XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 11-Sep-04 01:13:25 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_2.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_2.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_2.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_2.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g51030/9valid/c79a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:11-Sep-04 01:15:11 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g51030/9valid/c79/analyzed_input/analyzed_2.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -1050.5 COOR>REMARK E-NOE_restraints: 32.4928 COOR>REMARK E-CDIH_restraints: 1.59528 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.113378E-02 COOR>REMARK RMS-CDIH_restraints: 0.376218 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 2 17 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: 9-Sep-04 22:24:54 created by user: COOR>ATOM 1 HA MET 1 2.613 -0.932 -1.322 1.00 0.00 COOR>ATOM 2 CB MET 1 1.104 0.122 -2.423 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 12.310000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -47.894000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.646000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -42.509000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 31.613000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -8.704000 X-PLOR>evaluate ($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= 1966(MAXA= 36000) NBOND= 1989(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 130(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2614(MAXA= 36000) NBOND= 2421(MAXB= 36000) NTHETA= 3826(MAXT= 36000) NGRP= 346(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2080(MAXA= 36000) NBOND= 2065(MAXB= 36000) NTHETA= 3648(MAXT= 36000) NGRP= 168(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 384(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2125(MAXA= 36000) NBOND= 2095(MAXB= 36000) NTHETA= 3663(MAXT= 36000) NGRP= 183(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2773(MAXA= 36000) NBOND= 2527(MAXB= 36000) NTHETA= 3879(MAXT= 36000) NGRP= 399(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2125(MAXA= 36000) NBOND= 2095(MAXB= 36000) NTHETA= 3663(MAXT= 36000) NGRP= 183(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2773(MAXA= 36000) NBOND= 2527(MAXB= 36000) NTHETA= 3879(MAXT= 36000) NGRP= 399(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2185(MAXA= 36000) NBOND= 2135(MAXB= 36000) NTHETA= 3683(MAXT= 36000) NGRP= 203(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2833(MAXA= 36000) NBOND= 2567(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 419(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2404(MAXA= 36000) NBOND= 2281(MAXB= 36000) NTHETA= 3756(MAXT= 36000) NGRP= 276(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3052(MAXA= 36000) NBOND= 2713(MAXB= 36000) NTHETA= 3972(MAXT= 36000) NGRP= 492(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2521(MAXA= 36000) NBOND= 2359(MAXB= 36000) NTHETA= 3795(MAXT= 36000) NGRP= 315(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3169(MAXA= 36000) NBOND= 2791(MAXB= 36000) NTHETA= 4011(MAXT= 36000) NGRP= 531(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2521(MAXA= 36000) NBOND= 2359(MAXB= 36000) NTHETA= 3795(MAXT= 36000) NGRP= 315(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3169(MAXA= 36000) NBOND= 2791(MAXB= 36000) NTHETA= 4011(MAXT= 36000) NGRP= 531(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2536(MAXA= 36000) NBOND= 2369(MAXB= 36000) NTHETA= 3800(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3184(MAXA= 36000) NBOND= 2801(MAXB= 36000) NTHETA= 4016(MAXT= 36000) NGRP= 536(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2584(MAXA= 36000) NBOND= 2401(MAXB= 36000) NTHETA= 3816(MAXT= 36000) NGRP= 336(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3232(MAXA= 36000) NBOND= 2833(MAXB= 36000) NTHETA= 4032(MAXT= 36000) NGRP= 552(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2584(MAXA= 36000) NBOND= 2401(MAXB= 36000) NTHETA= 3816(MAXT= 36000) NGRP= 336(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3232(MAXA= 36000) NBOND= 2833(MAXB= 36000) NTHETA= 4032(MAXT= 36000) NGRP= 552(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2584(MAXA= 36000) NBOND= 2401(MAXB= 36000) NTHETA= 3816(MAXT= 36000) NGRP= 336(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3232(MAXA= 36000) NBOND= 2833(MAXB= 36000) NTHETA= 4032(MAXT= 36000) NGRP= 552(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2584(MAXA= 36000) NBOND= 2401(MAXB= 36000) NTHETA= 3816(MAXT= 36000) NGRP= 336(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3232(MAXA= 36000) NBOND= 2833(MAXB= 36000) NTHETA= 4032(MAXT= 36000) NGRP= 552(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2584(MAXA= 36000) NBOND= 2401(MAXB= 36000) NTHETA= 3816(MAXT= 36000) NGRP= 336(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3232(MAXA= 36000) NBOND= 2833(MAXB= 36000) NTHETA= 4032(MAXT= 36000) NGRP= 552(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2584(MAXA= 36000) NBOND= 2401(MAXB= 36000) NTHETA= 3816(MAXT= 36000) NGRP= 336(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3232(MAXA= 36000) NBOND= 2833(MAXB= 36000) NTHETA= 4032(MAXT= 36000) NGRP= 552(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2584(MAXA= 36000) NBOND= 2401(MAXB= 36000) NTHETA= 3816(MAXT= 36000) NGRP= 336(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3232(MAXA= 36000) NBOND= 2833(MAXB= 36000) NTHETA= 4032(MAXT= 36000) NGRP= 552(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2644(MAXA= 36000) NBOND= 2441(MAXB= 36000) NTHETA= 3836(MAXT= 36000) NGRP= 356(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3292(MAXA= 36000) NBOND= 2873(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 572(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2839(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3487(MAXA= 36000) NBOND= 3003(MAXB= 36000) NTHETA= 4117(MAXT= 36000) NGRP= 637(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3010(MAXA= 36000) NBOND= 2685(MAXB= 36000) NTHETA= 3958(MAXT= 36000) NGRP= 478(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3658(MAXA= 36000) NBOND= 3117(MAXB= 36000) NTHETA= 4174(MAXT= 36000) NGRP= 694(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3010(MAXA= 36000) NBOND= 2685(MAXB= 36000) NTHETA= 3958(MAXT= 36000) NGRP= 478(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3658(MAXA= 36000) NBOND= 3117(MAXB= 36000) NTHETA= 4174(MAXT= 36000) NGRP= 694(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3193(MAXA= 36000) NBOND= 2807(MAXB= 36000) NTHETA= 4019(MAXT= 36000) NGRP= 539(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3841(MAXA= 36000) NBOND= 3239(MAXB= 36000) NTHETA= 4235(MAXT= 36000) NGRP= 755(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3205(MAXA= 36000) NBOND= 2815(MAXB= 36000) NTHETA= 4023(MAXT= 36000) NGRP= 543(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3853(MAXA= 36000) NBOND= 3247(MAXB= 36000) NTHETA= 4239(MAXT= 36000) NGRP= 759(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3418(MAXA= 36000) NBOND= 2957(MAXB= 36000) NTHETA= 4094(MAXT= 36000) NGRP= 614(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4066(MAXA= 36000) NBOND= 3389(MAXB= 36000) NTHETA= 4310(MAXT= 36000) NGRP= 830(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3421(MAXA= 36000) NBOND= 2959(MAXB= 36000) NTHETA= 4095(MAXT= 36000) NGRP= 615(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4069(MAXA= 36000) NBOND= 3391(MAXB= 36000) NTHETA= 4311(MAXT= 36000) NGRP= 831(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3523(MAXA= 36000) NBOND= 3027(MAXB= 36000) NTHETA= 4129(MAXT= 36000) NGRP= 649(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4171(MAXA= 36000) NBOND= 3459(MAXB= 36000) NTHETA= 4345(MAXT= 36000) NGRP= 865(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3721(MAXA= 36000) NBOND= 3159(MAXB= 36000) NTHETA= 4195(MAXT= 36000) NGRP= 715(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4369(MAXA= 36000) NBOND= 3591(MAXB= 36000) NTHETA= 4411(MAXT= 36000) NGRP= 931(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3754(MAXA= 36000) NBOND= 3181(MAXB= 36000) NTHETA= 4206(MAXT= 36000) NGRP= 726(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4402(MAXA= 36000) NBOND= 3613(MAXB= 36000) NTHETA= 4422(MAXT= 36000) NGRP= 942(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3754(MAXA= 36000) NBOND= 3181(MAXB= 36000) NTHETA= 4206(MAXT= 36000) NGRP= 726(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4402(MAXA= 36000) NBOND= 3613(MAXB= 36000) NTHETA= 4422(MAXT= 36000) NGRP= 942(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3754(MAXA= 36000) NBOND= 3181(MAXB= 36000) NTHETA= 4206(MAXT= 36000) NGRP= 726(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4402(MAXA= 36000) NBOND= 3613(MAXB= 36000) NTHETA= 4422(MAXT= 36000) NGRP= 942(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3754(MAXA= 36000) NBOND= 3181(MAXB= 36000) NTHETA= 4206(MAXT= 36000) NGRP= 726(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4402(MAXA= 36000) NBOND= 3613(MAXB= 36000) NTHETA= 4422(MAXT= 36000) NGRP= 942(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3754(MAXA= 36000) NBOND= 3181(MAXB= 36000) NTHETA= 4206(MAXT= 36000) NGRP= 726(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4402(MAXA= 36000) NBOND= 3613(MAXB= 36000) NTHETA= 4422(MAXT= 36000) NGRP= 942(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3754(MAXA= 36000) NBOND= 3181(MAXB= 36000) NTHETA= 4206(MAXT= 36000) NGRP= 726(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4402(MAXA= 36000) NBOND= 3613(MAXB= 36000) NTHETA= 4422(MAXT= 36000) NGRP= 942(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3808(MAXA= 36000) NBOND= 3217(MAXB= 36000) NTHETA= 4224(MAXT= 36000) NGRP= 744(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4456(MAXA= 36000) NBOND= 3649(MAXB= 36000) NTHETA= 4440(MAXT= 36000) NGRP= 960(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3976(MAXA= 36000) NBOND= 3329(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 800(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4624(MAXA= 36000) NBOND= 3761(MAXB= 36000) NTHETA= 4496(MAXT= 36000) NGRP= 1016(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4132(MAXA= 36000) NBOND= 3433(MAXB= 36000) NTHETA= 4332(MAXT= 36000) NGRP= 852(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4780(MAXA= 36000) NBOND= 3865(MAXB= 36000) NTHETA= 4548(MAXT= 36000) NGRP= 1068(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4132(MAXA= 36000) NBOND= 3433(MAXB= 36000) NTHETA= 4332(MAXT= 36000) NGRP= 852(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4780(MAXA= 36000) NBOND= 3865(MAXB= 36000) NTHETA= 4548(MAXT= 36000) NGRP= 1068(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4294(MAXA= 36000) NBOND= 3541(MAXB= 36000) NTHETA= 4386(MAXT= 36000) NGRP= 906(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4942(MAXA= 36000) NBOND= 3973(MAXB= 36000) NTHETA= 4602(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4492(MAXA= 36000) NBOND= 3673(MAXB= 36000) NTHETA= 4452(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5140(MAXA= 36000) NBOND= 4105(MAXB= 36000) NTHETA= 4668(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4693(MAXA= 36000) NBOND= 3807(MAXB= 36000) NTHETA= 4519(MAXT= 36000) NGRP= 1039(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5341(MAXA= 36000) NBOND= 4239(MAXB= 36000) NTHETA= 4735(MAXT= 36000) NGRP= 1255(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4693(MAXA= 36000) NBOND= 3807(MAXB= 36000) NTHETA= 4519(MAXT= 36000) NGRP= 1039(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5341(MAXA= 36000) NBOND= 4239(MAXB= 36000) NTHETA= 4735(MAXT= 36000) NGRP= 1255(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4795(MAXA= 36000) NBOND= 3875(MAXB= 36000) NTHETA= 4553(MAXT= 36000) NGRP= 1073(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5443(MAXA= 36000) NBOND= 4307(MAXB= 36000) NTHETA= 4769(MAXT= 36000) NGRP= 1289(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5044(MAXA= 36000) NBOND= 4041(MAXB= 36000) NTHETA= 4636(MAXT= 36000) NGRP= 1156(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5692(MAXA= 36000) NBOND= 4473(MAXB= 36000) NTHETA= 4852(MAXT= 36000) NGRP= 1372(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5119(MAXA= 36000) NBOND= 4091(MAXB= 36000) NTHETA= 4661(MAXT= 36000) NGRP= 1181(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5767(MAXA= 36000) NBOND= 4523(MAXB= 36000) NTHETA= 4877(MAXT= 36000) NGRP= 1397(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5119(MAXA= 36000) NBOND= 4091(MAXB= 36000) NTHETA= 4661(MAXT= 36000) NGRP= 1181(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5767(MAXA= 36000) NBOND= 4523(MAXB= 36000) NTHETA= 4877(MAXT= 36000) NGRP= 1397(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5128(MAXA= 36000) NBOND= 4097(MAXB= 36000) NTHETA= 4664(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5776(MAXA= 36000) NBOND= 4529(MAXB= 36000) NTHETA= 4880(MAXT= 36000) NGRP= 1400(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5137(MAXA= 36000) NBOND= 4103(MAXB= 36000) NTHETA= 4667(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5785(MAXA= 36000) NBOND= 4535(MAXB= 36000) NTHETA= 4883(MAXT= 36000) NGRP= 1403(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5137(MAXA= 36000) NBOND= 4103(MAXB= 36000) NTHETA= 4667(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5785(MAXA= 36000) NBOND= 4535(MAXB= 36000) NTHETA= 4883(MAXT= 36000) NGRP= 1403(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5137(MAXA= 36000) NBOND= 4103(MAXB= 36000) NTHETA= 4667(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5785(MAXA= 36000) NBOND= 4535(MAXB= 36000) NTHETA= 4883(MAXT= 36000) NGRP= 1403(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5137(MAXA= 36000) NBOND= 4103(MAXB= 36000) NTHETA= 4667(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5785(MAXA= 36000) NBOND= 4535(MAXB= 36000) NTHETA= 4883(MAXT= 36000) NGRP= 1403(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5170(MAXA= 36000) NBOND= 4125(MAXB= 36000) NTHETA= 4678(MAXT= 36000) NGRP= 1198(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5818(MAXA= 36000) NBOND= 4557(MAXB= 36000) NTHETA= 4894(MAXT= 36000) NGRP= 1414(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5170(MAXA= 36000) NBOND= 4125(MAXB= 36000) NTHETA= 4678(MAXT= 36000) NGRP= 1198(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5818(MAXA= 36000) NBOND= 4557(MAXB= 36000) NTHETA= 4894(MAXT= 36000) NGRP= 1414(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5170(MAXA= 36000) NBOND= 4125(MAXB= 36000) NTHETA= 4678(MAXT= 36000) NGRP= 1198(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5818(MAXA= 36000) NBOND= 4557(MAXB= 36000) NTHETA= 4894(MAXT= 36000) NGRP= 1414(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5170(MAXA= 36000) NBOND= 4125(MAXB= 36000) NTHETA= 4678(MAXT= 36000) NGRP= 1198(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5818(MAXA= 36000) NBOND= 4557(MAXB= 36000) NTHETA= 4894(MAXT= 36000) NGRP= 1414(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5284(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4716(MAXT= 36000) NGRP= 1236(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5932(MAXA= 36000) NBOND= 4633(MAXB= 36000) NTHETA= 4932(MAXT= 36000) NGRP= 1452(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5287(MAXA= 36000) NBOND= 4203(MAXB= 36000) NTHETA= 4717(MAXT= 36000) NGRP= 1237(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5935(MAXA= 36000) NBOND= 4635(MAXB= 36000) NTHETA= 4933(MAXT= 36000) NGRP= 1453(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5287(MAXA= 36000) NBOND= 4203(MAXB= 36000) NTHETA= 4717(MAXT= 36000) NGRP= 1237(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5935(MAXA= 36000) NBOND= 4635(MAXB= 36000) NTHETA= 4933(MAXT= 36000) NGRP= 1453(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5422(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4762(MAXT= 36000) NGRP= 1282(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6070(MAXA= 36000) NBOND= 4725(MAXB= 36000) NTHETA= 4978(MAXT= 36000) NGRP= 1498(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5704(MAXA= 36000) NBOND= 4481(MAXB= 36000) NTHETA= 4856(MAXT= 36000) NGRP= 1376(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6352(MAXA= 36000) NBOND= 4913(MAXB= 36000) NTHETA= 5072(MAXT= 36000) NGRP= 1592(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5737(MAXA= 36000) NBOND= 4503(MAXB= 36000) NTHETA= 4867(MAXT= 36000) NGRP= 1387(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6385(MAXA= 36000) NBOND= 4935(MAXB= 36000) NTHETA= 5083(MAXT= 36000) NGRP= 1603(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5737(MAXA= 36000) NBOND= 4503(MAXB= 36000) NTHETA= 4867(MAXT= 36000) NGRP= 1387(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6385(MAXA= 36000) NBOND= 4935(MAXB= 36000) NTHETA= 5083(MAXT= 36000) NGRP= 1603(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5815(MAXA= 36000) NBOND= 4555(MAXB= 36000) NTHETA= 4893(MAXT= 36000) NGRP= 1413(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6463(MAXA= 36000) NBOND= 4987(MAXB= 36000) NTHETA= 5109(MAXT= 36000) NGRP= 1629(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5929(MAXA= 36000) NBOND= 4631(MAXB= 36000) NTHETA= 4931(MAXT= 36000) NGRP= 1451(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6577(MAXA= 36000) NBOND= 5063(MAXB= 36000) NTHETA= 5147(MAXT= 36000) NGRP= 1667(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5929(MAXA= 36000) NBOND= 4631(MAXB= 36000) NTHETA= 4931(MAXT= 36000) NGRP= 1451(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6577(MAXA= 36000) NBOND= 5063(MAXB= 36000) NTHETA= 5147(MAXT= 36000) NGRP= 1667(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5929(MAXA= 36000) NBOND= 4631(MAXB= 36000) NTHETA= 4931(MAXT= 36000) NGRP= 1451(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6577(MAXA= 36000) NBOND= 5063(MAXB= 36000) NTHETA= 5147(MAXT= 36000) NGRP= 1667(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5929(MAXA= 36000) NBOND= 4631(MAXB= 36000) NTHETA= 4931(MAXT= 36000) NGRP= 1451(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6577(MAXA= 36000) NBOND= 5063(MAXB= 36000) NTHETA= 5147(MAXT= 36000) NGRP= 1667(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5929(MAXA= 36000) NBOND= 4631(MAXB= 36000) NTHETA= 4931(MAXT= 36000) NGRP= 1451(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6577(MAXA= 36000) NBOND= 5063(MAXB= 36000) NTHETA= 5147(MAXT= 36000) NGRP= 1667(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5929(MAXA= 36000) NBOND= 4631(MAXB= 36000) NTHETA= 4931(MAXT= 36000) NGRP= 1451(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6577(MAXA= 36000) NBOND= 5063(MAXB= 36000) NTHETA= 5147(MAXT= 36000) NGRP= 1667(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5929(MAXA= 36000) NBOND= 4631(MAXB= 36000) NTHETA= 4931(MAXT= 36000) NGRP= 1451(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6577(MAXA= 36000) NBOND= 5063(MAXB= 36000) NTHETA= 5147(MAXT= 36000) NGRP= 1667(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5929(MAXA= 36000) NBOND= 4631(MAXB= 36000) NTHETA= 4931(MAXT= 36000) NGRP= 1451(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6577(MAXA= 36000) NBOND= 5063(MAXB= 36000) NTHETA= 5147(MAXT= 36000) NGRP= 1667(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5929(MAXA= 36000) NBOND= 4631(MAXB= 36000) NTHETA= 4931(MAXT= 36000) NGRP= 1451(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6577(MAXA= 36000) NBOND= 5063(MAXB= 36000) NTHETA= 5147(MAXT= 36000) NGRP= 1667(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5929(MAXA= 36000) NBOND= 4631(MAXB= 36000) NTHETA= 4931(MAXT= 36000) NGRP= 1451(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6577(MAXA= 36000) NBOND= 5063(MAXB= 36000) NTHETA= 5147(MAXT= 36000) NGRP= 1667(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5929(MAXA= 36000) NBOND= 4631(MAXB= 36000) NTHETA= 4931(MAXT= 36000) NGRP= 1451(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6577(MAXA= 36000) NBOND= 5063(MAXB= 36000) NTHETA= 5147(MAXT= 36000) NGRP= 1667(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5932(MAXA= 36000) NBOND= 4633(MAXB= 36000) NTHETA= 4932(MAXT= 36000) NGRP= 1452(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6580(MAXA= 36000) NBOND= 5065(MAXB= 36000) NTHETA= 5148(MAXT= 36000) NGRP= 1668(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5938(MAXA= 36000) NBOND= 4637(MAXB= 36000) NTHETA= 4934(MAXT= 36000) NGRP= 1454(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6586(MAXA= 36000) NBOND= 5069(MAXB= 36000) NTHETA= 5150(MAXT= 36000) NGRP= 1670(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5938(MAXA= 36000) NBOND= 4637(MAXB= 36000) NTHETA= 4934(MAXT= 36000) NGRP= 1454(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6586(MAXA= 36000) NBOND= 5069(MAXB= 36000) NTHETA= 5150(MAXT= 36000) NGRP= 1670(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5938(MAXA= 36000) NBOND= 4637(MAXB= 36000) NTHETA= 4934(MAXT= 36000) NGRP= 1454(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6586(MAXA= 36000) NBOND= 5069(MAXB= 36000) NTHETA= 5150(MAXT= 36000) NGRP= 1670(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5944(MAXA= 36000) NBOND= 4641(MAXB= 36000) NTHETA= 4936(MAXT= 36000) NGRP= 1456(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6592(MAXA= 36000) NBOND= 5073(MAXB= 36000) NTHETA= 5152(MAXT= 36000) NGRP= 1672(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5944(MAXA= 36000) NBOND= 4641(MAXB= 36000) NTHETA= 4936(MAXT= 36000) NGRP= 1456(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6592(MAXA= 36000) NBOND= 5073(MAXB= 36000) NTHETA= 5152(MAXT= 36000) NGRP= 1672(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5944(MAXA= 36000) NBOND= 4641(MAXB= 36000) NTHETA= 4936(MAXT= 36000) NGRP= 1456(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6592(MAXA= 36000) NBOND= 5073(MAXB= 36000) NTHETA= 5152(MAXT= 36000) NGRP= 1672(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5944(MAXA= 36000) NBOND= 4641(MAXB= 36000) NTHETA= 4936(MAXT= 36000) NGRP= 1456(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= 5944(MAXA= 36000) NBOND= 4641(MAXB= 36000) NTHETA= 4936(MAXT= 36000) NGRP= 1456(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 5944 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 NOE>assign (resid 81 and name HB# ) (resid 81 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 NOE>assign (resid 21 and name HB# ) (resid 26 and name HG2# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.760 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB# ) 0.000 0.000 5.840 SELRPN: 2 atoms have been selected out of 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 2 atoms have been selected out of 5944 NOE>assign (resid 53 and name HB# ) (resid 54 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 5944 SELRPN: 2 atoms have been selected out of 5944 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 2 atoms have been selected out of 5944 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3984 atoms have been selected out of 5944 SELRPN: 3984 atoms have been selected out of 5944 SELRPN: 3984 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5944 SELRPN: 1960 atoms have been selected out of 5944 SELRPN: 1960 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11952 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15032 exclusions, 5050 interactions(1-4) and 9982 GB exclusions NBONDS: found 566414 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11666.316 grad(E)=13.976 E(BOND)=148.790 E(ANGL)=84.189 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1070.540 E(ELEC)=-13970.411 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11756.491 grad(E)=12.872 E(BOND)=152.773 E(ANGL)=90.053 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1062.699 E(ELEC)=-14062.592 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11921.905 grad(E)=12.229 E(BOND)=253.903 E(ANGL)=234.794 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1031.923 E(ELEC)=-14443.102 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12113.672 grad(E)=11.192 E(BOND)=395.411 E(ANGL)=147.883 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1008.126 E(ELEC)=-14665.669 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12198.925 grad(E)=11.508 E(BOND)=666.079 E(ANGL)=94.129 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=981.606 E(ELEC)=-14941.316 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12471.269 grad(E)=11.135 E(BOND)=715.578 E(ANGL)=97.433 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=984.611 E(ELEC)=-15269.467 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-12637.449 grad(E)=12.780 E(BOND)=1063.605 E(ANGL)=121.640 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1006.396 E(ELEC)=-15829.667 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-13060.767 grad(E)=15.085 E(BOND)=871.355 E(ANGL)=191.691 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1060.466 E(ELEC)=-16184.856 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13061.221 grad(E)=14.837 E(BOND)=872.364 E(ANGL)=182.186 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1057.673 E(ELEC)=-16174.021 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13501.075 grad(E)=13.113 E(BOND)=841.424 E(ANGL)=175.802 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1111.887 E(ELEC)=-16630.764 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13503.912 grad(E)=12.742 E(BOND)=832.799 E(ANGL)=155.861 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1105.625 E(ELEC)=-16598.774 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13667.782 grad(E)=11.636 E(BOND)=566.273 E(ANGL)=133.377 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1092.352 E(ELEC)=-16460.361 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13673.378 grad(E)=11.144 E(BOND)=595.815 E(ANGL)=117.912 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1094.094 E(ELEC)=-16481.774 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13751.656 grad(E)=10.685 E(BOND)=497.235 E(ANGL)=98.499 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1089.424 E(ELEC)=-16437.391 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13770.176 grad(E)=11.017 E(BOND)=442.425 E(ANGL)=103.366 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1086.345 E(ELEC)=-16402.888 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13838.306 grad(E)=11.318 E(BOND)=371.639 E(ANGL)=193.376 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1069.090 E(ELEC)=-16472.988 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13840.392 grad(E)=11.035 E(BOND)=379.944 E(ANGL)=170.428 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1071.362 E(ELEC)=-16462.703 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13955.136 grad(E)=10.866 E(BOND)=327.821 E(ANGL)=163.125 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1061.952 E(ELEC)=-16508.611 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-14051.471 grad(E)=11.786 E(BOND)=332.875 E(ANGL)=162.028 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1055.017 E(ELEC)=-16601.968 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 566709 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-14287.412 grad(E)=12.043 E(BOND)=494.720 E(ANGL)=131.969 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1023.383 E(ELEC)=-16938.061 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-14290.910 grad(E)=12.370 E(BOND)=531.117 E(ANGL)=140.419 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1021.533 E(ELEC)=-16984.555 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-14333.234 grad(E)=12.925 E(BOND)=925.452 E(ANGL)=178.383 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=983.589 E(ELEC)=-17421.234 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-14423.696 grad(E)=10.755 E(BOND)=700.607 E(ANGL)=102.920 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=997.197 E(ELEC)=-17224.997 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-14468.370 grad(E)=10.565 E(BOND)=639.870 E(ANGL)=101.728 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=992.958 E(ELEC)=-17203.502 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-14504.977 grad(E)=10.837 E(BOND)=562.766 E(ANGL)=106.770 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=985.106 E(ELEC)=-17160.195 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-14563.095 grad(E)=11.787 E(BOND)=499.334 E(ANGL)=168.730 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=994.571 E(ELEC)=-17226.306 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-14569.020 grad(E)=11.178 E(BOND)=509.673 E(ANGL)=140.112 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=991.670 E(ELEC)=-17211.051 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-14661.069 grad(E)=10.932 E(BOND)=470.210 E(ANGL)=142.313 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1010.217 E(ELEC)=-17284.385 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14684.226 grad(E)=11.268 E(BOND)=473.117 E(ANGL)=157.563 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1032.083 E(ELEC)=-17347.565 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-14693.688 grad(E)=12.927 E(BOND)=431.111 E(ANGL)=159.301 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1043.171 E(ELEC)=-17327.847 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-14743.902 grad(E)=10.802 E(BOND)=443.723 E(ANGL)=112.052 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1037.087 E(ELEC)=-17337.341 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-14801.379 grad(E)=10.578 E(BOND)=461.098 E(ANGL)=108.473 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1043.121 E(ELEC)=-17414.647 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-14874.298 grad(E)=11.182 E(BOND)=599.685 E(ANGL)=133.629 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1073.350 E(ELEC)=-17681.538 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 567278 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0011 ----------------------- | Etotal =-14921.520 grad(E)=11.792 E(BOND)=771.507 E(ANGL)=134.666 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1144.931 E(ELEC)=-17973.200 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-14953.380 grad(E)=10.930 E(BOND)=673.853 E(ANGL)=113.659 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1109.031 E(ELEC)=-17850.499 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-15049.550 grad(E)=10.723 E(BOND)=563.667 E(ANGL)=106.202 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1138.792 E(ELEC)=-17858.787 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-15058.059 grad(E)=11.069 E(BOND)=537.860 E(ANGL)=113.275 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1152.550 E(ELEC)=-17862.320 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-15120.463 grad(E)=11.204 E(BOND)=418.491 E(ANGL)=168.379 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1145.686 E(ELEC)=-17853.595 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-15132.603 grad(E)=10.759 E(BOND)=438.583 E(ANGL)=137.383 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1147.023 E(ELEC)=-17856.168 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-15189.869 grad(E)=10.734 E(BOND)=407.665 E(ANGL)=127.389 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1133.570 E(ELEC)=-17859.071 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- 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 5944 X-PLOR> vector do (refx=x) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refy=y) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refz=z) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2307 atoms have been selected out of 5944 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5944 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5944 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5944 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5944 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5944 SELRPN: 0 atoms have been selected out of 5944 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17832 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15032 exclusions, 5050 interactions(1-4) and 9982 GB exclusions NBONDS: found 567325 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 =-15189.869 grad(E)=10.734 E(BOND)=407.665 E(ANGL)=127.389 | | E(DIHE)=966.258 E(IMPR)=0.231 E(VDW )=1133.570 E(ELEC)=-17859.071 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15171.517 grad(E)=10.515 E(BOND)=400.869 E(ANGL)=126.557 | | E(DIHE)=966.188 E(IMPR)=29.184 E(VDW )=1132.061 E(ELEC)=-17860.353 | | E(HARM)=0.001 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=32.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-15190.861 grad(E)=10.710 E(BOND)=407.027 E(ANGL)=127.311 | | E(DIHE)=966.251 E(IMPR)=0.231 E(VDW )=1133.431 E(ELEC)=-17859.189 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=32.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-15166.773 grad(E)=10.634 E(BOND)=403.925 E(ANGL)=126.931 | | E(DIHE)=966.220 E(IMPR)=29.150 E(VDW )=1132.745 E(ELEC)=-17859.771 | | E(HARM)=0.000 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=32.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.065 grad(E)=10.704 E(BOND)=406.896 E(ANGL)=127.294 | | E(DIHE)=966.250 E(IMPR)=0.231 E(VDW )=1133.402 E(ELEC)=-17859.214 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=32.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-15164.482 grad(E)=10.691 E(BOND)=405.405 E(ANGL)=127.112 | | E(DIHE)=966.235 E(IMPR)=29.134 E(VDW )=1133.073 E(ELEC)=-17859.492 | | E(HARM)=0.000 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=32.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.112 grad(E)=10.703 E(BOND)=406.866 E(ANGL)=127.291 | | E(DIHE)=966.250 E(IMPR)=0.231 E(VDW )=1133.395 E(ELEC)=-17859.219 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=32.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-15163.355 grad(E)=10.718 E(BOND)=406.134 E(ANGL)=127.201 | | E(DIHE)=966.242 E(IMPR)=29.126 E(VDW )=1133.234 E(ELEC)=-17859.356 | | E(HARM)=0.000 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=32.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.124 grad(E)=10.703 E(BOND)=406.859 E(ANGL)=127.290 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.393 E(ELEC)=-17859.221 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=32.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.796 grad(E)=10.732 E(BOND)=406.496 E(ANGL)=127.245 | | E(DIHE)=966.246 E(IMPR)=29.122 E(VDW )=1133.314 E(ELEC)=-17859.288 | | E(HARM)=0.000 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=32.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.126 grad(E)=10.703 E(BOND)=406.857 E(ANGL)=127.290 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.393 E(ELEC)=-17859.221 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=32.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.517 grad(E)=10.739 E(BOND)=406.676 E(ANGL)=127.268 | | E(DIHE)=966.248 E(IMPR)=29.120 E(VDW )=1133.353 E(ELEC)=-17859.255 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.127 grad(E)=10.703 E(BOND)=406.856 E(ANGL)=127.290 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.393 E(ELEC)=-17859.221 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.378 grad(E)=10.742 E(BOND)=406.766 E(ANGL)=127.279 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.373 E(ELEC)=-17859.238 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.127 grad(E)=10.703 E(BOND)=406.856 E(ANGL)=127.290 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.393 E(ELEC)=-17859.221 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.197 grad(E)=10.701 E(BOND)=406.811 E(ANGL)=127.284 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.383 E(ELEC)=-17859.229 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.232 grad(E)=10.700 E(BOND)=406.789 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.361 grad(E)=10.743 E(BOND)=406.778 E(ANGL)=127.280 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.376 E(ELEC)=-17859.236 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.232 grad(E)=10.700 E(BOND)=406.789 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.352 grad(E)=10.743 E(BOND)=406.783 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.377 E(ELEC)=-17859.235 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.232 grad(E)=10.700 E(BOND)=406.789 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.348 grad(E)=10.743 E(BOND)=406.786 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.232 grad(E)=10.700 E(BOND)=406.789 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.234 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.347 grad(E)=10.743 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.234 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.347 grad(E)=10.743 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.346 grad(E)=10.743 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.346 grad(E)=10.743 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.346 grad(E)=10.743 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.346 grad(E)=10.743 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.346 grad(E)=10.743 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17832 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15172.839 grad(E)=10.482 E(BOND)=400.023 E(ANGL)=126.454 | | E(DIHE)=966.179 E(IMPR)=29.193 E(VDW )=1131.867 E(ELEC)=-17860.519 | | E(HARM)=0.001 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=32.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-15163.325 grad(E)=10.719 E(BOND)=406.154 E(ANGL)=127.203 | | E(DIHE)=966.242 E(IMPR)=29.126 E(VDW )=1133.238 E(ELEC)=-17859.352 | | E(HARM)=0.000 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=32.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.355 grad(E)=10.743 E(BOND)=406.781 E(ANGL)=127.280 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.377 E(ELEC)=-17859.235 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.347 grad(E)=10.743 E(BOND)=406.786 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.347 grad(E)=10.743 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.347 grad(E)=10.743 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.346 grad(E)=10.743 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.346 grad(E)=10.743 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.346 grad(E)=10.743 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.346 grad(E)=10.743 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.346 grad(E)=10.743 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.346 grad(E)=10.743 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.346 grad(E)=10.743 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.346 grad(E)=10.743 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.346 grad(E)=10.743 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.346 grad(E)=10.743 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.346 grad(E)=10.743 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.346 grad(E)=10.743 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-15162.346 grad(E)=10.743 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=29.119 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5944 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5944 atoms have been selected out of 5944 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2307 atoms have been selected out of 5944 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61582 -22.78290 10.42082 velocity [A/ps] : 0.00694 -0.01303 0.00968 ang. mom. [amu A/ps] : 189864.17555 -22584.39070 -75481.56741 kin. ener. [Kcal/mol] : 0.11069 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61582 -22.78290 10.42082 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)=-13423.096 E(kin)=1768.139 temperature=99.795 | | Etotal =-15191.235 grad(E)=10.700 E(BOND)=406.787 E(ANGL)=127.281 | | E(DIHE)=966.249 E(IMPR)=0.231 E(VDW )=1133.378 E(ELEC)=-17859.234 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13030.072 E(kin)=1757.844 temperature=99.213 | | Etotal =-14787.916 grad(E)=15.206 E(BOND)=834.605 E(ANGL)=529.638 | | E(DIHE)=926.280 E(IMPR)=60.390 E(VDW )=791.390 E(ELEC)=-18711.138 | | E(HARM)=755.396 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=19.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13040.896 E(kin)=1717.216 temperature=96.920 | | Etotal =-14758.111 grad(E)=14.299 E(BOND)=726.129 E(ANGL)=433.201 | | E(DIHE)=935.319 E(IMPR)=46.404 E(VDW )=816.119 E(ELEC)=-18371.588 | | E(HARM)=634.214 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=16.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.156 E(kin)=135.995 temperature=7.676 | | Etotal =130.118 grad(E)=1.373 E(BOND)=98.871 E(ANGL)=86.341 | | E(DIHE)=12.287 E(IMPR)=12.813 E(VDW )=99.480 E(ELEC)=233.546 | | E(HARM)=287.676 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=5.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13403.927 E(kin)=1824.325 temperature=102.966 | | Etotal =-15228.253 grad(E)=14.275 E(BOND)=799.169 E(ANGL)=532.595 | | E(DIHE)=901.627 E(IMPR)=87.930 E(VDW )=826.996 E(ELEC)=-19147.765 | | E(HARM)=750.051 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=17.497 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13225.185 E(kin)=1835.392 temperature=103.590 | | Etotal =-15060.577 grad(E)=14.001 E(BOND)=740.524 E(ANGL)=525.637 | | E(DIHE)=906.570 E(IMPR)=81.951 E(VDW )=803.052 E(ELEC)=-18947.465 | | E(HARM)=802.686 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=21.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.159 E(kin)=74.523 temperature=4.206 | | Etotal =115.618 grad(E)=0.928 E(BOND)=96.935 E(ANGL)=43.057 | | E(DIHE)=7.003 E(IMPR)=8.702 E(VDW )=20.026 E(ELEC)=119.774 | | E(HARM)=31.859 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=2.440 | | 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)=-13133.040 E(kin)=1776.304 temperature=100.255 | | Etotal =-14909.344 grad(E)=14.150 E(BOND)=733.326 E(ANGL)=479.419 | | E(DIHE)=920.944 E(IMPR)=64.177 E(VDW )=809.585 E(ELEC)=-18659.526 | | E(HARM)=718.450 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=18.707 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.730 E(kin)=124.561 temperature=7.030 | | Etotal =194.988 grad(E)=1.182 E(BOND)=98.172 E(ANGL)=82.404 | | E(DIHE)=17.511 E(IMPR)=20.877 E(VDW )=72.051 E(ELEC)=342.569 | | E(HARM)=221.319 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=4.986 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13500.269 E(kin)=1797.678 temperature=101.462 | | Etotal =-15297.946 grad(E)=13.345 E(BOND)=671.509 E(ANGL)=429.635 | | E(DIHE)=912.675 E(IMPR)=58.537 E(VDW )=776.655 E(ELEC)=-18896.429 | | E(HARM)=730.689 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=14.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13485.106 E(kin)=1786.898 temperature=100.853 | | Etotal =-15272.004 grad(E)=13.490 E(BOND)=709.427 E(ANGL)=467.599 | | E(DIHE)=904.614 E(IMPR)=75.001 E(VDW )=811.669 E(ELEC)=-18969.959 | | E(HARM)=709.156 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=16.050 | | 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)=27.182 E(kin)=64.032 temperature=3.614 | | Etotal =60.269 grad(E)=0.860 E(BOND)=85.985 E(ANGL)=33.811 | | E(DIHE)=3.755 E(IMPR)=8.368 E(VDW )=23.551 E(ELEC)=74.202 | | E(HARM)=18.601 E(CDIH)=1.177 E(NCS )=0.000 E(NOE )=2.158 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13250.396 E(kin)=1779.835 temperature=100.455 | | Etotal =-15030.231 grad(E)=13.930 E(BOND)=725.360 E(ANGL)=475.479 | | E(DIHE)=915.501 E(IMPR)=67.785 E(VDW )=810.280 E(ELEC)=-18763.004 | | E(HARM)=715.352 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=17.821 | | 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 150 steps ----------------------- | E(kin)+E(total)=209.169 E(kin)=108.330 temperature=6.114 | | Etotal =236.188 grad(E)=1.129 E(BOND)=94.956 E(ANGL)=70.278 | | E(DIHE)=16.382 E(IMPR)=18.437 E(VDW )=60.388 E(ELEC)=318.569 | | E(HARM)=181.078 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=4.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13534.855 E(kin)=1730.980 temperature=97.697 | | Etotal =-15265.836 grad(E)=13.504 E(BOND)=660.622 E(ANGL)=451.031 | | E(DIHE)=921.279 E(IMPR)=56.614 E(VDW )=796.516 E(ELEC)=-18857.981 | | E(HARM)=686.546 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=15.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13510.164 E(kin)=1776.406 temperature=100.261 | | Etotal =-15286.569 grad(E)=13.459 E(BOND)=687.019 E(ANGL)=431.933 | | E(DIHE)=919.306 E(IMPR)=54.903 E(VDW )=784.540 E(ELEC)=-18881.305 | | E(HARM)=696.441 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=16.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.258 E(kin)=45.877 temperature=2.589 | | Etotal =45.945 grad(E)=0.594 E(BOND)=89.090 E(ANGL)=22.274 | | E(DIHE)=3.927 E(IMPR)=3.174 E(VDW )=10.580 E(ELEC)=67.728 | | E(HARM)=21.840 E(CDIH)=0.712 E(NCS )=0.000 E(NOE )=1.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13315.338 E(kin)=1778.978 temperature=100.406 | | Etotal =-15094.316 grad(E)=13.812 E(BOND)=715.775 E(ANGL)=464.593 | | E(DIHE)=916.452 E(IMPR)=64.565 E(VDW )=803.845 E(ELEC)=-18792.579 | | E(HARM)=710.624 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=17.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=213.347 E(kin)=96.591 temperature=5.452 | | Etotal =233.852 grad(E)=1.042 E(BOND)=94.986 E(ANGL)=64.683 | | E(DIHE)=14.417 E(IMPR)=16.988 E(VDW )=53.733 E(ELEC)=282.640 | | E(HARM)=157.411 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=3.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61562 -22.78091 10.41980 velocity [A/ps] : -0.02524 0.01115 -0.02599 ang. mom. [amu A/ps] :-156883.93693 245472.39716 41771.29121 kin. ener. [Kcal/mol] : 0.51032 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: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2307 atoms have been selected out of 5944 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61562 -22.78091 10.41980 velocity [A/ps] : 0.01695 0.00188 -0.00884 ang. mom. [amu A/ps] : 153230.10162 26970.66521 -63883.05684 kin. ener. [Kcal/mol] : 0.13097 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61562 -22.78091 10.41980 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)=-12386.956 E(kin)=3565.425 temperature=201.234 | | Etotal =-15952.381 grad(E)=13.353 E(BOND)=660.622 E(ANGL)=451.031 | | E(DIHE)=921.279 E(IMPR)=56.614 E(VDW )=796.516 E(ELEC)=-18857.981 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=15.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10158.669 E(kin)=3308.172 temperature=186.715 | | Etotal =-13466.841 grad(E)=23.174 E(BOND)=1503.168 E(ANGL)=962.242 | | E(DIHE)=898.322 E(IMPR)=94.404 E(VDW )=718.556 E(ELEC)=-18882.241 | | E(HARM)=1207.882 E(CDIH)=7.888 E(NCS )=0.000 E(NOE )=22.938 | | 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)=-11022.278 E(kin)=3180.542 temperature=179.511 | | Etotal =-14202.820 grad(E)=20.632 E(BOND)=1201.668 E(ANGL)=797.859 | | E(DIHE)=911.808 E(IMPR)=76.377 E(VDW )=785.399 E(ELEC)=-18957.141 | | E(HARM)=955.334 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=19.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=714.043 E(kin)=229.573 temperature=12.957 | | Etotal =594.985 grad(E)=2.028 E(BOND)=153.651 E(ANGL)=125.470 | | E(DIHE)=6.935 E(IMPR)=10.300 E(VDW )=57.921 E(ELEC)=109.038 | | E(HARM)=438.320 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=1.696 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10249.677 E(kin)=3453.209 temperature=194.901 | | Etotal =-13702.886 grad(E)=23.198 E(BOND)=1391.403 E(ANGL)=1010.756 | | E(DIHE)=889.676 E(IMPR)=97.023 E(VDW )=803.934 E(ELEC)=-19055.587 | | E(HARM)=1131.919 E(CDIH)=6.551 E(NCS )=0.000 E(NOE )=21.439 | | 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)=-10224.813 E(kin)=3564.352 temperature=201.174 | | Etotal =-13789.165 grad(E)=21.925 E(BOND)=1312.770 E(ANGL)=913.923 | | E(DIHE)=890.586 E(IMPR)=100.968 E(VDW )=754.222 E(ELEC)=-18918.771 | | E(HARM)=1124.296 E(CDIH)=8.090 E(NCS )=0.000 E(NOE )=24.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.558 E(kin)=147.862 temperature=8.345 | | Etotal =140.844 grad(E)=1.273 E(BOND)=135.165 E(ANGL)=82.144 | | E(DIHE)=4.770 E(IMPR)=6.877 E(VDW )=20.732 E(ELEC)=93.226 | | E(HARM)=21.748 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=2.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10623.546 E(kin)=3372.447 temperature=190.342 | | Etotal =-13995.993 grad(E)=21.278 E(BOND)=1257.219 E(ANGL)=855.891 | | E(DIHE)=901.197 E(IMPR)=88.672 E(VDW )=769.811 E(ELEC)=-18937.956 | | E(HARM)=1039.815 E(CDIH)=7.139 E(NCS )=0.000 E(NOE )=22.220 | | 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 100 steps ----------------------- | E(kin)+E(total)=643.911 E(kin)=272.233 temperature=15.365 | | Etotal =479.270 grad(E)=1.812 E(BOND)=155.000 E(ANGL)=120.884 | | E(DIHE)=12.166 E(IMPR)=15.095 E(VDW )=46.210 E(ELEC)=103.239 | | E(HARM)=321.614 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=3.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10281.020 E(kin)=3587.639 temperature=202.488 | | Etotal =-13868.659 grad(E)=21.645 E(BOND)=1240.950 E(ANGL)=830.472 | | E(DIHE)=900.851 E(IMPR)=77.419 E(VDW )=760.732 E(ELEC)=-18776.908 | | E(HARM)=1069.780 E(CDIH)=9.076 E(NCS )=0.000 E(NOE )=18.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10268.972 E(kin)=3551.507 temperature=200.449 | | Etotal =-13820.479 grad(E)=21.820 E(BOND)=1294.054 E(ANGL)=900.583 | | E(DIHE)=891.204 E(IMPR)=86.900 E(VDW )=803.303 E(ELEC)=-18874.783 | | E(HARM)=1049.366 E(CDIH)=8.413 E(NCS )=0.000 E(NOE )=20.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.329 E(kin)=127.832 temperature=7.215 | | Etotal =125.609 grad(E)=1.022 E(BOND)=127.998 E(ANGL)=68.201 | | E(DIHE)=5.255 E(IMPR)=4.698 E(VDW )=21.315 E(ELEC)=84.520 | | E(HARM)=31.921 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=2.706 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10505.354 E(kin)=3432.134 temperature=193.711 | | Etotal =-13937.488 grad(E)=21.459 E(BOND)=1269.498 E(ANGL)=870.789 | | E(DIHE)=897.866 E(IMPR)=88.082 E(VDW )=780.975 E(ELEC)=-18916.898 | | E(HARM)=1042.999 E(CDIH)=7.564 E(NCS )=0.000 E(NOE )=21.640 | | 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 150 steps ----------------------- | E(kin)+E(total)=552.080 E(kin)=248.956 temperature=14.051 | | Etotal =406.494 grad(E)=1.613 E(BOND)=147.578 E(ANGL)=108.334 | | E(DIHE)=11.405 E(IMPR)=12.648 E(VDW )=42.712 E(ELEC)=101.851 | | E(HARM)=263.281 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=3.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10248.721 E(kin)=3513.527 temperature=198.305 | | Etotal =-13762.248 grad(E)=21.760 E(BOND)=1234.521 E(ANGL)=803.541 | | E(DIHE)=920.602 E(IMPR)=65.505 E(VDW )=847.976 E(ELEC)=-18621.745 | | E(HARM)=960.160 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=21.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10268.990 E(kin)=3537.764 temperature=199.673 | | Etotal =-13806.753 grad(E)=21.794 E(BOND)=1273.009 E(ANGL)=870.976 | | E(DIHE)=907.523 E(IMPR)=77.216 E(VDW )=751.100 E(ELEC)=-18776.866 | | E(HARM)=1059.637 E(CDIH)=8.147 E(NCS )=0.000 E(NOE )=22.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.269 E(kin)=88.006 temperature=4.967 | | Etotal =86.317 grad(E)=0.665 E(BOND)=119.522 E(ANGL)=43.573 | | E(DIHE)=7.050 E(IMPR)=6.550 E(VDW )=35.443 E(ELEC)=92.051 | | E(HARM)=41.249 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=1.821 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10446.263 E(kin)=3458.541 temperature=195.202 | | Etotal =-13904.804 grad(E)=21.543 E(BOND)=1270.375 E(ANGL)=870.835 | | E(DIHE)=900.280 E(IMPR)=85.365 E(VDW )=773.506 E(ELEC)=-18881.890 | | E(HARM)=1047.158 E(CDIH)=7.710 E(NCS )=0.000 E(NOE )=21.856 | | 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 200 steps ----------------------- | E(kin)+E(total)=489.098 E(kin)=224.751 temperature=12.685 | | Etotal =359.160 grad(E)=1.444 E(BOND)=141.096 E(ANGL)=96.316 | | E(DIHE)=11.290 E(IMPR)=12.363 E(VDW )=43.007 E(ELEC)=116.513 | | E(HARM)=229.053 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=2.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61555 -22.77788 10.41770 velocity [A/ps] : -0.00993 0.00938 0.04686 ang. mom. [amu A/ps] : -90151.83584 75842.98160 51223.47778 kin. ener. [Kcal/mol] : 0.84625 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: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2307 atoms have been selected out of 5944 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61555 -22.77788 10.41770 velocity [A/ps] : -0.00514 0.02286 0.01602 ang. mom. [amu A/ps] : -81902.78723 -46726.83006 150410.79196 kin. ener. [Kcal/mol] : 0.28610 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61555 -22.77788 10.41770 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)=-9446.155 E(kin)=5276.253 temperature=297.794 | | Etotal =-14722.408 grad(E)=21.374 E(BOND)=1234.521 E(ANGL)=803.541 | | E(DIHE)=920.602 E(IMPR)=65.505 E(VDW )=847.976 E(ELEC)=-18621.745 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=21.655 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6718.806 E(kin)=5131.179 temperature=289.606 | | Etotal =-11849.985 grad(E)=29.385 E(BOND)=2079.261 E(ANGL)=1361.569 | | E(DIHE)=894.816 E(IMPR)=101.542 E(VDW )=673.293 E(ELEC)=-18610.478 | | E(HARM)=1615.892 E(CDIH)=6.436 E(NCS )=0.000 E(NOE )=27.683 | | 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)=-7787.713 E(kin)=4871.361 temperature=274.942 | | Etotal =-12659.074 grad(E)=26.941 E(BOND)=1798.792 E(ANGL)=1214.394 | | E(DIHE)=903.537 E(IMPR)=91.451 E(VDW )=771.764 E(ELEC)=-18736.392 | | E(HARM)=1262.466 E(CDIH)=8.322 E(NCS )=0.000 E(NOE )=26.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=894.814 E(kin)=256.692 temperature=14.488 | | Etotal =747.985 grad(E)=1.739 E(BOND)=161.507 E(ANGL)=131.760 | | E(DIHE)=9.882 E(IMPR)=8.168 E(VDW )=85.266 E(ELEC)=121.869 | | E(HARM)=565.133 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=3.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6780.208 E(kin)=5293.562 temperature=298.771 | | Etotal =-12073.770 grad(E)=29.316 E(BOND)=2033.467 E(ANGL)=1426.049 | | E(DIHE)=881.436 E(IMPR)=107.238 E(VDW )=857.511 E(ELEC)=-18910.145 | | E(HARM)=1492.720 E(CDIH)=8.531 E(NCS )=0.000 E(NOE )=29.424 | | 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)=-6755.232 E(kin)=5329.699 temperature=300.811 | | Etotal =-12084.932 grad(E)=28.415 E(BOND)=1959.861 E(ANGL)=1349.351 | | E(DIHE)=883.511 E(IMPR)=107.801 E(VDW )=787.721 E(ELEC)=-18707.654 | | E(HARM)=1497.593 E(CDIH)=9.052 E(NCS )=0.000 E(NOE )=27.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.400 E(kin)=112.411 temperature=6.345 | | Etotal =109.999 grad(E)=0.874 E(BOND)=118.163 E(ANGL)=79.541 | | E(DIHE)=6.200 E(IMPR)=4.079 E(VDW )=52.141 E(ELEC)=105.860 | | E(HARM)=24.774 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=3.066 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7271.473 E(kin)=5100.530 temperature=287.876 | | Etotal =-12372.003 grad(E)=27.678 E(BOND)=1879.327 E(ANGL)=1281.873 | | E(DIHE)=893.524 E(IMPR)=99.626 E(VDW )=779.743 E(ELEC)=-18722.023 | | E(HARM)=1380.029 E(CDIH)=8.687 E(NCS )=0.000 E(NOE )=27.212 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=816.776 E(kin)=302.955 temperature=17.099 | | Etotal =606.795 grad(E)=1.561 E(BOND)=162.817 E(ANGL)=128.051 | | E(DIHE)=12.973 E(IMPR)=10.417 E(VDW )=71.121 E(ELEC)=115.046 | | E(HARM)=416.912 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=3.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6783.933 E(kin)=5303.590 temperature=299.337 | | Etotal =-12087.522 grad(E)=28.138 E(BOND)=1868.974 E(ANGL)=1351.526 | | E(DIHE)=897.121 E(IMPR)=97.308 E(VDW )=795.592 E(ELEC)=-18581.816 | | E(HARM)=1447.187 E(CDIH)=10.479 E(NCS )=0.000 E(NOE )=26.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6811.345 E(kin)=5314.456 temperature=299.950 | | Etotal =-12125.801 grad(E)=28.275 E(BOND)=1933.765 E(ANGL)=1329.648 | | E(DIHE)=891.258 E(IMPR)=100.054 E(VDW )=851.034 E(ELEC)=-18702.460 | | E(HARM)=1433.964 E(CDIH)=10.179 E(NCS )=0.000 E(NOE )=26.758 | | 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)=13.238 E(kin)=88.171 temperature=4.976 | | Etotal =87.927 grad(E)=0.716 E(BOND)=102.832 E(ANGL)=62.479 | | E(DIHE)=5.822 E(IMPR)=2.476 E(VDW )=19.884 E(ELEC)=97.633 | | E(HARM)=26.342 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=1.685 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7118.097 E(kin)=5171.839 temperature=291.901 | | Etotal =-12289.935 grad(E)=27.877 E(BOND)=1897.473 E(ANGL)=1297.798 | | E(DIHE)=892.769 E(IMPR)=99.768 E(VDW )=803.506 E(ELEC)=-18715.502 | | E(HARM)=1398.008 E(CDIH)=9.184 E(NCS )=0.000 E(NOE )=27.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=701.324 E(kin)=271.936 temperature=15.348 | | Etotal =511.385 grad(E)=1.369 E(BOND)=147.839 E(ANGL)=112.871 | | E(DIHE)=11.164 E(IMPR)=8.627 E(VDW )=68.069 E(ELEC)=109.937 | | E(HARM)=341.694 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=2.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6841.854 E(kin)=5448.249 temperature=307.502 | | Etotal =-12290.103 grad(E)=27.395 E(BOND)=1815.207 E(ANGL)=1261.247 | | E(DIHE)=923.387 E(IMPR)=88.665 E(VDW )=799.768 E(ELEC)=-18533.214 | | E(HARM)=1316.926 E(CDIH)=6.722 E(NCS )=0.000 E(NOE )=31.191 | | 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)=-6780.397 E(kin)=5328.571 temperature=300.747 | | Etotal =-12108.967 grad(E)=28.351 E(BOND)=1924.303 E(ANGL)=1318.724 | | E(DIHE)=911.314 E(IMPR)=97.155 E(VDW )=787.177 E(ELEC)=-18632.152 | | E(HARM)=1445.215 E(CDIH)=9.654 E(NCS )=0.000 E(NOE )=29.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.736 E(kin)=65.134 temperature=3.676 | | Etotal =73.084 grad(E)=0.502 E(BOND)=107.871 E(ANGL)=44.138 | | E(DIHE)=7.519 E(IMPR)=3.550 E(VDW )=9.213 E(ELEC)=96.017 | | E(HARM)=51.111 E(CDIH)=2.487 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7033.672 E(kin)=5211.022 temperature=294.112 | | Etotal =-12244.693 grad(E)=27.995 E(BOND)=1904.180 E(ANGL)=1303.029 | | E(DIHE)=897.405 E(IMPR)=99.115 E(VDW )=799.424 E(ELEC)=-18694.665 | | E(HARM)=1409.810 E(CDIH)=9.302 E(NCS )=0.000 E(NOE )=27.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=624.823 E(kin)=247.242 temperature=13.954 | | Etotal =451.233 grad(E)=1.229 E(BOND)=139.414 E(ANGL)=100.618 | | E(DIHE)=13.119 E(IMPR)=7.762 E(VDW )=59.550 E(ELEC)=112.570 | | E(HARM)=297.720 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=2.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61942 -22.77804 10.41803 velocity [A/ps] : -0.04879 -0.00126 0.03886 ang. mom. [amu A/ps] : -9272.88713 30722.77259 -2577.82513 kin. ener. [Kcal/mol] : 1.38246 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: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2307 atoms have been selected out of 5944 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61942 -22.77804 10.41803 velocity [A/ps] : 0.02849 -0.02567 0.00821 ang. mom. [amu A/ps] : 262571.46860-219818.91150 88951.86785 kin. ener. [Kcal/mol] : 0.54631 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61942 -22.77804 10.41803 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)=-6539.728 E(kin)=7067.301 temperature=398.881 | | Etotal =-13607.028 grad(E)=26.967 E(BOND)=1815.207 E(ANGL)=1261.247 | | E(DIHE)=923.387 E(IMPR)=88.665 E(VDW )=799.768 E(ELEC)=-18533.214 | | E(HARM)=0.000 E(CDIH)=6.722 E(NCS )=0.000 E(NOE )=31.191 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3059.523 E(kin)=6874.097 temperature=387.977 | | Etotal =-9933.620 grad(E)=34.041 E(BOND)=2697.841 E(ANGL)=1831.195 | | E(DIHE)=884.887 E(IMPR)=121.161 E(VDW )=662.644 E(ELEC)=-18249.114 | | E(HARM)=2072.125 E(CDIH)=20.164 E(NCS )=0.000 E(NOE )=25.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4557.749 E(kin)=6516.159 temperature=367.775 | | Etotal =-11073.908 grad(E)=31.826 E(BOND)=2360.706 E(ANGL)=1626.446 | | E(DIHE)=905.665 E(IMPR)=104.661 E(VDW )=763.232 E(ELEC)=-18468.281 | | E(HARM)=1587.147 E(CDIH)=11.906 E(NCS )=0.000 E(NOE )=34.610 | | 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)=1160.640 E(kin)=278.179 temperature=15.701 | | Etotal =1038.068 grad(E)=1.737 E(BOND)=203.110 E(ANGL)=156.612 | | E(DIHE)=9.559 E(IMPR)=9.021 E(VDW )=77.089 E(ELEC)=163.061 | | E(HARM)=718.547 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=4.517 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3215.700 E(kin)=7085.018 temperature=399.881 | | Etotal =-10300.718 grad(E)=34.097 E(BOND)=2648.360 E(ANGL)=1856.025 | | E(DIHE)=872.268 E(IMPR)=120.851 E(VDW )=835.217 E(ELEC)=-18563.183 | | E(HARM)=1875.444 E(CDIH)=14.236 E(NCS )=0.000 E(NOE )=40.063 | | 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)=-3121.589 E(kin)=7119.530 temperature=401.829 | | Etotal =-10241.120 grad(E)=33.571 E(BOND)=2587.899 E(ANGL)=1820.381 | | E(DIHE)=882.298 E(IMPR)=120.928 E(VDW )=731.386 E(ELEC)=-18284.783 | | E(HARM)=1851.666 E(CDIH)=11.963 E(NCS )=0.000 E(NOE )=37.142 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.770 E(kin)=114.771 temperature=6.478 | | Etotal =129.628 grad(E)=0.707 E(BOND)=128.424 E(ANGL)=79.201 | | E(DIHE)=3.819 E(IMPR)=1.921 E(VDW )=45.388 E(ELEC)=126.727 | | E(HARM)=52.017 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=5.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3839.669 E(kin)=6817.845 temperature=384.802 | | Etotal =-10657.514 grad(E)=32.699 E(BOND)=2474.302 E(ANGL)=1723.413 | | E(DIHE)=893.982 E(IMPR)=112.795 E(VDW )=747.309 E(ELEC)=-18376.532 | | E(HARM)=1719.407 E(CDIH)=11.935 E(NCS )=0.000 E(NOE )=35.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1091.518 E(kin)=369.178 temperature=20.837 | | Etotal =848.869 grad(E)=1.588 E(BOND)=204.395 E(ANGL)=157.489 | | E(DIHE)=13.765 E(IMPR)=10.425 E(VDW )=65.230 E(ELEC)=172.459 | | E(HARM)=526.309 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=5.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3260.171 E(kin)=7013.553 temperature=395.848 | | Etotal =-10273.724 grad(E)=33.641 E(BOND)=2544.454 E(ANGL)=1771.026 | | E(DIHE)=897.891 E(IMPR)=115.145 E(VDW )=733.960 E(ELEC)=-18199.226 | | E(HARM)=1805.292 E(CDIH)=18.173 E(NCS )=0.000 E(NOE )=39.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3287.311 E(kin)=7091.425 temperature=400.243 | | Etotal =-10378.736 grad(E)=33.325 E(BOND)=2552.673 E(ANGL)=1782.079 | | E(DIHE)=880.937 E(IMPR)=114.357 E(VDW )=791.134 E(ELEC)=-18352.444 | | E(HARM)=1803.812 E(CDIH)=13.236 E(NCS )=0.000 E(NOE )=35.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.373 E(kin)=89.797 temperature=5.068 | | Etotal =91.498 grad(E)=0.647 E(BOND)=91.280 E(ANGL)=69.785 | | E(DIHE)=7.479 E(IMPR)=3.993 E(VDW )=26.955 E(ELEC)=75.563 | | E(HARM)=40.675 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=4.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3655.550 E(kin)=6909.038 temperature=389.949 | | Etotal =-10564.588 grad(E)=32.907 E(BOND)=2500.426 E(ANGL)=1742.969 | | E(DIHE)=889.633 E(IMPR)=113.315 E(VDW )=761.917 E(ELEC)=-18368.503 | | E(HARM)=1747.542 E(CDIH)=12.369 E(NCS )=0.000 E(NOE )=35.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=928.656 E(kin)=331.936 temperature=18.735 | | Etotal =707.422 grad(E)=1.381 E(BOND)=178.868 E(ANGL)=137.562 | | E(DIHE)=13.520 E(IMPR)=8.850 E(VDW )=59.208 E(ELEC)=147.852 | | E(HARM)=432.206 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=5.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3314.889 E(kin)=7260.140 temperature=409.765 | | Etotal =-10575.029 grad(E)=32.141 E(BOND)=2384.636 E(ANGL)=1677.327 | | E(DIHE)=922.176 E(IMPR)=103.180 E(VDW )=813.109 E(ELEC)=-18229.445 | | E(HARM)=1701.722 E(CDIH)=13.348 E(NCS )=0.000 E(NOE )=38.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3269.667 E(kin)=7101.408 temperature=400.807 | | Etotal =-10371.075 grad(E)=33.280 E(BOND)=2538.485 E(ANGL)=1756.644 | | E(DIHE)=909.491 E(IMPR)=112.131 E(VDW )=731.589 E(ELEC)=-18299.473 | | E(HARM)=1830.701 E(CDIH)=13.203 E(NCS )=0.000 E(NOE )=36.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.172 E(kin)=81.110 temperature=4.578 | | Etotal =85.256 grad(E)=0.668 E(BOND)=108.931 E(ANGL)=59.597 | | E(DIHE)=8.312 E(IMPR)=4.295 E(VDW )=44.185 E(ELEC)=94.258 | | E(HARM)=58.237 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=2.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3559.079 E(kin)=6957.131 temperature=392.663 | | Etotal =-10516.210 grad(E)=33.000 E(BOND)=2509.941 E(ANGL)=1746.387 | | E(DIHE)=894.598 E(IMPR)=113.019 E(VDW )=754.335 E(ELEC)=-18351.245 | | E(HARM)=1768.331 E(CDIH)=12.577 E(NCS )=0.000 E(NOE )=35.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=821.441 E(kin)=302.026 temperature=17.046 | | Etotal =619.817 grad(E)=1.252 E(BOND)=165.025 E(ANGL)=122.945 | | E(DIHE)=15.109 E(IMPR)=7.976 E(VDW )=57.357 E(ELEC)=139.678 | | E(HARM)=377.155 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=4.499 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62019 -22.77781 10.41960 velocity [A/ps] : 0.00922 -0.01324 -0.06706 ang. mom. [amu A/ps] : 2250.55767 3248.08019-205887.55325 kin. ener. [Kcal/mol] : 1.68953 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: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2307 atoms have been selected out of 5944 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.62019 -22.77781 10.41960 velocity [A/ps] : -0.07372 -0.01575 0.02452 ang. mom. [amu A/ps] : -74820.93793-263316.38342-155436.60112 kin. ener. [Kcal/mol] : 2.23150 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62019 -22.77781 10.41960 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)=-3376.160 E(kin)=8900.590 temperature=502.353 | | Etotal =-12276.751 grad(E)=31.613 E(BOND)=2384.636 E(ANGL)=1677.327 | | E(DIHE)=922.176 E(IMPR)=103.180 E(VDW )=813.109 E(ELEC)=-18229.445 | | E(HARM)=0.000 E(CDIH)=13.348 E(NCS )=0.000 E(NOE )=38.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=420.399 E(kin)=8638.985 temperature=487.588 | | Etotal =-8218.586 grad(E)=38.417 E(BOND)=3269.417 E(ANGL)=2245.577 | | E(DIHE)=899.963 E(IMPR)=141.931 E(VDW )=573.205 E(ELEC)=-17829.717 | | E(HARM)=2428.501 E(CDIH)=17.206 E(NCS )=0.000 E(NOE )=35.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1265.244 E(kin)=8234.567 temperature=464.763 | | Etotal =-9499.811 grad(E)=36.109 E(BOND)=2896.738 E(ANGL)=2060.390 | | E(DIHE)=912.386 E(IMPR)=118.614 E(VDW )=758.255 E(ELEC)=-18167.964 | | E(HARM)=1863.667 E(CDIH)=16.453 E(NCS )=0.000 E(NOE )=41.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1293.134 E(kin)=303.092 temperature=17.107 | | Etotal =1186.632 grad(E)=1.695 E(BOND)=205.000 E(ANGL)=176.303 | | E(DIHE)=6.534 E(IMPR)=12.862 E(VDW )=102.180 E(ELEC)=194.857 | | E(HARM)=847.894 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=4.777 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=382.522 E(kin)=8717.962 temperature=492.046 | | Etotal =-8335.440 grad(E)=38.790 E(BOND)=3221.885 E(ANGL)=2421.384 | | E(DIHE)=897.485 E(IMPR)=133.691 E(VDW )=883.616 E(ELEC)=-18225.479 | | E(HARM)=2276.649 E(CDIH)=13.956 E(NCS )=0.000 E(NOE )=41.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=385.745 E(kin)=8867.690 temperature=500.496 | | Etotal =-8481.945 grad(E)=37.916 E(BOND)=3155.104 E(ANGL)=2256.685 | | E(DIHE)=896.440 E(IMPR)=136.878 E(VDW )=702.479 E(ELEC)=-17885.108 | | E(HARM)=2200.119 E(CDIH)=15.468 E(NCS )=0.000 E(NOE )=39.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.458 E(kin)=98.380 temperature=5.553 | | Etotal =113.252 grad(E)=0.542 E(BOND)=106.001 E(ANGL)=89.837 | | E(DIHE)=7.769 E(IMPR)=4.195 E(VDW )=102.996 E(ELEC)=155.188 | | E(HARM)=90.196 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=6.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-439.749 E(kin)=8551.129 temperature=482.629 | | Etotal =-8990.878 grad(E)=37.012 E(BOND)=3025.921 E(ANGL)=2158.537 | | E(DIHE)=904.413 E(IMPR)=127.746 E(VDW )=730.367 E(ELEC)=-18026.536 | | E(HARM)=2031.893 E(CDIH)=15.961 E(NCS )=0.000 E(NOE )=40.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1232.835 E(kin)=388.565 temperature=21.931 | | Etotal =984.619 grad(E)=1.549 E(BOND)=208.132 E(ANGL)=170.908 | | E(DIHE)=10.728 E(IMPR)=13.225 E(VDW )=106.312 E(ELEC)=225.894 | | E(HARM)=625.963 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=5.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=285.471 E(kin)=8851.405 temperature=499.577 | | Etotal =-8565.934 grad(E)=37.632 E(BOND)=3049.357 E(ANGL)=2285.254 | | E(DIHE)=900.379 E(IMPR)=120.103 E(VDW )=669.552 E(ELEC)=-17818.940 | | E(HARM)=2184.078 E(CDIH)=18.556 E(NCS )=0.000 E(NOE )=25.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=296.644 E(kin)=8876.829 temperature=501.012 | | Etotal =-8580.185 grad(E)=37.785 E(BOND)=3124.647 E(ANGL)=2258.951 | | E(DIHE)=888.350 E(IMPR)=125.279 E(VDW )=791.858 E(ELEC)=-18025.300 | | E(HARM)=2199.140 E(CDIH)=17.752 E(NCS )=0.000 E(NOE )=39.137 | | 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)=47.748 E(kin)=90.956 temperature=5.134 | | Etotal =92.188 grad(E)=0.591 E(BOND)=99.827 E(ANGL)=75.953 | | E(DIHE)=6.905 E(IMPR)=4.964 E(VDW )=71.703 E(ELEC)=127.243 | | E(HARM)=26.508 E(CDIH)=5.648 E(NCS )=0.000 E(NOE )=5.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-194.285 E(kin)=8659.696 temperature=488.757 | | Etotal =-8853.980 grad(E)=37.270 E(BOND)=3058.830 E(ANGL)=2192.009 | | E(DIHE)=899.059 E(IMPR)=126.924 E(VDW )=750.864 E(ELEC)=-18026.124 | | E(HARM)=2087.642 E(CDIH)=16.558 E(NCS )=0.000 E(NOE )=40.258 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1065.139 E(kin)=356.351 temperature=20.113 | | Etotal =828.632 grad(E)=1.360 E(BOND)=185.384 E(ANGL)=153.742 | | E(DIHE)=12.246 E(IMPR)=11.233 E(VDW )=100.443 E(ELEC)=198.535 | | E(HARM)=517.369 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=5.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=295.361 E(kin)=8976.560 temperature=506.641 | | Etotal =-8681.199 grad(E)=37.183 E(BOND)=3072.341 E(ANGL)=2191.135 | | E(DIHE)=918.089 E(IMPR)=119.170 E(VDW )=835.197 E(ELEC)=-17997.544 | | E(HARM)=2134.071 E(CDIH)=16.548 E(NCS )=0.000 E(NOE )=29.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=297.841 E(kin)=8860.416 temperature=500.086 | | Etotal =-8562.575 grad(E)=37.763 E(BOND)=3118.136 E(ANGL)=2227.366 | | E(DIHE)=903.271 E(IMPR)=127.107 E(VDW )=788.329 E(ELEC)=-17934.899 | | E(HARM)=2153.600 E(CDIH)=16.619 E(NCS )=0.000 E(NOE )=37.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.275 E(kin)=72.284 temperature=4.080 | | Etotal =74.227 grad(E)=0.455 E(BOND)=88.977 E(ANGL)=68.983 | | E(DIHE)=8.870 E(IMPR)=6.469 E(VDW )=57.301 E(ELEC)=82.627 | | E(HARM)=14.955 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=7.151 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-71.253 E(kin)=8709.876 temperature=491.589 | | Etotal =-8781.129 grad(E)=37.393 E(BOND)=3073.656 E(ANGL)=2200.848 | | E(DIHE)=900.112 E(IMPR)=126.970 E(VDW )=760.230 E(ELEC)=-18003.318 | | E(HARM)=2104.132 E(CDIH)=16.573 E(NCS )=0.000 E(NOE )=39.668 | | 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 200 steps ----------------------- | E(kin)+E(total)=946.797 E(kin)=322.646 temperature=18.210 | | Etotal =729.570 grad(E)=1.218 E(BOND)=168.565 E(ANGL)=138.389 | | E(DIHE)=11.639 E(IMPR)=10.252 E(VDW )=93.009 E(ELEC)=181.188 | | E(HARM)=449.026 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=6.208 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 velocity [A/ps] : -0.04915 0.04743 -0.01468 ang. mom. [amu A/ps] : -96430.57077 -9317.67211 -15601.38983 kin. ener. [Kcal/mol] : 1.73329 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: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5944 SELRPN: 0 atoms have been selected out of 5944 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 velocity [A/ps] : -0.02694 0.01042 -0.00917 ang. mom. [amu A/ps] : 43413.64990 59217.61519-196713.76386 kin. ener. [Kcal/mol] : 0.32614 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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 15032 exclusions, 5050 interactions(1-4) and 9982 GB exclusions NBONDS: found 569466 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)=-122.142 E(kin)=8856.950 temperature=499.890 | | Etotal =-8979.092 grad(E)=36.740 E(BOND)=3072.341 E(ANGL)=2191.135 | | E(DIHE)=2754.267 E(IMPR)=119.170 E(VDW )=835.197 E(ELEC)=-17997.544 | | E(HARM)=0.000 E(CDIH)=16.548 E(NCS )=0.000 E(NOE )=29.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-511.604 E(kin)=8954.252 temperature=505.382 | | Etotal =-9465.855 grad(E)=36.235 E(BOND)=2869.343 E(ANGL)=2420.233 | | E(DIHE)=2173.551 E(IMPR)=166.897 E(VDW )=767.759 E(ELEC)=-17956.277 | | E(HARM)=0.000 E(CDIH)=17.363 E(NCS )=0.000 E(NOE )=75.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-198.232 E(kin)=8908.940 temperature=502.824 | | Etotal =-9107.172 grad(E)=36.676 E(BOND)=2962.318 E(ANGL)=2348.722 | | E(DIHE)=2407.927 E(IMPR)=153.121 E(VDW )=884.485 E(ELEC)=-17928.914 | | E(HARM)=0.000 E(CDIH)=20.614 E(NCS )=0.000 E(NOE )=44.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.572 E(kin)=110.452 temperature=6.234 | | Etotal =196.305 grad(E)=0.332 E(BOND)=94.727 E(ANGL)=84.888 | | E(DIHE)=160.315 E(IMPR)=17.071 E(VDW )=73.451 E(ELEC)=73.396 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=11.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-939.429 E(kin)=8906.815 temperature=502.704 | | Etotal =-9846.244 grad(E)=35.930 E(BOND)=2785.897 E(ANGL)=2522.128 | | E(DIHE)=2056.910 E(IMPR)=200.344 E(VDW )=482.783 E(ELEC)=-17993.152 | | E(HARM)=0.000 E(CDIH)=16.300 E(NCS )=0.000 E(NOE )=82.547 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-767.914 E(kin)=8910.910 temperature=502.936 | | Etotal =-9678.824 grad(E)=36.029 E(BOND)=2859.576 E(ANGL)=2487.106 | | E(DIHE)=2081.026 E(IMPR)=192.113 E(VDW )=586.797 E(ELEC)=-17981.520 | | E(HARM)=0.000 E(CDIH)=21.266 E(NCS )=0.000 E(NOE )=74.811 | | 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 50 steps ----------------------- | E(kin)+E(total)=132.222 E(kin)=83.610 temperature=4.719 | | Etotal =140.368 grad(E)=0.396 E(BOND)=99.697 E(ANGL)=39.002 | | E(DIHE)=23.496 E(IMPR)=13.639 E(VDW )=90.342 E(ELEC)=59.763 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=8.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-483.073 E(kin)=8909.925 temperature=502.880 | | Etotal =-9392.998 grad(E)=36.352 E(BOND)=2910.947 E(ANGL)=2417.914 | | E(DIHE)=2244.476 E(IMPR)=172.617 E(VDW )=735.641 E(ELEC)=-17955.217 | | E(HARM)=0.000 E(CDIH)=20.940 E(NCS )=0.000 E(NOE )=59.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=313.897 E(kin)=97.959 temperature=5.529 | | Etotal =332.890 grad(E)=0.488 E(BOND)=109.978 E(ANGL)=95.662 | | E(DIHE)=199.606 E(IMPR)=24.876 E(VDW )=170.097 E(ELEC)=71.910 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=18.311 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1338.399 E(kin)=8940.946 temperature=504.631 | | Etotal =-10279.345 grad(E)=35.238 E(BOND)=2708.667 E(ANGL)=2491.678 | | E(DIHE)=1989.855 E(IMPR)=173.185 E(VDW )=672.066 E(ELEC)=-18409.996 | | E(HARM)=0.000 E(CDIH)=26.410 E(NCS )=0.000 E(NOE )=68.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1151.785 E(kin)=8908.658 temperature=502.809 | | Etotal =-10060.444 grad(E)=35.662 E(BOND)=2803.872 E(ANGL)=2479.480 | | E(DIHE)=2008.766 E(IMPR)=189.559 E(VDW )=626.236 E(ELEC)=-18265.390 | | E(HARM)=0.000 E(CDIH)=20.901 E(NCS )=0.000 E(NOE )=76.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.351 E(kin)=68.920 temperature=3.890 | | Etotal =124.490 grad(E)=0.352 E(BOND)=83.142 E(ANGL)=34.190 | | E(DIHE)=20.783 E(IMPR)=5.716 E(VDW )=58.471 E(ELEC)=121.599 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=6.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-705.977 E(kin)=8909.503 temperature=502.856 | | Etotal =-9615.480 grad(E)=36.122 E(BOND)=2875.255 E(ANGL)=2438.436 | | E(DIHE)=2165.906 E(IMPR)=178.264 E(VDW )=699.173 E(ELEC)=-18058.608 | | E(HARM)=0.000 E(CDIH)=20.927 E(NCS )=0.000 E(NOE )=65.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=411.152 E(kin)=89.337 temperature=5.042 | | Etotal =421.947 grad(E)=0.553 E(BOND)=113.646 E(ANGL)=85.631 | | E(DIHE)=197.616 E(IMPR)=22.073 E(VDW )=151.948 E(ELEC)=172.498 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=17.206 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1639.389 E(kin)=8955.835 temperature=505.471 | | Etotal =-10595.224 grad(E)=34.995 E(BOND)=2770.436 E(ANGL)=2410.454 | | E(DIHE)=1944.769 E(IMPR)=201.484 E(VDW )=767.521 E(ELEC)=-18787.152 | | E(HARM)=0.000 E(CDIH)=26.282 E(NCS )=0.000 E(NOE )=70.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1387.372 E(kin)=8897.244 temperature=502.164 | | Etotal =-10284.617 grad(E)=35.459 E(BOND)=2772.893 E(ANGL)=2499.004 | | E(DIHE)=1969.898 E(IMPR)=186.033 E(VDW )=753.615 E(ELEC)=-18563.584 | | E(HARM)=0.000 E(CDIH)=22.814 E(NCS )=0.000 E(NOE )=74.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.202 E(kin)=74.758 temperature=4.219 | | Etotal =149.413 grad(E)=0.306 E(BOND)=83.040 E(ANGL)=47.650 | | E(DIHE)=11.394 E(IMPR)=12.192 E(VDW )=25.762 E(ELEC)=109.984 | | E(HARM)=0.000 E(CDIH)=7.041 E(NCS )=0.000 E(NOE )=6.240 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-876.326 E(kin)=8906.438 temperature=502.683 | | Etotal =-9782.764 grad(E)=35.957 E(BOND)=2849.665 E(ANGL)=2453.578 | | E(DIHE)=2116.904 E(IMPR)=180.207 E(VDW )=712.784 E(ELEC)=-18184.852 | | E(HARM)=0.000 E(CDIH)=21.399 E(NCS )=0.000 E(NOE )=67.552 | | 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 200 steps ----------------------- | E(kin)+E(total)=464.822 E(kin)=86.088 temperature=4.859 | | Etotal =472.295 grad(E)=0.579 E(BOND)=115.651 E(ANGL)=82.189 | | E(DIHE)=191.116 E(IMPR)=20.344 E(VDW )=134.305 E(ELEC)=270.469 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=15.775 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1856.005 E(kin)=8874.380 temperature=500.874 | | Etotal =-10730.385 grad(E)=34.785 E(BOND)=2784.549 E(ANGL)=2497.046 | | E(DIHE)=1980.665 E(IMPR)=192.082 E(VDW )=714.864 E(ELEC)=-18986.394 | | E(HARM)=0.000 E(CDIH)=16.106 E(NCS )=0.000 E(NOE )=70.696 | | 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)=-1762.248 E(kin)=8881.245 temperature=501.261 | | Etotal =-10643.493 grad(E)=35.201 E(BOND)=2741.584 E(ANGL)=2480.536 | | E(DIHE)=1966.615 E(IMPR)=188.839 E(VDW )=822.873 E(ELEC)=-18932.110 | | E(HARM)=0.000 E(CDIH)=22.698 E(NCS )=0.000 E(NOE )=65.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.107 E(kin)=53.122 temperature=2.998 | | Etotal =72.871 grad(E)=0.275 E(BOND)=70.346 E(ANGL)=43.388 | | E(DIHE)=7.153 E(IMPR)=6.163 E(VDW )=52.769 E(ELEC)=61.177 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=5.535 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1053.510 E(kin)=8901.400 temperature=502.399 | | Etotal =-9954.910 grad(E)=35.805 E(BOND)=2828.048 E(ANGL)=2458.970 | | E(DIHE)=2086.846 E(IMPR)=181.933 E(VDW )=734.801 E(ELEC)=-18334.304 | | E(HARM)=0.000 E(CDIH)=21.659 E(NCS )=0.000 E(NOE )=67.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=546.859 E(kin)=81.209 temperature=4.583 | | Etotal =545.939 grad(E)=0.612 E(BOND)=116.443 E(ANGL)=76.791 | | E(DIHE)=181.230 E(IMPR)=18.725 E(VDW )=130.101 E(ELEC)=385.505 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=14.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1978.520 E(kin)=8798.280 temperature=496.579 | | Etotal =-10776.800 grad(E)=35.404 E(BOND)=2864.777 E(ANGL)=2445.959 | | E(DIHE)=1970.823 E(IMPR)=202.578 E(VDW )=781.242 E(ELEC)=-19139.542 | | E(HARM)=0.000 E(CDIH)=23.997 E(NCS )=0.000 E(NOE )=73.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1910.931 E(kin)=8875.504 temperature=500.937 | | Etotal =-10786.435 grad(E)=35.017 E(BOND)=2711.435 E(ANGL)=2490.667 | | E(DIHE)=1995.843 E(IMPR)=197.201 E(VDW )=792.137 E(ELEC)=-19070.637 | | E(HARM)=0.000 E(CDIH)=23.980 E(NCS )=0.000 E(NOE )=72.940 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.642 E(kin)=62.041 temperature=3.502 | | Etotal =70.782 grad(E)=0.438 E(BOND)=67.475 E(ANGL)=46.772 | | E(DIHE)=12.759 E(IMPR)=3.992 E(VDW )=51.803 E(ELEC)=59.218 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=5.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1196.414 E(kin)=8897.084 temperature=502.155 | | Etotal =-10093.497 grad(E)=35.674 E(BOND)=2808.613 E(ANGL)=2464.253 | | E(DIHE)=2071.679 E(IMPR)=184.478 E(VDW )=744.357 E(ELEC)=-18457.026 | | E(HARM)=0.000 E(CDIH)=22.045 E(NCS )=0.000 E(NOE )=68.103 | | 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 300 steps ----------------------- | E(kin)+E(total)=592.871 E(kin)=78.933 temperature=4.455 | | Etotal =587.573 grad(E)=0.656 E(BOND)=118.096 E(ANGL)=73.608 | | E(DIHE)=168.960 E(IMPR)=18.089 E(VDW )=122.511 E(ELEC)=446.916 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=13.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2040.151 E(kin)=8843.272 temperature=499.118 | | Etotal =-10883.423 grad(E)=35.087 E(BOND)=2756.790 E(ANGL)=2535.728 | | E(DIHE)=1970.530 E(IMPR)=200.207 E(VDW )=618.048 E(ELEC)=-19056.717 | | E(HARM)=0.000 E(CDIH)=21.627 E(NCS )=0.000 E(NOE )=70.366 | | 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)=-2058.974 E(kin)=8866.972 temperature=500.456 | | Etotal =-10925.945 grad(E)=34.842 E(BOND)=2686.407 E(ANGL)=2475.099 | | E(DIHE)=1956.940 E(IMPR)=198.524 E(VDW )=676.973 E(ELEC)=-19013.498 | | E(HARM)=0.000 E(CDIH)=23.602 E(NCS )=0.000 E(NOE )=70.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.595 E(kin)=58.851 temperature=3.322 | | Etotal =63.456 grad(E)=0.435 E(BOND)=61.592 E(ANGL)=57.130 | | E(DIHE)=9.389 E(IMPR)=4.932 E(VDW )=43.070 E(ELEC)=53.956 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=9.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1319.637 E(kin)=8892.782 temperature=501.912 | | Etotal =-10212.419 grad(E)=35.555 E(BOND)=2791.155 E(ANGL)=2465.802 | | E(DIHE)=2055.288 E(IMPR)=186.484 E(VDW )=734.731 E(ELEC)=-18536.522 | | E(HARM)=0.000 E(CDIH)=22.268 E(NCS )=0.000 E(NOE )=68.375 | | 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 350 steps ----------------------- | E(kin)+E(total)=626.544 E(kin)=77.111 temperature=4.352 | | Etotal =617.535 grad(E)=0.693 E(BOND)=119.686 E(ANGL)=71.588 | | E(DIHE)=161.536 E(IMPR)=17.553 E(VDW )=116.987 E(ELEC)=457.749 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=12.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2101.540 E(kin)=8878.418 temperature=501.102 | | Etotal =-10979.958 grad(E)=34.943 E(BOND)=2715.711 E(ANGL)=2525.314 | | E(DIHE)=1941.767 E(IMPR)=200.035 E(VDW )=688.085 E(ELEC)=-19149.723 | | E(HARM)=0.000 E(CDIH)=19.671 E(NCS )=0.000 E(NOE )=79.181 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2054.810 E(kin)=8867.178 temperature=500.467 | | Etotal =-10921.988 grad(E)=34.896 E(BOND)=2683.568 E(ANGL)=2483.853 | | E(DIHE)=1957.118 E(IMPR)=197.287 E(VDW )=642.371 E(ELEC)=-18978.787 | | E(HARM)=0.000 E(CDIH)=21.799 E(NCS )=0.000 E(NOE )=70.803 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.398 E(kin)=54.127 temperature=3.055 | | Etotal =59.325 grad(E)=0.327 E(BOND)=54.918 E(ANGL)=44.519 | | E(DIHE)=10.316 E(IMPR)=4.154 E(VDW )=33.438 E(ELEC)=63.681 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=6.720 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1411.533 E(kin)=8889.582 temperature=501.732 | | Etotal =-10301.115 grad(E)=35.473 E(BOND)=2777.707 E(ANGL)=2468.058 | | E(DIHE)=2043.017 E(IMPR)=187.835 E(VDW )=723.186 E(ELEC)=-18591.805 | | E(HARM)=0.000 E(CDIH)=22.209 E(NCS )=0.000 E(NOE )=68.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=634.559 E(kin)=75.105 temperature=4.239 | | Etotal =623.851 grad(E)=0.694 E(BOND)=119.068 E(ANGL)=69.048 | | E(DIHE)=154.595 E(IMPR)=16.868 E(VDW )=114.227 E(ELEC)=453.037 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=12.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2233.653 E(kin)=8900.633 temperature=502.356 | | Etotal =-11134.285 grad(E)=34.661 E(BOND)=2691.546 E(ANGL)=2543.958 | | E(DIHE)=1877.023 E(IMPR)=212.466 E(VDW )=681.554 E(ELEC)=-19212.529 | | E(HARM)=0.000 E(CDIH)=14.794 E(NCS )=0.000 E(NOE )=56.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2184.183 E(kin)=8875.380 temperature=500.930 | | Etotal =-11059.563 grad(E)=34.806 E(BOND)=2668.579 E(ANGL)=2489.735 | | E(DIHE)=1905.274 E(IMPR)=208.382 E(VDW )=665.821 E(ELEC)=-19092.049 | | E(HARM)=0.000 E(CDIH)=21.807 E(NCS )=0.000 E(NOE )=72.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.845 E(kin)=33.737 temperature=1.904 | | Etotal =55.888 grad(E)=0.179 E(BOND)=44.522 E(ANGL)=26.735 | | E(DIHE)=19.440 E(IMPR)=5.158 E(VDW )=35.420 E(ELEC)=46.205 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=10.143 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1497.383 E(kin)=8888.004 temperature=501.643 | | Etotal =-10385.387 grad(E)=35.399 E(BOND)=2765.581 E(ANGL)=2470.467 | | E(DIHE)=2027.712 E(IMPR)=190.118 E(VDW )=716.812 E(ELEC)=-18647.388 | | E(HARM)=0.000 E(CDIH)=22.165 E(NCS )=0.000 E(NOE )=69.146 | | 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 450 steps ----------------------- | E(kin)+E(total)=645.881 E(kin)=71.836 temperature=4.054 | | Etotal =634.908 grad(E)=0.689 E(BOND)=118.315 E(ANGL)=66.058 | | E(DIHE)=152.184 E(IMPR)=17.250 E(VDW )=109.830 E(ELEC)=455.402 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=12.240 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2259.269 E(kin)=8856.960 temperature=499.891 | | Etotal =-11116.229 grad(E)=34.891 E(BOND)=2697.891 E(ANGL)=2422.176 | | E(DIHE)=1886.723 E(IMPR)=208.524 E(VDW )=571.176 E(ELEC)=-18990.194 | | E(HARM)=0.000 E(CDIH)=18.369 E(NCS )=0.000 E(NOE )=69.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2217.517 E(kin)=8861.415 temperature=500.142 | | Etotal =-11078.932 grad(E)=34.813 E(BOND)=2669.315 E(ANGL)=2456.382 | | E(DIHE)=1879.959 E(IMPR)=208.396 E(VDW )=591.871 E(ELEC)=-18977.679 | | E(HARM)=0.000 E(CDIH)=22.309 E(NCS )=0.000 E(NOE )=70.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.955 E(kin)=46.833 temperature=2.643 | | Etotal =53.734 grad(E)=0.151 E(BOND)=43.963 E(ANGL)=59.712 | | E(DIHE)=3.342 E(IMPR)=5.294 E(VDW )=50.259 E(ELEC)=71.959 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=7.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1569.397 E(kin)=8885.345 temperature=501.493 | | Etotal =-10454.741 grad(E)=35.340 E(BOND)=2755.955 E(ANGL)=2469.058 | | E(DIHE)=2012.937 E(IMPR)=191.945 E(VDW )=704.318 E(ELEC)=-18680.417 | | E(HARM)=0.000 E(CDIH)=22.179 E(NCS )=0.000 E(NOE )=69.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=649.786 E(kin)=70.195 temperature=3.962 | | Etotal =637.477 grad(E)=0.679 E(BOND)=116.730 E(ANGL)=65.587 | | E(DIHE)=151.029 E(IMPR)=17.340 E(VDW )=111.865 E(ELEC)=443.833 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=11.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2195.044 E(kin)=8857.158 temperature=499.902 | | Etotal =-11052.202 grad(E)=35.037 E(BOND)=2636.962 E(ANGL)=2551.343 | | E(DIHE)=1918.509 E(IMPR)=222.298 E(VDW )=653.604 E(ELEC)=-19116.244 | | E(HARM)=0.000 E(CDIH)=24.411 E(NCS )=0.000 E(NOE )=56.916 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2266.931 E(kin)=8851.614 temperature=499.589 | | Etotal =-11118.545 grad(E)=34.740 E(BOND)=2668.596 E(ANGL)=2470.317 | | E(DIHE)=1911.171 E(IMPR)=221.029 E(VDW )=606.345 E(ELEC)=-19077.227 | | E(HARM)=0.000 E(CDIH)=19.334 E(NCS )=0.000 E(NOE )=61.890 | | 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)=55.275 E(kin)=54.882 temperature=3.098 | | Etotal =78.515 grad(E)=0.280 E(BOND)=47.709 E(ANGL)=59.088 | | E(DIHE)=14.347 E(IMPR)=7.182 E(VDW )=17.437 E(ELEC)=52.325 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=14.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1632.809 E(kin)=8882.278 temperature=501.320 | | Etotal =-10515.087 grad(E)=35.286 E(BOND)=2748.013 E(ANGL)=2469.173 | | E(DIHE)=2003.685 E(IMPR)=194.589 E(VDW )=695.411 E(ELEC)=-18716.490 | | E(HARM)=0.000 E(CDIH)=21.920 E(NCS )=0.000 E(NOE )=68.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=651.403 E(kin)=69.622 temperature=3.930 | | Etotal =637.503 grad(E)=0.675 E(BOND)=114.999 E(ANGL)=65.024 | | E(DIHE)=147.006 E(IMPR)=18.653 E(VDW )=110.441 E(ELEC)=438.568 | | E(HARM)=0.000 E(CDIH)=5.125 E(NCS )=0.000 E(NOE )=12.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2303.592 E(kin)=8833.259 temperature=498.553 | | Etotal =-11136.851 grad(E)=35.256 E(BOND)=2672.523 E(ANGL)=2503.061 | | E(DIHE)=1942.886 E(IMPR)=213.277 E(VDW )=603.300 E(ELEC)=-19183.221 | | E(HARM)=0.000 E(CDIH)=23.655 E(NCS )=0.000 E(NOE )=87.669 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2265.079 E(kin)=8872.493 temperature=500.767 | | Etotal =-11137.572 grad(E)=34.750 E(BOND)=2678.566 E(ANGL)=2475.332 | | E(DIHE)=1905.826 E(IMPR)=221.921 E(VDW )=621.441 E(ELEC)=-19127.146 | | E(HARM)=0.000 E(CDIH)=18.796 E(NCS )=0.000 E(NOE )=67.692 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.062 E(kin)=59.689 temperature=3.369 | | Etotal =66.184 grad(E)=0.365 E(BOND)=43.820 E(ANGL)=46.529 | | E(DIHE)=16.940 E(IMPR)=7.423 E(VDW )=53.845 E(ELEC)=68.994 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=11.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1685.498 E(kin)=8881.463 temperature=501.274 | | Etotal =-10566.961 grad(E)=35.241 E(BOND)=2742.226 E(ANGL)=2469.686 | | E(DIHE)=1995.530 E(IMPR)=196.867 E(VDW )=689.247 E(ELEC)=-18750.712 | | E(HARM)=0.000 E(CDIH)=21.660 E(NCS )=0.000 E(NOE )=68.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=647.779 E(kin)=68.902 temperature=3.889 | | Etotal =634.434 grad(E)=0.672 E(BOND)=112.477 E(ANGL)=63.711 | | E(DIHE)=143.406 E(IMPR)=19.509 E(VDW )=108.813 E(ELEC)=435.422 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=12.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2412.899 E(kin)=8807.354 temperature=497.091 | | Etotal =-11220.253 grad(E)=34.930 E(BOND)=2703.921 E(ANGL)=2485.454 | | E(DIHE)=1891.900 E(IMPR)=209.037 E(VDW )=658.981 E(ELEC)=-19267.615 | | E(HARM)=0.000 E(CDIH)=23.770 E(NCS )=0.000 E(NOE )=74.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2406.382 E(kin)=8871.445 temperature=500.708 | | Etotal =-11277.827 grad(E)=34.713 E(BOND)=2667.644 E(ANGL)=2466.986 | | E(DIHE)=1892.067 E(IMPR)=209.849 E(VDW )=639.207 E(ELEC)=-19248.778 | | E(HARM)=0.000 E(CDIH)=21.777 E(NCS )=0.000 E(NOE )=73.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.261 E(kin)=48.203 temperature=2.721 | | Etotal =48.650 grad(E)=0.277 E(BOND)=39.616 E(ANGL)=53.598 | | E(DIHE)=17.203 E(IMPR)=8.503 E(VDW )=40.619 E(ELEC)=64.469 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=12.806 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1740.951 E(kin)=8880.692 temperature=501.230 | | Etotal =-10621.643 grad(E)=35.200 E(BOND)=2736.489 E(ANGL)=2469.478 | | E(DIHE)=1987.572 E(IMPR)=197.866 E(VDW )=685.398 E(ELEC)=-18789.025 | | E(HARM)=0.000 E(CDIH)=21.669 E(NCS )=0.000 E(NOE )=68.910 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=651.419 E(kin)=67.588 temperature=3.815 | | Etotal =638.442 grad(E)=0.665 E(BOND)=110.425 E(ANGL)=62.995 | | E(DIHE)=140.593 E(IMPR)=19.205 E(VDW )=105.991 E(ELEC)=439.252 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=12.375 | | 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 656185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2480.005 E(kin)=8938.239 temperature=504.478 | | Etotal =-11418.244 grad(E)=34.442 E(BOND)=2650.210 E(ANGL)=2435.399 | | E(DIHE)=1929.186 E(IMPR)=210.190 E(VDW )=701.471 E(ELEC)=-19422.884 | | E(HARM)=0.000 E(CDIH)=27.512 E(NCS )=0.000 E(NOE )=50.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2428.909 E(kin)=8869.241 temperature=500.584 | | Etotal =-11298.150 grad(E)=34.710 E(BOND)=2659.379 E(ANGL)=2450.583 | | E(DIHE)=1897.083 E(IMPR)=209.170 E(VDW )=658.879 E(ELEC)=-19266.985 | | E(HARM)=0.000 E(CDIH)=24.518 E(NCS )=0.000 E(NOE )=69.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.995 E(kin)=57.296 temperature=3.234 | | Etotal =69.561 grad(E)=0.462 E(BOND)=39.232 E(ANGL)=46.563 | | E(DIHE)=13.384 E(IMPR)=2.726 E(VDW )=34.200 E(ELEC)=71.037 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=7.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1790.090 E(kin)=8879.874 temperature=501.184 | | Etotal =-10669.965 grad(E)=35.165 E(BOND)=2730.981 E(ANGL)=2468.129 | | E(DIHE)=1981.108 E(IMPR)=198.673 E(VDW )=683.504 E(ELEC)=-18823.165 | | E(HARM)=0.000 E(CDIH)=21.872 E(NCS )=0.000 E(NOE )=68.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=652.291 E(kin)=66.971 temperature=3.780 | | Etotal =639.683 grad(E)=0.665 E(BOND)=108.752 E(ANGL)=62.157 | | E(DIHE)=137.515 E(IMPR)=18.749 E(VDW )=102.771 E(ELEC)=441.218 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=12.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2498.319 E(kin)=8854.384 temperature=499.745 | | Etotal =-11352.703 grad(E)=34.362 E(BOND)=2631.195 E(ANGL)=2416.500 | | E(DIHE)=1899.028 E(IMPR)=200.121 E(VDW )=551.166 E(ELEC)=-19138.232 | | E(HARM)=0.000 E(CDIH)=17.853 E(NCS )=0.000 E(NOE )=69.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2538.143 E(kin)=8858.155 temperature=499.958 | | Etotal =-11396.297 grad(E)=34.682 E(BOND)=2650.234 E(ANGL)=2435.898 | | E(DIHE)=1908.541 E(IMPR)=208.872 E(VDW )=589.027 E(ELEC)=-19278.549 | | E(HARM)=0.000 E(CDIH)=25.216 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 50 steps ----------------------- | E(kin)+E(total)=22.757 E(kin)=50.131 temperature=2.829 | | Etotal =53.632 grad(E)=0.284 E(BOND)=46.998 E(ANGL)=44.388 | | E(DIHE)=14.166 E(IMPR)=8.158 E(VDW )=38.678 E(ELEC)=70.335 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=7.519 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1839.961 E(kin)=8878.426 temperature=501.102 | | Etotal =-10718.387 grad(E)=35.133 E(BOND)=2725.598 E(ANGL)=2465.980 | | E(DIHE)=1976.270 E(IMPR)=199.353 E(VDW )=677.205 E(ELEC)=-18853.524 | | E(HARM)=0.000 E(CDIH)=22.095 E(NCS )=0.000 E(NOE )=68.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=657.245 E(kin)=66.204 temperature=3.737 | | Etotal =644.153 grad(E)=0.657 E(BOND)=107.664 E(ANGL)=61.660 | | E(DIHE)=134.129 E(IMPR)=18.411 E(VDW )=102.533 E(ELEC)=441.506 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=11.894 | | 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 667975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2321.147 E(kin)=8875.422 temperature=500.933 | | Etotal =-11196.570 grad(E)=34.819 E(BOND)=2653.703 E(ANGL)=2466.725 | | E(DIHE)=1901.193 E(IMPR)=214.869 E(VDW )=474.005 E(ELEC)=-18994.801 | | E(HARM)=0.000 E(CDIH)=17.971 E(NCS )=0.000 E(NOE )=69.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2366.230 E(kin)=8839.260 temperature=498.892 | | Etotal =-11205.490 grad(E)=34.867 E(BOND)=2667.350 E(ANGL)=2453.760 | | E(DIHE)=1898.752 E(IMPR)=209.239 E(VDW )=467.037 E(ELEC)=-18988.306 | | E(HARM)=0.000 E(CDIH)=21.349 E(NCS )=0.000 E(NOE )=65.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.806 E(kin)=49.144 temperature=2.774 | | Etotal =67.563 grad(E)=0.324 E(BOND)=40.931 E(ANGL)=50.699 | | E(DIHE)=7.452 E(IMPR)=6.485 E(VDW )=41.596 E(ELEC)=58.961 | | E(HARM)=0.000 E(CDIH)=4.422 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 800 steps ----------------------------- | E(kin)+E(total)=-1872.852 E(kin)=8875.979 temperature=500.964 | | Etotal =-10748.831 grad(E)=35.116 E(BOND)=2721.957 E(ANGL)=2465.216 | | E(DIHE)=1971.425 E(IMPR)=199.971 E(VDW )=664.070 E(ELEC)=-18861.947 | | E(HARM)=0.000 E(CDIH)=22.049 E(NCS )=0.000 E(NOE )=68.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=649.184 E(kin)=65.953 temperature=3.722 | | Etotal =634.970 grad(E)=0.645 E(BOND)=105.691 E(ANGL)=61.104 | | E(DIHE)=131.232 E(IMPR)=18.060 E(VDW )=112.036 E(ELEC)=428.983 | | E(HARM)=0.000 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=11.577 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 672704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2350.660 E(kin)=8888.179 temperature=501.653 | | Etotal =-11238.838 grad(E)=35.154 E(BOND)=2628.268 E(ANGL)=2429.408 | | E(DIHE)=1874.308 E(IMPR)=229.477 E(VDW )=573.533 E(ELEC)=-19080.186 | | E(HARM)=0.000 E(CDIH)=33.287 E(NCS )=0.000 E(NOE )=73.066 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2348.757 E(kin)=8864.414 temperature=500.311 | | Etotal =-11213.170 grad(E)=34.883 E(BOND)=2679.332 E(ANGL)=2453.876 | | E(DIHE)=1886.722 E(IMPR)=216.918 E(VDW )=516.818 E(ELEC)=-19046.500 | | E(HARM)=0.000 E(CDIH)=20.536 E(NCS )=0.000 E(NOE )=59.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.099 E(kin)=47.066 temperature=2.656 | | Etotal =51.579 grad(E)=0.313 E(BOND)=35.895 E(ANGL)=37.002 | | E(DIHE)=15.385 E(IMPR)=6.507 E(VDW )=37.088 E(ELEC)=45.743 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=6.679 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1900.847 E(kin)=8875.298 temperature=500.926 | | Etotal =-10776.145 grad(E)=35.103 E(BOND)=2719.450 E(ANGL)=2464.549 | | E(DIHE)=1966.443 E(IMPR)=200.968 E(VDW )=655.408 E(ELEC)=-18872.804 | | E(HARM)=0.000 E(CDIH)=21.960 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 850 steps ----------------------- | E(kin)+E(total)=639.702 E(kin)=65.051 temperature=3.672 | | Etotal =625.750 grad(E)=0.633 E(BOND)=103.392 E(ANGL)=60.014 | | E(DIHE)=128.918 E(IMPR)=18.038 E(VDW )=114.434 E(ELEC)=418.581 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=11.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2447.863 E(kin)=8735.920 temperature=493.059 | | Etotal =-11183.783 grad(E)=35.396 E(BOND)=2711.783 E(ANGL)=2497.281 | | E(DIHE)=1904.951 E(IMPR)=221.782 E(VDW )=533.801 E(ELEC)=-19126.986 | | E(HARM)=0.000 E(CDIH)=18.134 E(NCS )=0.000 E(NOE )=55.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2463.124 E(kin)=8867.584 temperature=500.490 | | Etotal =-11330.708 grad(E)=34.792 E(BOND)=2664.707 E(ANGL)=2444.312 | | E(DIHE)=1897.047 E(IMPR)=223.062 E(VDW )=479.753 E(ELEC)=-19127.548 | | E(HARM)=0.000 E(CDIH)=21.813 E(NCS )=0.000 E(NOE )=66.146 | | 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)=36.898 E(kin)=55.084 temperature=3.109 | | Etotal =56.087 grad(E)=0.338 E(BOND)=44.590 E(ANGL)=32.476 | | E(DIHE)=7.087 E(IMPR)=1.956 E(VDW )=40.512 E(ELEC)=36.801 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=5.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1932.084 E(kin)=8874.870 temperature=500.901 | | Etotal =-10806.954 grad(E)=35.085 E(BOND)=2716.409 E(ANGL)=2463.425 | | E(DIHE)=1962.587 E(IMPR)=202.195 E(VDW )=645.649 E(ELEC)=-18886.956 | | E(HARM)=0.000 E(CDIH)=21.952 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 900 steps ----------------------- | E(kin)+E(total)=634.940 E(kin)=64.562 temperature=3.644 | | Etotal =621.386 grad(E)=0.624 E(BOND)=101.802 E(ANGL)=59.006 | | E(DIHE)=126.301 E(IMPR)=18.251 E(VDW )=118.650 E(ELEC)=411.043 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=11.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2371.030 E(kin)=8844.312 temperature=499.177 | | Etotal =-11215.342 grad(E)=35.090 E(BOND)=2713.147 E(ANGL)=2399.040 | | E(DIHE)=1908.731 E(IMPR)=199.729 E(VDW )=477.745 E(ELEC)=-19003.770 | | E(HARM)=0.000 E(CDIH)=24.457 E(NCS )=0.000 E(NOE )=65.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2376.712 E(kin)=8851.102 temperature=499.560 | | Etotal =-11227.814 grad(E)=34.878 E(BOND)=2674.617 E(ANGL)=2433.522 | | E(DIHE)=1916.542 E(IMPR)=216.931 E(VDW )=514.371 E(ELEC)=-19069.025 | | E(HARM)=0.000 E(CDIH)=19.571 E(NCS )=0.000 E(NOE )=65.655 | | 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)=29.355 E(kin)=41.166 temperature=2.323 | | Etotal =43.815 grad(E)=0.230 E(BOND)=44.082 E(ANGL)=39.520 | | E(DIHE)=7.287 E(IMPR)=9.309 E(VDW )=41.585 E(ELEC)=50.195 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=7.017 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1955.486 E(kin)=8873.619 temperature=500.831 | | Etotal =-10829.105 grad(E)=35.075 E(BOND)=2714.209 E(ANGL)=2461.851 | | E(DIHE)=1960.164 E(IMPR)=202.971 E(VDW )=638.740 E(ELEC)=-18896.539 | | E(HARM)=0.000 E(CDIH)=21.826 E(NCS )=0.000 E(NOE )=67.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=625.966 E(kin)=63.767 temperature=3.599 | | Etotal =612.153 grad(E)=0.611 E(BOND)=100.038 E(ANGL)=58.525 | | E(DIHE)=123.373 E(IMPR)=18.192 E(VDW )=119.529 E(ELEC)=402.305 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=11.141 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 684398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2410.304 E(kin)=8824.113 temperature=498.037 | | Etotal =-11234.417 grad(E)=35.321 E(BOND)=2749.902 E(ANGL)=2354.728 | | E(DIHE)=1865.084 E(IMPR)=210.311 E(VDW )=533.825 E(ELEC)=-19027.581 | | E(HARM)=0.000 E(CDIH)=16.430 E(NCS )=0.000 E(NOE )=62.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2373.744 E(kin)=8863.744 temperature=500.274 | | Etotal =-11237.488 grad(E)=34.894 E(BOND)=2673.560 E(ANGL)=2414.771 | | E(DIHE)=1877.761 E(IMPR)=206.208 E(VDW )=483.897 E(ELEC)=-18978.951 | | E(HARM)=0.000 E(CDIH)=20.323 E(NCS )=0.000 E(NOE )=64.944 | | 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)=26.279 E(kin)=54.868 temperature=3.097 | | Etotal =58.151 grad(E)=0.241 E(BOND)=38.604 E(ANGL)=37.351 | | E(DIHE)=13.754 E(IMPR)=6.778 E(VDW )=27.372 E(ELEC)=38.052 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=7.891 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1976.399 E(kin)=8873.125 temperature=500.803 | | Etotal =-10849.524 grad(E)=35.066 E(BOND)=2712.177 E(ANGL)=2459.497 | | E(DIHE)=1956.044 E(IMPR)=203.133 E(VDW )=630.998 E(ELEC)=-18900.659 | | E(HARM)=0.000 E(CDIH)=21.751 E(NCS )=0.000 E(NOE )=67.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=616.916 E(kin)=63.389 temperature=3.578 | | Etotal =603.395 grad(E)=0.600 E(BOND)=98.286 E(ANGL)=58.558 | | E(DIHE)=121.622 E(IMPR)=17.810 E(VDW )=121.446 E(ELEC)=392.622 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=11.018 | | 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 686694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2446.748 E(kin)=8931.232 temperature=504.083 | | Etotal =-11377.979 grad(E)=35.043 E(BOND)=2657.185 E(ANGL)=2362.609 | | E(DIHE)=1916.628 E(IMPR)=199.011 E(VDW )=482.530 E(ELEC)=-19079.374 | | E(HARM)=0.000 E(CDIH)=23.903 E(NCS )=0.000 E(NOE )=59.528 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2411.243 E(kin)=8866.246 temperature=500.415 | | Etotal =-11277.489 grad(E)=34.943 E(BOND)=2679.136 E(ANGL)=2389.233 | | E(DIHE)=1886.271 E(IMPR)=208.398 E(VDW )=503.160 E(ELEC)=-19030.773 | | E(HARM)=0.000 E(CDIH)=20.235 E(NCS )=0.000 E(NOE )=66.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.586 E(kin)=48.684 temperature=2.748 | | Etotal =56.035 grad(E)=0.297 E(BOND)=27.592 E(ANGL)=38.023 | | E(DIHE)=18.007 E(IMPR)=5.909 E(VDW )=28.364 E(ELEC)=56.893 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=7.604 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1997.106 E(kin)=8872.797 temperature=500.785 | | Etotal =-10869.903 grad(E)=35.060 E(BOND)=2710.603 E(ANGL)=2456.151 | | E(DIHE)=1952.721 E(IMPR)=203.383 E(VDW )=624.910 E(ELEC)=-18906.855 | | E(HARM)=0.000 E(CDIH)=21.679 E(NCS )=0.000 E(NOE )=67.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=609.147 E(kin)=62.784 temperature=3.544 | | Etotal =595.990 grad(E)=0.589 E(BOND)=96.364 E(ANGL)=59.653 | | E(DIHE)=119.682 E(IMPR)=17.465 E(VDW )=121.763 E(ELEC)=384.361 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=10.881 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 687043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2340.932 E(kin)=8924.055 temperature=503.678 | | Etotal =-11264.988 grad(E)=35.046 E(BOND)=2635.605 E(ANGL)=2433.159 | | E(DIHE)=1901.910 E(IMPR)=219.174 E(VDW )=403.701 E(ELEC)=-18943.216 | | E(HARM)=0.000 E(CDIH)=22.725 E(NCS )=0.000 E(NOE )=61.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2382.598 E(kin)=8845.389 temperature=499.238 | | Etotal =-11227.987 grad(E)=34.863 E(BOND)=2673.236 E(ANGL)=2403.918 | | E(DIHE)=1915.432 E(IMPR)=213.732 E(VDW )=428.939 E(ELEC)=-18948.369 | | E(HARM)=0.000 E(CDIH)=22.050 E(NCS )=0.000 E(NOE )=63.075 | | 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)=50.750 E(kin)=53.197 temperature=3.002 | | Etotal =63.198 grad(E)=0.256 E(BOND)=35.853 E(ANGL)=41.748 | | E(DIHE)=10.872 E(IMPR)=6.433 E(VDW )=31.661 E(ELEC)=41.487 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=3.637 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2014.628 E(kin)=8871.552 temperature=500.714 | | Etotal =-10886.180 grad(E)=35.051 E(BOND)=2708.905 E(ANGL)=2453.777 | | E(DIHE)=1951.026 E(IMPR)=203.854 E(VDW )=616.003 E(ELEC)=-18908.742 | | E(HARM)=0.000 E(CDIH)=21.696 E(NCS )=0.000 E(NOE )=67.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=600.632 E(kin)=62.641 temperature=3.535 | | Etotal =587.200 grad(E)=0.580 E(BOND)=94.778 E(ANGL)=59.953 | | E(DIHE)=117.211 E(IMPR)=17.254 E(VDW )=125.953 E(ELEC)=375.728 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=10.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2418.708 E(kin)=8843.767 temperature=499.146 | | Etotal =-11262.475 grad(E)=35.011 E(BOND)=2651.700 E(ANGL)=2459.573 | | E(DIHE)=1895.549 E(IMPR)=209.222 E(VDW )=422.878 E(ELEC)=-18971.197 | | E(HARM)=0.000 E(CDIH)=14.158 E(NCS )=0.000 E(NOE )=55.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2446.353 E(kin)=8866.160 temperature=500.410 | | Etotal =-11312.512 grad(E)=34.897 E(BOND)=2672.464 E(ANGL)=2408.452 | | E(DIHE)=1891.928 E(IMPR)=212.484 E(VDW )=426.072 E(ELEC)=-19001.766 | | E(HARM)=0.000 E(CDIH)=20.348 E(NCS )=0.000 E(NOE )=57.506 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.459 E(kin)=48.790 temperature=2.754 | | Etotal =49.113 grad(E)=0.276 E(BOND)=32.541 E(ANGL)=33.866 | | E(DIHE)=5.966 E(IMPR)=7.559 E(VDW )=9.742 E(ELEC)=27.014 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=8.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2033.399 E(kin)=8871.317 temperature=500.701 | | Etotal =-10904.716 grad(E)=35.044 E(BOND)=2707.320 E(ANGL)=2451.806 | | E(DIHE)=1948.457 E(IMPR)=204.229 E(VDW )=607.745 E(ELEC)=-18912.787 | | E(HARM)=0.000 E(CDIH)=21.637 E(NCS )=0.000 E(NOE )=66.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=594.032 E(kin)=62.112 temperature=3.506 | | Etotal =580.927 grad(E)=0.571 E(BOND)=93.239 E(ANGL)=59.777 | | E(DIHE)=115.273 E(IMPR)=17.039 E(VDW )=129.146 E(ELEC)=368.001 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=10.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2447.485 E(kin)=8812.554 temperature=497.384 | | Etotal =-11260.040 grad(E)=34.933 E(BOND)=2681.982 E(ANGL)=2393.410 | | E(DIHE)=1881.066 E(IMPR)=210.415 E(VDW )=476.543 E(ELEC)=-18992.613 | | E(HARM)=0.000 E(CDIH)=27.103 E(NCS )=0.000 E(NOE )=62.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2477.039 E(kin)=8861.777 temperature=500.163 | | Etotal =-11338.816 grad(E)=34.873 E(BOND)=2676.578 E(ANGL)=2409.127 | | E(DIHE)=1886.433 E(IMPR)=210.069 E(VDW )=385.392 E(ELEC)=-18989.472 | | E(HARM)=0.000 E(CDIH)=19.292 E(NCS )=0.000 E(NOE )=63.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.532 E(kin)=45.440 temperature=2.565 | | Etotal =49.161 grad(E)=0.311 E(BOND)=35.304 E(ANGL)=35.666 | | E(DIHE)=12.174 E(IMPR)=2.589 E(VDW )=63.253 E(ELEC)=48.703 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=10.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2051.884 E(kin)=8870.920 temperature=500.679 | | Etotal =-10922.803 grad(E)=35.037 E(BOND)=2706.039 E(ANGL)=2450.028 | | E(DIHE)=1945.873 E(IMPR)=204.472 E(VDW )=598.480 E(ELEC)=-18915.982 | | E(HARM)=0.000 E(CDIH)=21.540 E(NCS )=0.000 E(NOE )=66.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=588.266 E(kin)=61.537 temperature=3.473 | | Etotal =575.361 grad(E)=0.563 E(BOND)=91.766 E(ANGL)=59.584 | | E(DIHE)=113.552 E(IMPR)=16.729 E(VDW )=134.628 E(ELEC)=360.716 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=10.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2289.239 E(kin)=8812.157 temperature=497.362 | | Etotal =-11101.396 grad(E)=34.935 E(BOND)=2656.410 E(ANGL)=2424.873 | | E(DIHE)=1886.862 E(IMPR)=206.095 E(VDW )=400.737 E(ELEC)=-18767.701 | | E(HARM)=0.000 E(CDIH)=25.399 E(NCS )=0.000 E(NOE )=65.929 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2309.420 E(kin)=8839.337 temperature=498.896 | | Etotal =-11148.756 grad(E)=35.052 E(BOND)=2689.701 E(ANGL)=2404.829 | | E(DIHE)=1883.188 E(IMPR)=212.821 E(VDW )=423.107 E(ELEC)=-18844.418 | | E(HARM)=0.000 E(CDIH)=19.614 E(NCS )=0.000 E(NOE )=62.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.058 E(kin)=48.421 temperature=2.733 | | Etotal =61.632 grad(E)=0.301 E(BOND)=39.232 E(ANGL)=30.961 | | E(DIHE)=12.697 E(IMPR)=5.183 E(VDW )=36.349 E(ELEC)=62.125 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=5.834 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2062.185 E(kin)=8869.656 temperature=500.607 | | Etotal =-10931.841 grad(E)=35.038 E(BOND)=2705.386 E(ANGL)=2448.220 | | E(DIHE)=1943.365 E(IMPR)=204.806 E(VDW )=591.465 E(ELEC)=-18913.119 | | E(HARM)=0.000 E(CDIH)=21.463 E(NCS )=0.000 E(NOE )=66.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=578.714 E(kin)=61.380 temperature=3.464 | | Etotal =565.607 grad(E)=0.555 E(BOND)=90.310 E(ANGL)=59.372 | | E(DIHE)=111.962 E(IMPR)=16.505 E(VDW )=136.505 E(ELEC)=353.924 | | E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=10.701 | | 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 685603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2355.366 E(kin)=8863.957 temperature=500.286 | | Etotal =-11219.323 grad(E)=35.007 E(BOND)=2734.635 E(ANGL)=2408.841 | | E(DIHE)=1881.077 E(IMPR)=203.516 E(VDW )=378.232 E(ELEC)=-18910.459 | | E(HARM)=0.000 E(CDIH)=17.048 E(NCS )=0.000 E(NOE )=67.786 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2222.649 E(kin)=8868.649 temperature=500.550 | | Etotal =-11091.298 grad(E)=35.148 E(BOND)=2701.838 E(ANGL)=2442.163 | | E(DIHE)=1882.852 E(IMPR)=205.704 E(VDW )=334.939 E(ELEC)=-18741.082 | | E(HARM)=0.000 E(CDIH)=16.709 E(NCS )=0.000 E(NOE )=65.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.074 E(kin)=63.676 temperature=3.594 | | Etotal =87.760 grad(E)=0.373 E(BOND)=36.427 E(ANGL)=32.695 | | E(DIHE)=8.691 E(IMPR)=3.517 E(VDW )=38.923 E(ELEC)=85.283 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=7.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2068.357 E(kin)=8869.618 temperature=500.605 | | Etotal =-10937.974 grad(E)=35.042 E(BOND)=2705.249 E(ANGL)=2447.987 | | E(DIHE)=1941.038 E(IMPR)=204.841 E(VDW )=581.599 E(ELEC)=-18906.502 | | E(HARM)=0.000 E(CDIH)=21.280 E(NCS )=0.000 E(NOE )=66.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=568.390 E(kin)=61.470 temperature=3.469 | | Etotal =555.737 grad(E)=0.550 E(BOND)=88.847 E(ANGL)=58.582 | | E(DIHE)=110.416 E(IMPR)=16.200 E(VDW )=142.860 E(ELEC)=349.026 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=10.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2366.656 E(kin)=8827.429 temperature=498.224 | | Etotal =-11194.085 grad(E)=35.217 E(BOND)=2760.241 E(ANGL)=2439.188 | | E(DIHE)=1872.376 E(IMPR)=207.461 E(VDW )=313.442 E(ELEC)=-18867.797 | | E(HARM)=0.000 E(CDIH)=24.382 E(NCS )=0.000 E(NOE )=56.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2370.980 E(kin)=8859.721 temperature=500.046 | | Etotal =-11230.701 grad(E)=35.041 E(BOND)=2699.077 E(ANGL)=2416.117 | | E(DIHE)=1875.454 E(IMPR)=209.931 E(VDW )=358.946 E(ELEC)=-18869.984 | | E(HARM)=0.000 E(CDIH)=18.632 E(NCS )=0.000 E(NOE )=61.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.762 E(kin)=27.512 temperature=1.553 | | Etotal =29.516 grad(E)=0.148 E(BOND)=29.056 E(ANGL)=38.270 | | E(DIHE)=9.081 E(IMPR)=5.681 E(VDW )=29.468 E(ELEC)=43.022 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=2.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2079.565 E(kin)=8869.251 temperature=500.584 | | Etotal =-10948.816 grad(E)=35.042 E(BOND)=2705.021 E(ANGL)=2446.807 | | E(DIHE)=1938.609 E(IMPR)=205.029 E(VDW )=573.352 E(ELEC)=-18905.150 | | E(HARM)=0.000 E(CDIH)=21.182 E(NCS )=0.000 E(NOE )=66.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=560.692 E(kin)=60.582 temperature=3.419 | | Etotal =548.172 grad(E)=0.540 E(BOND)=87.373 E(ANGL)=58.269 | | E(DIHE)=109.072 E(IMPR)=15.964 E(VDW )=146.469 E(ELEC)=342.671 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=10.454 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 683333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2545.749 E(kin)=8856.658 temperature=499.874 | | Etotal =-11402.407 grad(E)=34.913 E(BOND)=2712.037 E(ANGL)=2407.446 | | E(DIHE)=1854.300 E(IMPR)=217.939 E(VDW )=419.477 E(ELEC)=-19104.578 | | E(HARM)=0.000 E(CDIH)=12.628 E(NCS )=0.000 E(NOE )=78.343 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2428.542 E(kin)=8881.777 temperature=501.291 | | Etotal =-11310.319 grad(E)=34.973 E(BOND)=2687.005 E(ANGL)=2414.551 | | E(DIHE)=1859.176 E(IMPR)=216.204 E(VDW )=367.822 E(ELEC)=-18942.508 | | E(HARM)=0.000 E(CDIH)=20.239 E(NCS )=0.000 E(NOE )=67.192 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.720 E(kin)=32.275 temperature=1.822 | | Etotal =79.288 grad(E)=0.155 E(BOND)=36.376 E(ANGL)=37.034 | | E(DIHE)=7.956 E(IMPR)=6.333 E(VDW )=22.959 E(ELEC)=60.729 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=6.317 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2092.029 E(kin)=8869.698 temperature=500.610 | | Etotal =-10961.727 grad(E)=35.039 E(BOND)=2704.377 E(ANGL)=2445.655 | | E(DIHE)=1935.772 E(IMPR)=205.428 E(VDW )=566.012 E(ELEC)=-18906.484 | | E(HARM)=0.000 E(CDIH)=21.148 E(NCS )=0.000 E(NOE )=66.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=554.523 E(kin)=59.847 temperature=3.378 | | Etotal =542.666 grad(E)=0.532 E(BOND)=86.139 E(ANGL)=57.955 | | E(DIHE)=108.127 E(IMPR)=15.858 E(VDW )=148.865 E(ELEC)=336.763 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=10.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2512.417 E(kin)=8858.151 temperature=499.958 | | Etotal =-11370.568 grad(E)=34.821 E(BOND)=2653.844 E(ANGL)=2414.758 | | E(DIHE)=1851.473 E(IMPR)=188.015 E(VDW )=374.139 E(ELEC)=-18943.798 | | E(HARM)=0.000 E(CDIH)=21.351 E(NCS )=0.000 E(NOE )=69.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2568.028 E(kin)=8854.702 temperature=499.763 | | Etotal =-11422.730 grad(E)=34.761 E(BOND)=2668.101 E(ANGL)=2389.339 | | E(DIHE)=1863.102 E(IMPR)=196.595 E(VDW )=386.976 E(ELEC)=-19011.021 | | E(HARM)=0.000 E(CDIH)=18.609 E(NCS )=0.000 E(NOE )=65.569 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.303 E(kin)=43.622 temperature=2.462 | | Etotal =58.775 grad(E)=0.226 E(BOND)=42.267 E(ANGL)=23.926 | | E(DIHE)=4.458 E(IMPR)=9.190 E(VDW )=27.891 E(ELEC)=74.073 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=6.203 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2108.442 E(kin)=8869.181 temperature=500.580 | | Etotal =-10977.624 grad(E)=35.030 E(BOND)=2703.126 E(ANGL)=2443.713 | | E(DIHE)=1933.266 E(IMPR)=205.124 E(VDW )=559.838 E(ELEC)=-18910.089 | | E(HARM)=0.000 E(CDIH)=21.060 E(NCS )=0.000 E(NOE )=66.338 | | E(COUP)=0.000 E(CARB)=0.000 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)=551.803 E(kin)=59.424 temperature=3.354 | | Etotal =539.932 grad(E)=0.526 E(BOND)=85.261 E(ANGL)=58.037 | | E(DIHE)=107.073 E(IMPR)=15.758 E(VDW )=149.968 E(ELEC)=331.740 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=10.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2634.122 E(kin)=8923.453 temperature=503.644 | | Etotal =-11557.575 grad(E)=34.632 E(BOND)=2613.172 E(ANGL)=2373.146 | | E(DIHE)=1850.611 E(IMPR)=215.124 E(VDW )=351.734 E(ELEC)=-19050.708 | | E(HARM)=0.000 E(CDIH)=18.771 E(NCS )=0.000 E(NOE )=70.574 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2549.490 E(kin)=8875.289 temperature=500.925 | | Etotal =-11424.778 grad(E)=34.779 E(BOND)=2670.416 E(ANGL)=2388.490 | | E(DIHE)=1847.787 E(IMPR)=210.147 E(VDW )=365.800 E(ELEC)=-18997.819 | | E(HARM)=0.000 E(CDIH)=20.334 E(NCS )=0.000 E(NOE )=70.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.793 E(kin)=41.765 temperature=2.357 | | Etotal =67.412 grad(E)=0.174 E(BOND)=31.036 E(ANGL)=39.781 | | E(DIHE)=9.219 E(IMPR)=7.667 E(VDW )=18.847 E(ELEC)=43.334 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=7.437 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2123.144 E(kin)=8869.385 temperature=500.592 | | Etotal =-10992.529 grad(E)=35.021 E(BOND)=2702.036 E(ANGL)=2441.872 | | E(DIHE)=1930.417 E(IMPR)=205.291 E(VDW )=553.370 E(ELEC)=-18913.013 | | E(HARM)=0.000 E(CDIH)=21.036 E(NCS )=0.000 E(NOE )=66.462 | | 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 1500 steps ----------------------- | E(kin)+E(total)=548.342 E(kin)=58.931 temperature=3.326 | | Etotal =537.032 grad(E)=0.520 E(BOND)=84.224 E(ANGL)=58.370 | | E(DIHE)=106.399 E(IMPR)=15.583 E(VDW )=151.545 E(ELEC)=326.640 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=10.164 | | 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 685264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2600.859 E(kin)=8830.381 temperature=498.391 | | Etotal =-11431.240 grad(E)=34.612 E(BOND)=2630.954 E(ANGL)=2435.812 | | E(DIHE)=1866.412 E(IMPR)=191.717 E(VDW )=466.385 E(ELEC)=-19095.837 | | E(HARM)=0.000 E(CDIH)=19.772 E(NCS )=0.000 E(NOE )=53.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2629.331 E(kin)=8851.975 temperature=499.609 | | Etotal =-11481.306 grad(E)=34.719 E(BOND)=2664.389 E(ANGL)=2370.062 | | E(DIHE)=1864.008 E(IMPR)=197.862 E(VDW )=474.337 E(ELEC)=-19134.727 | | E(HARM)=0.000 E(CDIH)=17.996 E(NCS )=0.000 E(NOE )=64.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.977 E(kin)=36.520 temperature=2.061 | | Etotal =40.775 grad(E)=0.161 E(BOND)=30.902 E(ANGL)=38.292 | | E(DIHE)=9.899 E(IMPR)=8.387 E(VDW )=27.663 E(ELEC)=39.229 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=7.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2139.472 E(kin)=8868.823 temperature=500.560 | | Etotal =-11008.296 grad(E)=35.012 E(BOND)=2700.822 E(ANGL)=2439.556 | | E(DIHE)=1928.274 E(IMPR)=205.052 E(VDW )=550.821 E(ELEC)=-18920.165 | | E(HARM)=0.000 E(CDIH)=20.938 E(NCS )=0.000 E(NOE )=66.407 | | E(COUP)=0.000 E(CARB)=0.000 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)=546.802 E(kin)=58.424 temperature=3.297 | | Etotal =535.361 grad(E)=0.516 E(BOND)=83.306 E(ANGL)=59.207 | | E(DIHE)=105.340 E(IMPR)=15.459 E(VDW )=149.816 E(ELEC)=323.784 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=10.084 | | 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 685786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2455.660 E(kin)=8880.728 temperature=501.232 | | Etotal =-11336.387 grad(E)=34.823 E(BOND)=2673.255 E(ANGL)=2375.647 | | E(DIHE)=1868.117 E(IMPR)=200.328 E(VDW )=258.258 E(ELEC)=-18793.232 | | E(HARM)=0.000 E(CDIH)=17.779 E(NCS )=0.000 E(NOE )=63.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2491.678 E(kin)=8842.959 temperature=499.100 | | Etotal =-11334.637 grad(E)=34.863 E(BOND)=2672.472 E(ANGL)=2389.583 | | E(DIHE)=1865.747 E(IMPR)=190.561 E(VDW )=406.886 E(ELEC)=-18943.161 | | E(HARM)=0.000 E(CDIH)=21.176 E(NCS )=0.000 E(NOE )=62.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.323 E(kin)=32.171 temperature=1.816 | | Etotal =35.943 grad(E)=0.134 E(BOND)=27.333 E(ANGL)=31.166 | | E(DIHE)=11.250 E(IMPR)=4.365 E(VDW )=60.027 E(ELEC)=84.064 | | E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=6.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2150.479 E(kin)=8868.015 temperature=500.515 | | Etotal =-11018.494 grad(E)=35.007 E(BOND)=2699.936 E(ANGL)=2437.994 | | E(DIHE)=1926.320 E(IMPR)=204.599 E(VDW )=546.323 E(ELEC)=-18920.884 | | E(HARM)=0.000 E(CDIH)=20.946 E(NCS )=0.000 E(NOE )=66.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=541.715 E(kin)=57.959 temperature=3.271 | | Etotal =530.018 grad(E)=0.509 E(BOND)=82.284 E(ANGL)=59.176 | | E(DIHE)=104.269 E(IMPR)=15.442 E(VDW )=149.944 E(ELEC)=319.057 | | E(HARM)=0.000 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=10.022 | | 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 686305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2498.902 E(kin)=8839.289 temperature=498.893 | | Etotal =-11338.191 grad(E)=34.821 E(BOND)=2731.817 E(ANGL)=2409.081 | | E(DIHE)=1880.186 E(IMPR)=208.230 E(VDW )=366.733 E(ELEC)=-19030.706 | | E(HARM)=0.000 E(CDIH)=22.581 E(NCS )=0.000 E(NOE )=73.888 | | 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)=-2477.886 E(kin)=8861.619 temperature=500.154 | | Etotal =-11339.505 grad(E)=34.890 E(BOND)=2670.300 E(ANGL)=2415.761 | | E(DIHE)=1870.477 E(IMPR)=195.522 E(VDW )=313.607 E(ELEC)=-18900.258 | | E(HARM)=0.000 E(CDIH)=19.291 E(NCS )=0.000 E(NOE )=75.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.650 E(kin)=47.643 temperature=2.689 | | Etotal =51.173 grad(E)=0.261 E(BOND)=47.521 E(ANGL)=28.266 | | E(DIHE)=8.169 E(IMPR)=5.662 E(VDW )=35.724 E(ELEC)=77.756 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=8.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2160.400 E(kin)=8867.821 temperature=500.504 | | Etotal =-11028.222 grad(E)=35.003 E(BOND)=2699.038 E(ANGL)=2437.320 | | E(DIHE)=1924.628 E(IMPR)=204.324 E(VDW )=539.271 E(ELEC)=-18920.259 | | E(HARM)=0.000 E(CDIH)=20.895 E(NCS )=0.000 E(NOE )=66.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=536.404 E(kin)=57.684 temperature=3.256 | | Etotal =524.894 grad(E)=0.503 E(BOND)=81.607 E(ANGL)=58.604 | | E(DIHE)=103.132 E(IMPR)=15.318 E(VDW )=153.075 E(ELEC)=314.496 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=10.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2536.677 E(kin)=8846.670 temperature=499.310 | | Etotal =-11383.346 grad(E)=34.714 E(BOND)=2685.053 E(ANGL)=2409.512 | | E(DIHE)=1861.467 E(IMPR)=210.384 E(VDW )=334.221 E(ELEC)=-18975.662 | | E(HARM)=0.000 E(CDIH)=22.383 E(NCS )=0.000 E(NOE )=69.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2468.878 E(kin)=8864.293 temperature=500.305 | | Etotal =-11333.171 grad(E)=34.992 E(BOND)=2680.569 E(ANGL)=2411.136 | | E(DIHE)=1876.567 E(IMPR)=208.609 E(VDW )=397.249 E(ELEC)=-18991.476 | | E(HARM)=0.000 E(CDIH)=21.253 E(NCS )=0.000 E(NOE )=62.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.710 E(kin)=49.667 temperature=2.803 | | Etotal =61.896 grad(E)=0.299 E(BOND)=43.380 E(ANGL)=30.851 | | E(DIHE)=10.368 E(IMPR)=4.356 E(VDW )=65.244 E(ELEC)=48.853 | | E(HARM)=0.000 E(CDIH)=6.521 E(NCS )=0.000 E(NOE )=6.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2169.473 E(kin)=8867.717 temperature=500.498 | | Etotal =-11037.191 grad(E)=35.003 E(BOND)=2698.494 E(ANGL)=2436.550 | | E(DIHE)=1923.215 E(IMPR)=204.450 E(VDW )=535.094 E(ELEC)=-18922.353 | | E(HARM)=0.000 E(CDIH)=20.906 E(NCS )=0.000 E(NOE )=66.454 | | 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 1700 steps ----------------------- | E(kin)+E(total)=531.054 E(kin)=57.467 temperature=3.243 | | Etotal =519.786 grad(E)=0.499 E(BOND)=80.802 E(ANGL)=58.146 | | E(DIHE)=101.944 E(IMPR)=15.126 E(VDW )=153.113 E(ELEC)=310.184 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=10.054 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 687799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2426.324 E(kin)=8858.648 temperature=499.986 | | Etotal =-11284.971 grad(E)=34.894 E(BOND)=2727.944 E(ANGL)=2332.437 | | E(DIHE)=1893.311 E(IMPR)=195.867 E(VDW )=358.529 E(ELEC)=-18880.489 | | E(HARM)=0.000 E(CDIH)=19.630 E(NCS )=0.000 E(NOE )=67.799 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2493.766 E(kin)=8845.789 temperature=499.260 | | Etotal =-11339.555 grad(E)=35.019 E(BOND)=2671.559 E(ANGL)=2367.533 | | E(DIHE)=1876.882 E(IMPR)=198.903 E(VDW )=343.130 E(ELEC)=-18884.969 | | E(HARM)=0.000 E(CDIH)=21.061 E(NCS )=0.000 E(NOE )=66.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.415 E(kin)=39.027 temperature=2.203 | | Etotal =52.151 grad(E)=0.236 E(BOND)=42.564 E(ANGL)=27.382 | | E(DIHE)=13.572 E(IMPR)=4.627 E(VDW )=59.851 E(ELEC)=72.354 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=8.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2178.739 E(kin)=8867.091 temperature=500.462 | | Etotal =-11045.830 grad(E)=35.004 E(BOND)=2697.725 E(ANGL)=2434.578 | | E(DIHE)=1921.891 E(IMPR)=204.291 E(VDW )=529.609 E(ELEC)=-18921.285 | | E(HARM)=0.000 E(CDIH)=20.910 E(NCS )=0.000 E(NOE )=66.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=526.215 E(kin)=57.140 temperature=3.225 | | Etotal =514.853 grad(E)=0.493 E(BOND)=80.090 E(ANGL)=58.635 | | E(DIHE)=100.799 E(IMPR)=14.958 E(VDW )=154.593 E(ELEC)=306.028 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=10.021 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 688324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2493.837 E(kin)=8843.959 temperature=499.157 | | Etotal =-11337.796 grad(E)=35.284 E(BOND)=2715.456 E(ANGL)=2394.051 | | E(DIHE)=1886.682 E(IMPR)=198.712 E(VDW )=400.457 E(ELEC)=-19011.125 | | E(HARM)=0.000 E(CDIH)=11.759 E(NCS )=0.000 E(NOE )=66.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2454.546 E(kin)=8868.713 temperature=500.554 | | Etotal =-11323.259 grad(E)=35.083 E(BOND)=2677.879 E(ANGL)=2392.064 | | E(DIHE)=1886.187 E(IMPR)=196.949 E(VDW )=356.039 E(ELEC)=-18918.074 | | E(HARM)=0.000 E(CDIH)=24.888 E(NCS )=0.000 E(NOE )=60.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.546 E(kin)=40.884 temperature=2.307 | | Etotal =49.492 grad(E)=0.242 E(BOND)=42.846 E(ANGL)=38.273 | | E(DIHE)=9.521 E(IMPR)=3.182 E(VDW )=37.016 E(ELEC)=58.050 | | E(HARM)=0.000 E(CDIH)=8.207 E(NCS )=0.000 E(NOE )=5.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2186.400 E(kin)=8867.136 temperature=500.465 | | Etotal =-11053.536 grad(E)=35.006 E(BOND)=2697.174 E(ANGL)=2433.397 | | E(DIHE)=1920.899 E(IMPR)=204.087 E(VDW )=524.788 E(ELEC)=-18921.196 | | E(HARM)=0.000 E(CDIH)=21.021 E(NCS )=0.000 E(NOE )=66.294 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=520.852 E(kin)=56.752 temperature=3.203 | | Etotal =509.762 grad(E)=0.488 E(BOND)=79.359 E(ANGL)=58.584 | | E(DIHE)=99.575 E(IMPR)=14.807 E(VDW )=155.199 E(ELEC)=301.904 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=9.961 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2355.413 E(kin)=8820.702 temperature=497.844 | | Etotal =-11176.115 grad(E)=35.012 E(BOND)=2667.840 E(ANGL)=2422.760 | | E(DIHE)=1863.143 E(IMPR)=193.568 E(VDW )=378.661 E(ELEC)=-18785.398 | | E(HARM)=0.000 E(CDIH)=23.131 E(NCS )=0.000 E(NOE )=60.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2476.718 E(kin)=8839.823 temperature=498.923 | | Etotal =-11316.541 grad(E)=34.991 E(BOND)=2689.214 E(ANGL)=2420.927 | | E(DIHE)=1872.166 E(IMPR)=196.453 E(VDW )=390.577 E(ELEC)=-18965.081 | | E(HARM)=0.000 E(CDIH)=22.647 E(NCS )=0.000 E(NOE )=56.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.593 E(kin)=45.017 temperature=2.541 | | Etotal =76.561 grad(E)=0.146 E(BOND)=40.231 E(ANGL)=29.372 | | E(DIHE)=10.904 E(IMPR)=9.847 E(VDW )=27.789 E(ELEC)=72.910 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=5.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2194.246 E(kin)=8866.398 temperature=500.423 | | Etotal =-11060.644 grad(E)=35.005 E(BOND)=2696.959 E(ANGL)=2433.060 | | E(DIHE)=1919.582 E(IMPR)=203.881 E(VDW )=521.160 E(ELEC)=-18922.382 | | E(HARM)=0.000 E(CDIH)=21.065 E(NCS )=0.000 E(NOE )=66.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=515.977 E(kin)=56.641 temperature=3.197 | | Etotal =504.788 grad(E)=0.482 E(BOND)=78.568 E(ANGL)=58.023 | | E(DIHE)=98.554 E(IMPR)=14.747 E(VDW )=154.694 E(ELEC)=298.122 | | E(HARM)=0.000 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=9.988 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2367.075 E(kin)=8777.330 temperature=495.396 | | Etotal =-11144.404 grad(E)=35.254 E(BOND)=2625.469 E(ANGL)=2453.999 | | E(DIHE)=1858.521 E(IMPR)=194.124 E(VDW )=385.069 E(ELEC)=-18758.284 | | E(HARM)=0.000 E(CDIH)=20.908 E(NCS )=0.000 E(NOE )=75.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2412.175 E(kin)=8860.224 temperature=500.075 | | Etotal =-11272.398 grad(E)=34.994 E(BOND)=2683.610 E(ANGL)=2405.876 | | E(DIHE)=1868.323 E(IMPR)=197.189 E(VDW )=335.299 E(ELEC)=-18841.091 | | E(HARM)=0.000 E(CDIH)=20.243 E(NCS )=0.000 E(NOE )=58.152 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.280 E(kin)=58.847 temperature=3.321 | | Etotal =64.687 grad(E)=0.172 E(BOND)=44.657 E(ANGL)=34.693 | | E(DIHE)=8.485 E(IMPR)=8.810 E(VDW )=30.682 E(ELEC)=39.148 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=7.642 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2199.981 E(kin)=8866.235 temperature=500.414 | | Etotal =-11066.217 grad(E)=35.005 E(BOND)=2696.607 E(ANGL)=2432.345 | | E(DIHE)=1918.233 E(IMPR)=203.705 E(VDW )=516.269 E(ELEC)=-18920.243 | | E(HARM)=0.000 E(CDIH)=21.043 E(NCS )=0.000 E(NOE )=65.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=510.380 E(kin)=56.708 temperature=3.201 | | Etotal =499.364 grad(E)=0.476 E(BOND)=77.895 E(ANGL)=57.695 | | E(DIHE)=97.603 E(IMPR)=14.661 E(VDW )=155.597 E(ELEC)=294.529 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=10.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2370.339 E(kin)=8822.884 temperature=497.967 | | Etotal =-11193.222 grad(E)=35.304 E(BOND)=2761.708 E(ANGL)=2357.731 | | E(DIHE)=1891.749 E(IMPR)=195.068 E(VDW )=317.916 E(ELEC)=-18797.231 | | E(HARM)=0.000 E(CDIH)=26.111 E(NCS )=0.000 E(NOE )=53.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2315.680 E(kin)=8860.151 temperature=500.071 | | Etotal =-11175.831 grad(E)=35.191 E(BOND)=2705.983 E(ANGL)=2405.056 | | E(DIHE)=1874.301 E(IMPR)=204.861 E(VDW )=362.423 E(ELEC)=-18811.104 | | E(HARM)=0.000 E(CDIH)=21.700 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)=30.608 E(kin)=48.825 temperature=2.756 | | Etotal =54.485 grad(E)=0.159 E(BOND)=36.341 E(ANGL)=37.568 | | E(DIHE)=9.118 E(IMPR)=13.344 E(VDW )=35.568 E(ELEC)=34.614 | | E(HARM)=0.000 E(CDIH)=6.191 E(NCS )=0.000 E(NOE )=6.437 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2202.948 E(kin)=8866.079 temperature=500.405 | | Etotal =-11069.027 grad(E)=35.010 E(BOND)=2696.848 E(ANGL)=2431.645 | | E(DIHE)=1917.107 E(IMPR)=203.735 E(VDW )=512.324 E(ELEC)=-18917.445 | | E(HARM)=0.000 E(CDIH)=21.060 E(NCS )=0.000 E(NOE )=65.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=504.150 E(kin)=56.528 temperature=3.190 | | Etotal =493.302 grad(E)=0.472 E(BOND)=77.124 E(ANGL)=57.429 | | E(DIHE)=96.605 E(IMPR)=14.630 E(VDW )=155.607 E(ELEC)=291.293 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=9.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2419.150 E(kin)=8928.328 temperature=503.919 | | Etotal =-11347.477 grad(E)=34.641 E(BOND)=2615.763 E(ANGL)=2430.291 | | E(DIHE)=1861.001 E(IMPR)=199.622 E(VDW )=315.072 E(ELEC)=-18866.280 | | E(HARM)=0.000 E(CDIH)=19.582 E(NCS )=0.000 E(NOE )=77.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2390.370 E(kin)=8866.718 temperature=500.441 | | Etotal =-11257.088 grad(E)=35.080 E(BOND)=2689.536 E(ANGL)=2397.163 | | E(DIHE)=1862.749 E(IMPR)=199.384 E(VDW )=345.996 E(ELEC)=-18845.497 | | E(HARM)=0.000 E(CDIH)=20.112 E(NCS )=0.000 E(NOE )=73.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.392 E(kin)=50.196 temperature=2.833 | | Etotal =53.442 grad(E)=0.259 E(BOND)=50.326 E(ANGL)=33.117 | | E(DIHE)=7.368 E(IMPR)=5.320 E(VDW )=22.389 E(ELEC)=33.919 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=13.269 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2207.634 E(kin)=8866.095 temperature=500.406 | | Etotal =-11073.729 grad(E)=35.012 E(BOND)=2696.665 E(ANGL)=2430.783 | | E(DIHE)=1915.748 E(IMPR)=203.626 E(VDW )=508.166 E(ELEC)=-18915.646 | | E(HARM)=0.000 E(CDIH)=21.036 E(NCS )=0.000 E(NOE )=65.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=498.681 E(kin)=56.379 temperature=3.182 | | Etotal =488.054 grad(E)=0.468 E(BOND)=76.577 E(ANGL)=57.202 | | E(DIHE)=95.774 E(IMPR)=14.487 E(VDW )=155.869 E(ELEC)=287.898 | | E(HARM)=0.000 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=10.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5944 SELRPN: 0 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 velocity [A/ps] : 0.02178 -0.01289 0.01563 ang. mom. [amu A/ps] : 114929.16830 147513.11619 197982.31322 kin. ener. [Kcal/mol] : 0.31428 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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 15032 exclusions, 5050 interactions(1-4) and 9982 GB exclusions NBONDS: found 688419 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)=-1215.630 E(kin)=8796.277 temperature=496.466 | | Etotal =-10011.907 grad(E)=34.185 E(BOND)=2568.335 E(ANGL)=2492.773 | | E(DIHE)=3101.669 E(IMPR)=279.471 E(VDW )=315.072 E(ELEC)=-18866.280 | | E(HARM)=0.000 E(CDIH)=19.582 E(NCS )=0.000 E(NOE )=77.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1219.417 E(kin)=8877.802 temperature=501.067 | | Etotal =-10097.218 grad(E)=35.035 E(BOND)=2770.086 E(ANGL)=2473.507 | | E(DIHE)=2921.324 E(IMPR)=247.732 E(VDW )=437.397 E(ELEC)=-19041.963 | | E(HARM)=0.000 E(CDIH)=20.293 E(NCS )=0.000 E(NOE )=74.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1105.523 E(kin)=8862.854 temperature=500.223 | | Etotal =-9968.377 grad(E)=35.662 E(BOND)=2766.374 E(ANGL)=2500.410 | | E(DIHE)=2980.064 E(IMPR)=250.463 E(VDW )=355.724 E(ELEC)=-18912.633 | | E(HARM)=0.000 E(CDIH)=21.255 E(NCS )=0.000 E(NOE )=69.967 | | 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)=58.195 E(kin)=95.857 temperature=5.410 | | Etotal =110.416 grad(E)=0.482 E(BOND)=53.074 E(ANGL)=43.588 | | E(DIHE)=37.797 E(IMPR)=8.008 E(VDW )=38.414 E(ELEC)=64.855 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=5.895 | | 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 689822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1288.261 E(kin)=8856.231 temperature=499.849 | | Etotal =-10144.492 grad(E)=35.492 E(BOND)=2763.830 E(ANGL)=2477.321 | | E(DIHE)=2930.550 E(IMPR)=253.172 E(VDW )=334.111 E(ELEC)=-18984.782 | | E(HARM)=0.000 E(CDIH)=23.264 E(NCS )=0.000 E(NOE )=58.042 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1232.229 E(kin)=8868.160 temperature=500.523 | | Etotal =-10100.389 grad(E)=35.655 E(BOND)=2763.731 E(ANGL)=2472.974 | | E(DIHE)=2937.385 E(IMPR)=245.188 E(VDW )=389.149 E(ELEC)=-19002.030 | | E(HARM)=0.000 E(CDIH)=22.489 E(NCS )=0.000 E(NOE )=70.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.813 E(kin)=64.560 temperature=3.644 | | Etotal =79.779 grad(E)=0.444 E(BOND)=48.887 E(ANGL)=50.362 | | E(DIHE)=11.007 E(IMPR)=11.773 E(VDW )=25.832 E(ELEC)=45.053 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=8.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1168.876 E(kin)=8865.507 temperature=500.373 | | Etotal =-10034.383 grad(E)=35.658 E(BOND)=2765.052 E(ANGL)=2486.692 | | E(DIHE)=2958.724 E(IMPR)=247.825 E(VDW )=372.436 E(ELEC)=-18957.332 | | E(HARM)=0.000 E(CDIH)=21.872 E(NCS )=0.000 E(NOE )=70.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=81.650 E(kin)=81.764 temperature=4.615 | | Etotal =116.769 grad(E)=0.463 E(BOND)=51.040 E(ANGL)=49.054 | | E(DIHE)=35.075 E(IMPR)=10.408 E(VDW )=36.753 E(ELEC)=71.526 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=7.052 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1366.711 E(kin)=8828.095 temperature=498.262 | | Etotal =-10194.806 grad(E)=35.643 E(BOND)=2811.696 E(ANGL)=2412.421 | | E(DIHE)=2912.966 E(IMPR)=223.398 E(VDW )=338.645 E(ELEC)=-18993.144 | | E(HARM)=0.000 E(CDIH)=24.335 E(NCS )=0.000 E(NOE )=74.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1331.454 E(kin)=8869.419 temperature=500.594 | | Etotal =-10200.873 grad(E)=35.565 E(BOND)=2761.559 E(ANGL)=2475.604 | | E(DIHE)=2910.438 E(IMPR)=238.318 E(VDW )=380.239 E(ELEC)=-19053.668 | | E(HARM)=0.000 E(CDIH)=20.447 E(NCS )=0.000 E(NOE )=66.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.545 E(kin)=59.708 temperature=3.370 | | Etotal =76.236 grad(E)=0.439 E(BOND)=51.241 E(ANGL)=40.091 | | E(DIHE)=12.067 E(IMPR)=9.160 E(VDW )=24.426 E(ELEC)=66.687 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=4.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1223.069 E(kin)=8866.811 temperature=500.447 | | Etotal =-10089.880 grad(E)=35.627 E(BOND)=2763.888 E(ANGL)=2482.996 | | E(DIHE)=2942.629 E(IMPR)=244.656 E(VDW )=375.037 E(ELEC)=-18989.444 | | E(HARM)=0.000 E(CDIH)=21.397 E(NCS )=0.000 E(NOE )=68.961 | | 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 150 steps ----------------------- | E(kin)+E(total)=105.222 E(kin)=75.157 temperature=4.242 | | Etotal =131.099 grad(E)=0.458 E(BOND)=51.134 E(ANGL)=46.554 | | E(DIHE)=37.240 E(IMPR)=10.967 E(VDW )=33.361 E(ELEC)=83.399 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=6.609 | | 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 690753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1340.967 E(kin)=8854.919 temperature=499.775 | | Etotal =-10195.886 grad(E)=35.796 E(BOND)=2826.287 E(ANGL)=2425.811 | | E(DIHE)=2925.170 E(IMPR)=212.492 E(VDW )=399.072 E(ELEC)=-19066.657 | | E(HARM)=0.000 E(CDIH)=13.253 E(NCS )=0.000 E(NOE )=68.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1356.611 E(kin)=8857.223 temperature=499.906 | | Etotal =-10213.834 grad(E)=35.540 E(BOND)=2756.828 E(ANGL)=2412.466 | | E(DIHE)=2915.863 E(IMPR)=218.317 E(VDW )=379.955 E(ELEC)=-18989.797 | | E(HARM)=0.000 E(CDIH)=19.637 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)=22.423 E(kin)=36.423 temperature=2.056 | | Etotal =40.098 grad(E)=0.157 E(BOND)=38.720 E(ANGL)=35.166 | | E(DIHE)=10.046 E(IMPR)=4.233 E(VDW )=53.680 E(ELEC)=61.849 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=8.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1256.454 E(kin)=8864.414 temperature=500.311 | | Etotal =-10120.868 grad(E)=35.605 E(BOND)=2762.123 E(ANGL)=2465.364 | | E(DIHE)=2935.937 E(IMPR)=238.071 E(VDW )=376.267 E(ELEC)=-18989.532 | | E(HARM)=0.000 E(CDIH)=20.957 E(NCS )=0.000 E(NOE )=69.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.505 E(kin)=67.715 temperature=3.822 | | Etotal =127.174 grad(E)=0.406 E(BOND)=48.427 E(ANGL)=53.548 | | E(DIHE)=34.636 E(IMPR)=14.992 E(VDW )=39.492 E(ELEC)=78.568 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=7.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 velocity [A/ps] : 0.02234 0.05328 -0.02021 ang. mom. [amu A/ps] : 241644.15804 66117.24684-215103.54662 kin. ener. [Kcal/mol] : 1.33054 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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)=-1622.857 E(kin)=8479.409 temperature=478.582 | | Etotal =-10102.266 grad(E)=35.284 E(BOND)=2770.560 E(ANGL)=2490.162 | | E(DIHE)=2925.170 E(IMPR)=297.489 E(VDW )=399.072 E(ELEC)=-19066.657 | | E(HARM)=0.000 E(CDIH)=13.253 E(NCS )=0.000 E(NOE )=68.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2079.505 E(kin)=8403.703 temperature=474.309 | | Etotal =-10483.208 grad(E)=35.610 E(BOND)=2818.120 E(ANGL)=2325.237 | | E(DIHE)=2894.273 E(IMPR)=283.133 E(VDW )=423.378 E(ELEC)=-19307.869 | | E(HARM)=0.000 E(CDIH)=16.681 E(NCS )=0.000 E(NOE )=63.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1917.010 E(kin)=8472.616 temperature=478.198 | | Etotal =-10389.626 grad(E)=35.081 E(BOND)=2729.486 E(ANGL)=2370.047 | | E(DIHE)=2923.186 E(IMPR)=277.385 E(VDW )=317.264 E(ELEC)=-19088.670 | | E(HARM)=0.000 E(CDIH)=18.118 E(NCS )=0.000 E(NOE )=63.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.018 E(kin)=56.798 temperature=3.206 | | Etotal =126.773 grad(E)=0.367 E(BOND)=49.941 E(ANGL)=46.040 | | E(DIHE)=18.940 E(IMPR)=6.990 E(VDW )=54.523 E(ELEC)=69.025 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=4.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2244.328 E(kin)=8386.644 temperature=473.346 | | Etotal =-10630.972 grad(E)=35.059 E(BOND)=2710.221 E(ANGL)=2322.470 | | E(DIHE)=2894.730 E(IMPR)=267.988 E(VDW )=408.804 E(ELEC)=-19319.359 | | E(HARM)=0.000 E(CDIH)=21.209 E(NCS )=0.000 E(NOE )=62.966 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2232.003 E(kin)=8434.812 temperature=476.064 | | Etotal =-10666.814 grad(E)=34.808 E(BOND)=2703.076 E(ANGL)=2302.800 | | E(DIHE)=2894.055 E(IMPR)=263.940 E(VDW )=385.194 E(ELEC)=-19300.537 | | E(HARM)=0.000 E(CDIH)=20.259 E(NCS )=0.000 E(NOE )=64.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.413 E(kin)=51.984 temperature=2.934 | | Etotal =50.374 grad(E)=0.249 E(BOND)=33.978 E(ANGL)=37.057 | | E(DIHE)=9.186 E(IMPR)=7.024 E(VDW )=36.088 E(ELEC)=27.108 | | E(HARM)=0.000 E(CDIH)=6.251 E(NCS )=0.000 E(NOE )=5.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2074.506 E(kin)=8453.714 temperature=477.131 | | Etotal =-10528.220 grad(E)=34.945 E(BOND)=2716.281 E(ANGL)=2336.423 | | E(DIHE)=2908.620 E(IMPR)=270.663 E(VDW )=351.229 E(ELEC)=-19194.604 | | E(HARM)=0.000 E(CDIH)=19.188 E(NCS )=0.000 E(NOE )=63.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=190.293 E(kin)=57.632 temperature=3.253 | | Etotal =168.858 grad(E)=0.342 E(BOND)=44.707 E(ANGL)=53.638 | | E(DIHE)=20.825 E(IMPR)=9.710 E(VDW )=57.369 E(ELEC)=118.201 | | E(HARM)=0.000 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=4.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2263.248 E(kin)=8385.128 temperature=473.260 | | Etotal =-10648.376 grad(E)=34.768 E(BOND)=2656.114 E(ANGL)=2336.246 | | E(DIHE)=2900.364 E(IMPR)=273.470 E(VDW )=463.761 E(ELEC)=-19347.916 | | E(HARM)=0.000 E(CDIH)=10.841 E(NCS )=0.000 E(NOE )=58.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2298.148 E(kin)=8417.427 temperature=475.083 | | Etotal =-10715.576 grad(E)=34.739 E(BOND)=2696.039 E(ANGL)=2307.106 | | E(DIHE)=2896.299 E(IMPR)=268.607 E(VDW )=423.510 E(ELEC)=-19388.684 | | E(HARM)=0.000 E(CDIH)=18.226 E(NCS )=0.000 E(NOE )=63.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.936 E(kin)=45.956 temperature=2.594 | | Etotal =58.994 grad(E)=0.218 E(BOND)=37.334 E(ANGL)=33.734 | | E(DIHE)=10.451 E(IMPR)=8.996 E(VDW )=27.090 E(ELEC)=51.837 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=4.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2149.054 E(kin)=8441.618 temperature=476.449 | | Etotal =-10590.672 grad(E)=34.876 E(BOND)=2709.534 E(ANGL)=2326.651 | | E(DIHE)=2904.513 E(IMPR)=269.977 E(VDW )=375.323 E(ELEC)=-19259.297 | | E(HARM)=0.000 E(CDIH)=18.868 E(NCS )=0.000 E(NOE )=63.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=189.394 E(kin)=56.665 temperature=3.198 | | Etotal =167.240 grad(E)=0.321 E(BOND)=43.452 E(ANGL)=49.883 | | E(DIHE)=18.954 E(IMPR)=9.528 E(VDW )=59.998 E(ELEC)=136.310 | | E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=4.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2357.987 E(kin)=8397.183 temperature=473.941 | | Etotal =-10755.170 grad(E)=34.655 E(BOND)=2655.987 E(ANGL)=2259.637 | | E(DIHE)=2929.774 E(IMPR)=274.422 E(VDW )=403.589 E(ELEC)=-19384.543 | | E(HARM)=0.000 E(CDIH)=20.594 E(NCS )=0.000 E(NOE )=85.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2315.269 E(kin)=8428.425 temperature=475.704 | | Etotal =-10743.694 grad(E)=34.707 E(BOND)=2685.122 E(ANGL)=2300.804 | | E(DIHE)=2911.500 E(IMPR)=265.620 E(VDW )=454.862 E(ELEC)=-19448.749 | | E(HARM)=0.000 E(CDIH)=18.719 E(NCS )=0.000 E(NOE )=68.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.620 E(kin)=41.796 temperature=2.359 | | Etotal =64.636 grad(E)=0.286 E(BOND)=41.144 E(ANGL)=38.713 | | E(DIHE)=13.707 E(IMPR)=7.707 E(VDW )=32.411 E(ELEC)=53.683 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=7.281 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2190.607 E(kin)=8438.320 temperature=476.262 | | Etotal =-10628.928 grad(E)=34.834 E(BOND)=2703.431 E(ANGL)=2320.189 | | E(DIHE)=2906.260 E(IMPR)=268.888 E(VDW )=395.208 E(ELEC)=-19306.660 | | E(HARM)=0.000 E(CDIH)=18.830 E(NCS )=0.000 E(NOE )=64.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=180.966 E(kin)=53.643 temperature=3.028 | | Etotal =162.517 grad(E)=0.321 E(BOND)=44.170 E(ANGL)=48.643 | | E(DIHE)=18.044 E(IMPR)=9.300 E(VDW )=64.410 E(ELEC)=146.238 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=5.925 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 velocity [A/ps] : -0.03610 0.00580 -0.03555 ang. mom. [amu A/ps] :-248518.67465 432149.88889 206764.45266 kin. ener. [Kcal/mol] : 0.92380 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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)=-2683.296 E(kin)=7949.327 temperature=448.663 | | Etotal =-10632.623 grad(E)=34.271 E(BOND)=2608.613 E(ANGL)=2319.789 | | E(DIHE)=2929.774 E(IMPR)=384.191 E(VDW )=403.589 E(ELEC)=-19384.543 | | E(HARM)=0.000 E(CDIH)=20.594 E(NCS )=0.000 E(NOE )=85.370 | | 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 695131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3096.744 E(kin)=7955.827 temperature=449.030 | | Etotal =-11052.571 grad(E)=33.697 E(BOND)=2646.239 E(ANGL)=2226.589 | | E(DIHE)=2890.341 E(IMPR)=297.453 E(VDW )=387.138 E(ELEC)=-19586.202 | | E(HARM)=0.000 E(CDIH)=17.021 E(NCS )=0.000 E(NOE )=68.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2941.993 E(kin)=8023.522 temperature=452.851 | | Etotal =-10965.515 grad(E)=33.804 E(BOND)=2617.104 E(ANGL)=2207.867 | | E(DIHE)=2904.024 E(IMPR)=304.494 E(VDW )=398.045 E(ELEC)=-19482.528 | | E(HARM)=0.000 E(CDIH)=18.445 E(NCS )=0.000 E(NOE )=67.033 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.287 E(kin)=55.711 temperature=3.144 | | Etotal =106.211 grad(E)=0.243 E(BOND)=39.878 E(ANGL)=36.764 | | E(DIHE)=15.439 E(IMPR)=21.831 E(VDW )=13.304 E(ELEC)=46.749 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=6.188 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 695431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3184.289 E(kin)=7926.925 temperature=447.399 | | Etotal =-11111.214 grad(E)=33.945 E(BOND)=2624.796 E(ANGL)=2209.734 | | E(DIHE)=2893.856 E(IMPR)=292.653 E(VDW )=529.122 E(ELEC)=-19763.074 | | E(HARM)=0.000 E(CDIH)=27.902 E(NCS )=0.000 E(NOE )=73.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3137.552 E(kin)=7983.858 temperature=450.612 | | Etotal =-11121.410 grad(E)=33.613 E(BOND)=2604.448 E(ANGL)=2179.912 | | E(DIHE)=2893.235 E(IMPR)=278.594 E(VDW )=508.921 E(ELEC)=-19681.140 | | E(HARM)=0.000 E(CDIH)=20.088 E(NCS )=0.000 E(NOE )=74.531 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.040 E(kin)=39.969 temperature=2.256 | | Etotal =45.221 grad(E)=0.172 E(BOND)=37.935 E(ANGL)=32.309 | | E(DIHE)=8.432 E(IMPR)=9.265 E(VDW )=62.369 E(ELEC)=63.445 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=10.543 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3039.772 E(kin)=8003.690 temperature=451.732 | | Etotal =-11043.463 grad(E)=33.708 E(BOND)=2610.776 E(ANGL)=2193.890 | | E(DIHE)=2898.629 E(IMPR)=291.544 E(VDW )=453.483 E(ELEC)=-19581.834 | | E(HARM)=0.000 E(CDIH)=19.266 E(NCS )=0.000 E(NOE )=70.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.922 E(kin)=52.382 temperature=2.956 | | Etotal =112.866 grad(E)=0.231 E(BOND)=39.430 E(ANGL)=37.324 | | E(DIHE)=13.558 E(IMPR)=21.188 E(VDW )=71.462 E(ELEC)=113.873 | | E(HARM)=0.000 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=9.422 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 695059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3205.779 E(kin)=8017.634 temperature=452.519 | | Etotal =-11223.413 grad(E)=33.700 E(BOND)=2597.794 E(ANGL)=2146.706 | | E(DIHE)=2874.929 E(IMPR)=277.213 E(VDW )=414.059 E(ELEC)=-19618.040 | | E(HARM)=0.000 E(CDIH)=17.434 E(NCS )=0.000 E(NOE )=66.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3184.575 E(kin)=7978.506 temperature=450.310 | | Etotal =-11163.081 grad(E)=33.604 E(BOND)=2589.856 E(ANGL)=2180.494 | | E(DIHE)=2887.898 E(IMPR)=275.449 E(VDW )=475.201 E(ELEC)=-19655.626 | | E(HARM)=0.000 E(CDIH)=17.144 E(NCS )=0.000 E(NOE )=66.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.939 E(kin)=44.833 temperature=2.530 | | Etotal =49.646 grad(E)=0.258 E(BOND)=40.713 E(ANGL)=41.746 | | E(DIHE)=7.314 E(IMPR)=8.503 E(VDW )=36.187 E(ELEC)=46.909 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=7.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3088.040 E(kin)=7995.296 temperature=451.258 | | Etotal =-11083.335 grad(E)=33.673 E(BOND)=2603.803 E(ANGL)=2189.424 | | E(DIHE)=2895.052 E(IMPR)=286.179 E(VDW )=460.723 E(ELEC)=-19606.431 | | E(HARM)=0.000 E(CDIH)=18.559 E(NCS )=0.000 E(NOE )=69.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.040 E(kin)=51.383 temperature=2.900 | | Etotal =111.775 grad(E)=0.245 E(BOND)=41.064 E(ANGL)=39.364 | | E(DIHE)=12.883 E(IMPR)=19.518 E(VDW )=62.816 E(ELEC)=102.899 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=8.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3331.680 E(kin)=8040.782 temperature=453.825 | | Etotal =-11372.462 grad(E)=33.078 E(BOND)=2579.117 E(ANGL)=2151.795 | | E(DIHE)=2885.972 E(IMPR)=275.844 E(VDW )=471.460 E(ELEC)=-19827.258 | | E(HARM)=0.000 E(CDIH)=13.355 E(NCS )=0.000 E(NOE )=77.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3283.091 E(kin)=7986.406 temperature=450.756 | | Etotal =-11269.498 grad(E)=33.453 E(BOND)=2577.040 E(ANGL)=2166.812 | | E(DIHE)=2886.788 E(IMPR)=288.369 E(VDW )=422.576 E(ELEC)=-19692.410 | | E(HARM)=0.000 E(CDIH)=15.781 E(NCS )=0.000 E(NOE )=65.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.334 E(kin)=42.251 temperature=2.385 | | Etotal =49.206 grad(E)=0.283 E(BOND)=39.153 E(ANGL)=29.919 | | E(DIHE)=7.968 E(IMPR)=10.601 E(VDW )=50.309 E(ELEC)=87.394 | | E(HARM)=0.000 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=7.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3136.803 E(kin)=7993.073 temperature=451.133 | | Etotal =-11129.876 grad(E)=33.618 E(BOND)=2597.112 E(ANGL)=2183.771 | | E(DIHE)=2892.986 E(IMPR)=286.726 E(VDW )=451.186 E(ELEC)=-19627.926 | | E(HARM)=0.000 E(CDIH)=17.864 E(NCS )=0.000 E(NOE )=68.403 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.057 E(kin)=49.409 temperature=2.789 | | Etotal =128.350 grad(E)=0.273 E(BOND)=42.216 E(ANGL)=38.494 | | E(DIHE)=12.376 E(IMPR)=17.740 E(VDW )=62.169 E(ELEC)=106.003 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=8.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 velocity [A/ps] : 0.03189 0.03124 0.03598 ang. mom. [amu A/ps] : 26375.13518 -11670.06786-187555.57228 kin. ener. [Kcal/mol] : 1.16771 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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)=-3696.749 E(kin)=7553.086 temperature=426.299 | | Etotal =-11249.835 grad(E)=32.734 E(BOND)=2533.068 E(ANGL)=2210.133 | | E(DIHE)=2885.972 E(IMPR)=386.182 E(VDW )=471.460 E(ELEC)=-19827.258 | | E(HARM)=0.000 E(CDIH)=13.355 E(NCS )=0.000 E(NOE )=77.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4008.039 E(kin)=7544.469 temperature=425.813 | | Etotal =-11552.508 grad(E)=32.674 E(BOND)=2471.273 E(ANGL)=2138.205 | | E(DIHE)=2878.075 E(IMPR)=316.841 E(VDW )=448.939 E(ELEC)=-19883.254 | | E(HARM)=0.000 E(CDIH)=20.002 E(NCS )=0.000 E(NOE )=57.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3928.557 E(kin)=7568.683 temperature=427.180 | | Etotal =-11497.240 grad(E)=32.638 E(BOND)=2475.096 E(ANGL)=2128.443 | | E(DIHE)=2879.349 E(IMPR)=329.102 E(VDW )=429.975 E(ELEC)=-19820.638 | | E(HARM)=0.000 E(CDIH)=15.891 E(NCS )=0.000 E(NOE )=65.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.078 E(kin)=54.101 temperature=3.053 | | Etotal =83.268 grad(E)=0.351 E(BOND)=34.025 E(ANGL)=43.060 | | E(DIHE)=5.440 E(IMPR)=20.718 E(VDW )=38.432 E(ELEC)=50.750 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=6.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3991.376 E(kin)=7446.870 temperature=420.305 | | Etotal =-11438.245 grad(E)=33.228 E(BOND)=2514.489 E(ANGL)=2160.403 | | E(DIHE)=2881.753 E(IMPR)=321.975 E(VDW )=444.296 E(ELEC)=-19841.582 | | E(HARM)=0.000 E(CDIH)=13.872 E(NCS )=0.000 E(NOE )=66.548 | | 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)=-4008.406 E(kin)=7527.753 temperature=424.870 | | Etotal =-11536.159 grad(E)=32.531 E(BOND)=2461.549 E(ANGL)=2107.330 | | E(DIHE)=2888.009 E(IMPR)=303.953 E(VDW )=471.788 E(ELEC)=-19853.613 | | E(HARM)=0.000 E(CDIH)=17.199 E(NCS )=0.000 E(NOE )=67.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.253 E(kin)=46.650 temperature=2.633 | | Etotal =53.193 grad(E)=0.381 E(BOND)=52.499 E(ANGL)=44.187 | | E(DIHE)=12.298 E(IMPR)=14.853 E(VDW )=37.845 E(ELEC)=45.694 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=8.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3968.481 E(kin)=7548.218 temperature=426.025 | | Etotal =-11516.699 grad(E)=32.584 E(BOND)=2468.323 E(ANGL)=2117.887 | | E(DIHE)=2883.679 E(IMPR)=316.528 E(VDW )=450.882 E(ELEC)=-19837.125 | | E(HARM)=0.000 E(CDIH)=16.545 E(NCS )=0.000 E(NOE )=66.584 | | 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 100 steps ----------------------- | E(kin)+E(total)=83.844 E(kin)=54.501 temperature=3.076 | | Etotal =72.527 grad(E)=0.370 E(BOND)=44.753 E(ANGL)=44.886 | | E(DIHE)=10.448 E(IMPR)=21.979 E(VDW )=43.494 E(ELEC)=51.025 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=8.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4056.723 E(kin)=7581.134 temperature=427.882 | | Etotal =-11637.857 grad(E)=32.549 E(BOND)=2456.905 E(ANGL)=2094.854 | | E(DIHE)=2894.431 E(IMPR)=308.334 E(VDW )=430.766 E(ELEC)=-19894.746 | | E(HARM)=0.000 E(CDIH)=10.662 E(NCS )=0.000 E(NOE )=60.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4071.662 E(kin)=7540.106 temperature=425.567 | | Etotal =-11611.769 grad(E)=32.474 E(BOND)=2460.389 E(ANGL)=2100.383 | | E(DIHE)=2881.442 E(IMPR)=304.720 E(VDW )=411.054 E(ELEC)=-19857.019 | | E(HARM)=0.000 E(CDIH)=15.102 E(NCS )=0.000 E(NOE )=72.160 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.860 E(kin)=62.447 temperature=3.525 | | Etotal =61.189 grad(E)=0.449 E(BOND)=53.260 E(ANGL)=45.482 | | E(DIHE)=9.965 E(IMPR)=10.315 E(VDW )=34.788 E(ELEC)=43.943 | | E(HARM)=0.000 E(CDIH)=4.751 E(NCS )=0.000 E(NOE )=6.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4002.875 E(kin)=7545.514 temperature=425.872 | | Etotal =-11548.389 grad(E)=32.548 E(BOND)=2465.678 E(ANGL)=2112.052 | | E(DIHE)=2882.933 E(IMPR)=312.592 E(VDW )=437.606 E(ELEC)=-19843.757 | | E(HARM)=0.000 E(CDIH)=16.064 E(NCS )=0.000 E(NOE )=68.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=85.295 E(kin)=57.400 temperature=3.240 | | Etotal =82.239 grad(E)=0.402 E(BOND)=47.903 E(ANGL)=45.834 | | E(DIHE)=10.344 E(IMPR)=19.710 E(VDW )=44.911 E(ELEC)=49.672 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=7.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4088.664 E(kin)=7563.331 temperature=426.878 | | Etotal =-11651.995 grad(E)=32.523 E(BOND)=2473.396 E(ANGL)=2040.492 | | E(DIHE)=2886.556 E(IMPR)=304.849 E(VDW )=461.822 E(ELEC)=-19923.445 | | E(HARM)=0.000 E(CDIH)=18.859 E(NCS )=0.000 E(NOE )=85.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4099.033 E(kin)=7534.650 temperature=425.259 | | Etotal =-11633.683 grad(E)=32.442 E(BOND)=2459.902 E(ANGL)=2083.714 | | E(DIHE)=2890.722 E(IMPR)=299.521 E(VDW )=472.376 E(ELEC)=-19920.755 | | E(HARM)=0.000 E(CDIH)=15.140 E(NCS )=0.000 E(NOE )=65.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.122 E(kin)=57.171 temperature=3.227 | | Etotal =62.049 grad(E)=0.411 E(BOND)=53.412 E(ANGL)=46.707 | | E(DIHE)=7.986 E(IMPR)=6.966 E(VDW )=33.272 E(ELEC)=39.744 | | E(HARM)=0.000 E(CDIH)=4.045 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4026.915 E(kin)=7542.798 temperature=425.719 | | Etotal =-11569.712 grad(E)=32.521 E(BOND)=2464.234 E(ANGL)=2104.968 | | E(DIHE)=2884.881 E(IMPR)=309.324 E(VDW )=446.298 E(ELEC)=-19863.006 | | E(HARM)=0.000 E(CDIH)=15.833 E(NCS )=0.000 E(NOE )=67.756 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=85.872 E(kin)=57.535 temperature=3.247 | | Etotal =86.018 grad(E)=0.406 E(BOND)=49.402 E(ANGL)=47.661 | | E(DIHE)=10.371 E(IMPR)=18.318 E(VDW )=44.902 E(ELEC)=57.940 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=7.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 velocity [A/ps] : 0.00137 -0.02840 -0.02066 ang. mom. [amu A/ps] : 32126.76021-134099.16642 140284.42895 kin. ener. [Kcal/mol] : 0.43883 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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)=-4491.889 E(kin)=7023.901 temperature=396.432 | | Etotal =-11515.790 grad(E)=32.289 E(BOND)=2430.474 E(ANGL)=2097.678 | | E(DIHE)=2886.556 E(IMPR)=426.789 E(VDW )=461.822 E(ELEC)=-19923.445 | | E(HARM)=0.000 E(CDIH)=18.859 E(NCS )=0.000 E(NOE )=85.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5031.505 E(kin)=7089.152 temperature=400.115 | | Etotal =-12120.658 grad(E)=31.091 E(BOND)=2348.444 E(ANGL)=1918.394 | | E(DIHE)=2886.497 E(IMPR)=348.341 E(VDW )=476.064 E(ELEC)=-20183.909 | | E(HARM)=0.000 E(CDIH)=22.708 E(NCS )=0.000 E(NOE )=62.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4817.465 E(kin)=7153.371 temperature=403.739 | | Etotal =-11970.836 grad(E)=31.534 E(BOND)=2372.325 E(ANGL)=1965.013 | | E(DIHE)=2879.955 E(IMPR)=352.263 E(VDW )=482.407 E(ELEC)=-20104.825 | | E(HARM)=0.000 E(CDIH)=15.922 E(NCS )=0.000 E(NOE )=66.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.172 E(kin)=55.319 temperature=3.122 | | Etotal =151.508 grad(E)=0.326 E(BOND)=42.871 E(ANGL)=44.162 | | E(DIHE)=10.508 E(IMPR)=25.023 E(VDW )=16.961 E(ELEC)=69.221 | | E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=6.616 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 701362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5152.662 E(kin)=7106.314 temperature=401.083 | | Etotal =-12258.976 grad(E)=31.407 E(BOND)=2343.316 E(ANGL)=1918.886 | | E(DIHE)=2875.247 E(IMPR)=332.165 E(VDW )=576.017 E(ELEC)=-20401.063 | | E(HARM)=0.000 E(CDIH)=18.148 E(NCS )=0.000 E(NOE )=78.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5133.429 E(kin)=7103.645 temperature=400.933 | | Etotal =-12237.074 grad(E)=31.211 E(BOND)=2340.037 E(ANGL)=1920.134 | | E(DIHE)=2871.157 E(IMPR)=323.995 E(VDW )=535.907 E(ELEC)=-20311.128 | | E(HARM)=0.000 E(CDIH)=14.883 E(NCS )=0.000 E(NOE )=67.941 | | 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 50 steps ----------------------- | E(kin)+E(total)=50.380 E(kin)=35.562 temperature=2.007 | | Etotal =46.129 grad(E)=0.142 E(BOND)=31.343 E(ANGL)=21.974 | | E(DIHE)=7.516 E(IMPR)=13.408 E(VDW )=28.764 E(ELEC)=71.144 | | E(HARM)=0.000 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=4.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4975.447 E(kin)=7128.508 temperature=402.336 | | Etotal =-12103.955 grad(E)=31.373 E(BOND)=2356.181 E(ANGL)=1942.574 | | E(DIHE)=2875.556 E(IMPR)=338.129 E(VDW )=509.157 E(ELEC)=-20207.977 | | E(HARM)=0.000 E(CDIH)=15.403 E(NCS )=0.000 E(NOE )=67.023 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=202.606 E(kin)=52.731 temperature=2.976 | | Etotal =173.960 grad(E)=0.299 E(BOND)=40.875 E(ANGL)=41.474 | | E(DIHE)=10.139 E(IMPR)=24.551 E(VDW )=35.680 E(ELEC)=124.767 | | E(HARM)=0.000 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=5.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5263.638 E(kin)=7127.159 temperature=402.260 | | Etotal =-12390.797 grad(E)=31.178 E(BOND)=2309.155 E(ANGL)=1953.573 | | E(DIHE)=2866.229 E(IMPR)=313.909 E(VDW )=642.123 E(ELEC)=-20558.712 | | E(HARM)=0.000 E(CDIH)=17.688 E(NCS )=0.000 E(NOE )=65.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5243.630 E(kin)=7101.925 temperature=400.836 | | Etotal =-12345.555 grad(E)=31.051 E(BOND)=2326.683 E(ANGL)=1920.328 | | E(DIHE)=2877.880 E(IMPR)=313.981 E(VDW )=601.053 E(ELEC)=-20472.561 | | E(HARM)=0.000 E(CDIH)=15.590 E(NCS )=0.000 E(NOE )=71.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.119 E(kin)=38.321 temperature=2.163 | | Etotal =35.141 grad(E)=0.175 E(BOND)=28.228 E(ANGL)=33.505 | | E(DIHE)=13.571 E(IMPR)=9.970 E(VDW )=19.211 E(ELEC)=38.376 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=6.437 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5064.841 E(kin)=7119.647 temperature=401.836 | | Etotal =-12184.488 grad(E)=31.266 E(BOND)=2346.348 E(ANGL)=1935.159 | | E(DIHE)=2876.331 E(IMPR)=330.079 E(VDW )=539.789 E(ELEC)=-20296.172 | | E(HARM)=0.000 E(CDIH)=15.465 E(NCS )=0.000 E(NOE )=68.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=208.792 E(kin)=50.003 temperature=2.822 | | Etotal =183.187 grad(E)=0.305 E(BOND)=39.659 E(ANGL)=40.384 | | E(DIHE)=11.451 E(IMPR)=23.760 E(VDW )=53.370 E(ELEC)=162.559 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=6.455 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 706315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5362.392 E(kin)=7053.191 temperature=398.085 | | Etotal =-12415.583 grad(E)=31.196 E(BOND)=2339.113 E(ANGL)=1946.004 | | E(DIHE)=2845.069 E(IMPR)=318.867 E(VDW )=575.870 E(ELEC)=-20520.909 | | E(HARM)=0.000 E(CDIH)=9.929 E(NCS )=0.000 E(NOE )=70.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5318.075 E(kin)=7096.879 temperature=400.551 | | Etotal =-12414.954 grad(E)=30.993 E(BOND)=2324.884 E(ANGL)=1931.118 | | E(DIHE)=2858.010 E(IMPR)=314.467 E(VDW )=627.327 E(ELEC)=-20549.772 | | E(HARM)=0.000 E(CDIH)=15.426 E(NCS )=0.000 E(NOE )=63.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.366 E(kin)=34.328 temperature=1.937 | | Etotal =40.761 grad(E)=0.181 E(BOND)=32.495 E(ANGL)=33.464 | | E(DIHE)=6.471 E(IMPR)=12.001 E(VDW )=44.098 E(ELEC)=36.487 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=7.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5128.150 E(kin)=7113.955 temperature=401.515 | | Etotal =-12242.105 grad(E)=31.197 E(BOND)=2340.982 E(ANGL)=1934.148 | | E(DIHE)=2871.750 E(IMPR)=326.176 E(VDW )=561.674 E(ELEC)=-20359.572 | | E(HARM)=0.000 E(CDIH)=15.455 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 200 steps ----------------------- | E(kin)+E(total)=211.820 E(kin)=47.613 temperature=2.687 | | Etotal =188.527 grad(E)=0.303 E(BOND)=39.115 E(ANGL)=38.810 | | E(DIHE)=13.106 E(IMPR)=22.475 E(VDW )=63.712 E(ELEC)=179.473 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=7.086 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 velocity [A/ps] : -0.01643 -0.00207 -0.00658 ang. mom. [amu A/ps] :-136372.58641 -55672.08548 -19503.64045 kin. ener. [Kcal/mol] : 0.11274 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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)=-5597.822 E(kin)=6675.178 temperature=376.750 | | Etotal =-12273.000 grad(E)=31.012 E(BOND)=2298.216 E(ANGL)=2001.938 | | E(DIHE)=2845.069 E(IMPR)=446.414 E(VDW )=575.870 E(ELEC)=-20520.909 | | E(HARM)=0.000 E(CDIH)=9.929 E(NCS )=0.000 E(NOE )=70.473 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 709016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6161.077 E(kin)=6711.844 temperature=378.819 | | Etotal =-12872.921 grad(E)=30.319 E(BOND)=2207.708 E(ANGL)=1881.342 | | E(DIHE)=2858.967 E(IMPR)=300.675 E(VDW )=670.246 E(ELEC)=-20864.890 | | E(HARM)=0.000 E(CDIH)=13.314 E(NCS )=0.000 E(NOE )=59.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5921.767 E(kin)=6714.212 temperature=378.953 | | Etotal =-12635.978 grad(E)=30.415 E(BOND)=2250.832 E(ANGL)=1870.921 | | E(DIHE)=2864.927 E(IMPR)=337.740 E(VDW )=621.889 E(ELEC)=-20661.048 | | E(HARM)=0.000 E(CDIH)=13.978 E(NCS )=0.000 E(NOE )=64.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=168.607 E(kin)=36.370 temperature=2.053 | | Etotal =154.821 grad(E)=0.289 E(BOND)=33.579 E(ANGL)=43.604 | | E(DIHE)=12.444 E(IMPR)=28.429 E(VDW )=22.866 E(ELEC)=108.467 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=7.048 | | 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 709978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6292.761 E(kin)=6652.521 temperature=375.471 | | Etotal =-12945.282 grad(E)=30.010 E(BOND)=2168.594 E(ANGL)=1874.681 | | E(DIHE)=2858.220 E(IMPR)=332.401 E(VDW )=645.319 E(ELEC)=-20901.243 | | E(HARM)=0.000 E(CDIH)=7.462 E(NCS )=0.000 E(NOE )=69.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6245.635 E(kin)=6658.977 temperature=375.836 | | Etotal =-12904.612 grad(E)=30.042 E(BOND)=2207.175 E(ANGL)=1792.780 | | E(DIHE)=2862.421 E(IMPR)=321.278 E(VDW )=649.198 E(ELEC)=-20814.001 | | E(HARM)=0.000 E(CDIH)=12.687 E(NCS )=0.000 E(NOE )=63.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.294 E(kin)=48.063 temperature=2.713 | | Etotal =50.424 grad(E)=0.322 E(BOND)=40.980 E(ANGL)=29.914 | | E(DIHE)=6.734 E(IMPR)=9.502 E(VDW )=25.087 E(ELEC)=42.957 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=4.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6083.701 E(kin)=6686.594 temperature=377.394 | | Etotal =-12770.295 grad(E)=30.228 E(BOND)=2229.004 E(ANGL)=1831.851 | | E(DIHE)=2863.674 E(IMPR)=329.509 E(VDW )=635.544 E(ELEC)=-20737.524 | | E(HARM)=0.000 E(CDIH)=13.332 E(NCS )=0.000 E(NOE )=64.315 | | 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 100 steps ----------------------- | E(kin)+E(total)=201.947 E(kin)=50.785 temperature=2.866 | | Etotal =176.910 grad(E)=0.358 E(BOND)=43.358 E(ANGL)=54.079 | | E(DIHE)=10.083 E(IMPR)=22.737 E(VDW )=27.614 E(ELEC)=112.489 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=5.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6378.213 E(kin)=6670.112 temperature=376.464 | | Etotal =-13048.326 grad(E)=29.822 E(BOND)=2141.979 E(ANGL)=1782.053 | | E(DIHE)=2877.504 E(IMPR)=322.960 E(VDW )=620.650 E(ELEC)=-20878.038 | | E(HARM)=0.000 E(CDIH)=18.250 E(NCS )=0.000 E(NOE )=66.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6339.432 E(kin)=6654.946 temperature=375.608 | | Etotal =-12994.377 grad(E)=29.977 E(BOND)=2197.064 E(ANGL)=1786.968 | | E(DIHE)=2873.211 E(IMPR)=321.302 E(VDW )=624.781 E(ELEC)=-20878.236 | | E(HARM)=0.000 E(CDIH)=15.151 E(NCS )=0.000 E(NOE )=65.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.162 E(kin)=33.087 temperature=1.867 | | Etotal =37.271 grad(E)=0.200 E(BOND)=30.277 E(ANGL)=35.713 | | E(DIHE)=6.006 E(IMPR)=12.100 E(VDW )=16.668 E(ELEC)=30.121 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=4.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6168.944 E(kin)=6676.045 temperature=376.799 | | Etotal =-12844.989 grad(E)=30.145 E(BOND)=2218.357 E(ANGL)=1816.890 | | E(DIHE)=2866.853 E(IMPR)=326.774 E(VDW )=631.956 E(ELEC)=-20784.428 | | E(HARM)=0.000 E(CDIH)=13.939 E(NCS )=0.000 E(NOE )=64.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=204.589 E(kin)=48.030 temperature=2.711 | | Etotal =180.239 grad(E)=0.336 E(BOND)=42.256 E(ANGL)=53.127 | | E(DIHE)=10.001 E(IMPR)=20.210 E(VDW )=25.034 E(ELEC)=114.622 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=5.513 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 712598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6424.247 E(kin)=6629.094 temperature=374.149 | | Etotal =-13053.341 grad(E)=29.777 E(BOND)=2159.725 E(ANGL)=1773.024 | | E(DIHE)=2863.205 E(IMPR)=334.705 E(VDW )=644.563 E(ELEC)=-20923.579 | | E(HARM)=0.000 E(CDIH)=12.405 E(NCS )=0.000 E(NOE )=82.610 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6404.780 E(kin)=6648.420 temperature=375.240 | | Etotal =-13053.199 grad(E)=29.933 E(BOND)=2202.963 E(ANGL)=1795.904 | | E(DIHE)=2866.977 E(IMPR)=319.278 E(VDW )=646.185 E(ELEC)=-20968.023 | | E(HARM)=0.000 E(CDIH)=12.894 E(NCS )=0.000 E(NOE )=70.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.845 E(kin)=37.845 temperature=2.136 | | Etotal =42.909 grad(E)=0.236 E(BOND)=30.697 E(ANGL)=25.460 | | E(DIHE)=6.498 E(IMPR)=11.423 E(VDW )=14.186 E(ELEC)=40.543 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=6.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6227.903 E(kin)=6669.139 temperature=376.409 | | Etotal =-12897.042 grad(E)=30.092 E(BOND)=2214.509 E(ANGL)=1811.643 | | E(DIHE)=2866.884 E(IMPR)=324.900 E(VDW )=635.513 E(ELEC)=-20830.327 | | E(HARM)=0.000 E(CDIH)=13.678 E(NCS )=0.000 E(NOE )=66.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=204.849 E(kin)=47.237 temperature=2.666 | | Etotal =181.530 grad(E)=0.327 E(BOND)=40.239 E(ANGL)=48.595 | | E(DIHE)=9.250 E(IMPR)=18.694 E(VDW )=23.628 E(ELEC)=128.781 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=6.210 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 velocity [A/ps] : -0.00357 0.04425 0.03080 ang. mom. [amu A/ps] : 144160.52258 57913.32399 28630.88272 kin. ener. [Kcal/mol] : 1.03692 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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)=-6782.603 E(kin)=6122.502 temperature=345.557 | | Etotal =-12905.105 grad(E)=29.716 E(BOND)=2123.502 E(ANGL)=1823.602 | | E(DIHE)=2863.205 E(IMPR)=468.587 E(VDW )=644.563 E(ELEC)=-20923.579 | | E(HARM)=0.000 E(CDIH)=12.405 E(NCS )=0.000 E(NOE )=82.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7146.529 E(kin)=6220.743 temperature=351.101 | | Etotal =-13367.271 grad(E)=29.635 E(BOND)=2165.445 E(ANGL)=1768.518 | | E(DIHE)=2882.415 E(IMPR)=316.064 E(VDW )=670.790 E(ELEC)=-21244.543 | | E(HARM)=0.000 E(CDIH)=22.231 E(NCS )=0.000 E(NOE )=51.809 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6977.265 E(kin)=6248.262 temperature=352.655 | | Etotal =-13225.527 grad(E)=29.502 E(BOND)=2164.327 E(ANGL)=1780.813 | | E(DIHE)=2881.929 E(IMPR)=332.280 E(VDW )=600.755 E(ELEC)=-21061.446 | | E(HARM)=0.000 E(CDIH)=14.291 E(NCS )=0.000 E(NOE )=61.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.585 E(kin)=46.157 temperature=2.605 | | Etotal =140.249 grad(E)=0.266 E(BOND)=49.648 E(ANGL)=35.483 | | E(DIHE)=6.133 E(IMPR)=25.103 E(VDW )=36.412 E(ELEC)=119.338 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=8.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7452.283 E(kin)=6213.352 temperature=350.684 | | Etotal =-13665.634 grad(E)=29.147 E(BOND)=2170.800 E(ANGL)=1707.464 | | E(DIHE)=2865.502 E(IMPR)=316.830 E(VDW )=766.156 E(ELEC)=-21576.589 | | E(HARM)=0.000 E(CDIH)=10.640 E(NCS )=0.000 E(NOE )=73.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7323.091 E(kin)=6238.822 temperature=352.122 | | Etotal =-13561.913 grad(E)=29.110 E(BOND)=2126.881 E(ANGL)=1712.594 | | E(DIHE)=2868.729 E(IMPR)=319.963 E(VDW )=742.366 E(ELEC)=-21415.742 | | E(HARM)=0.000 E(CDIH)=14.959 E(NCS )=0.000 E(NOE )=68.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.906 E(kin)=33.276 temperature=1.878 | | Etotal =77.072 grad(E)=0.201 E(BOND)=48.615 E(ANGL)=26.317 | | E(DIHE)=7.545 E(IMPR)=11.986 E(VDW )=27.366 E(ELEC)=109.969 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=6.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7150.178 E(kin)=6243.542 temperature=352.388 | | Etotal =-13393.720 grad(E)=29.306 E(BOND)=2145.604 E(ANGL)=1746.703 | | E(DIHE)=2875.329 E(IMPR)=326.121 E(VDW )=671.560 E(ELEC)=-21238.594 | | E(HARM)=0.000 E(CDIH)=14.625 E(NCS )=0.000 E(NOE )=64.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=207.834 E(kin)=40.511 temperature=2.286 | | Etotal =202.716 grad(E)=0.307 E(BOND)=52.581 E(ANGL)=46.252 | | E(DIHE)=9.531 E(IMPR)=20.612 E(VDW )=77.787 E(ELEC)=211.066 | | E(HARM)=0.000 E(CDIH)=4.221 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 | ------------------------------------------------------------------------------- NBONDS: found 717208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7529.098 E(kin)=6222.318 temperature=351.190 | | Etotal =-13751.416 grad(E)=28.773 E(BOND)=2152.252 E(ANGL)=1691.087 | | E(DIHE)=2866.116 E(IMPR)=330.321 E(VDW )=750.152 E(ELEC)=-21617.412 | | E(HARM)=0.000 E(CDIH)=15.330 E(NCS )=0.000 E(NOE )=60.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7502.183 E(kin)=6210.093 temperature=350.500 | | Etotal =-13712.275 grad(E)=28.880 E(BOND)=2108.668 E(ANGL)=1698.619 | | E(DIHE)=2865.563 E(IMPR)=320.425 E(VDW )=735.106 E(ELEC)=-21514.979 | | E(HARM)=0.000 E(CDIH)=12.372 E(NCS )=0.000 E(NOE )=61.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.408 E(kin)=25.842 temperature=1.459 | | Etotal =26.380 grad(E)=0.144 E(BOND)=39.336 E(ANGL)=26.641 | | E(DIHE)=7.016 E(IMPR)=10.210 E(VDW )=30.420 E(ELEC)=54.894 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=4.174 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7267.513 E(kin)=6232.392 temperature=351.759 | | Etotal =-13499.905 grad(E)=29.164 E(BOND)=2133.292 E(ANGL)=1730.675 | | E(DIHE)=2872.074 E(IMPR)=324.223 E(VDW )=692.742 E(ELEC)=-21330.723 | | E(HARM)=0.000 E(CDIH)=13.874 E(NCS )=0.000 E(NOE )=63.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=237.510 E(kin)=39.564 temperature=2.233 | | Etotal =224.006 grad(E)=0.332 E(BOND)=51.596 E(ANGL)=46.654 | | E(DIHE)=9.908 E(IMPR)=18.033 E(VDW )=72.385 E(ELEC)=218.355 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=7.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7484.967 E(kin)=6202.115 temperature=350.050 | | Etotal =-13687.082 grad(E)=28.599 E(BOND)=2193.851 E(ANGL)=1706.084 | | E(DIHE)=2858.188 E(IMPR)=332.697 E(VDW )=762.286 E(ELEC)=-21613.187 | | E(HARM)=0.000 E(CDIH)=6.799 E(NCS )=0.000 E(NOE )=66.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7547.143 E(kin)=6194.718 temperature=349.633 | | Etotal =-13741.861 grad(E)=28.793 E(BOND)=2097.201 E(ANGL)=1710.753 | | E(DIHE)=2851.077 E(IMPR)=325.814 E(VDW )=734.407 E(ELEC)=-21540.355 | | E(HARM)=0.000 E(CDIH)=13.210 E(NCS )=0.000 E(NOE )=66.032 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.873 E(kin)=35.755 temperature=2.018 | | Etotal =47.765 grad(E)=0.190 E(BOND)=42.857 E(ANGL)=34.607 | | E(DIHE)=9.756 E(IMPR)=14.680 E(VDW )=26.576 E(ELEC)=35.965 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=3.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7337.420 E(kin)=6222.974 temperature=351.227 | | Etotal =-13560.394 grad(E)=29.071 E(BOND)=2124.269 E(ANGL)=1725.695 | | E(DIHE)=2866.825 E(IMPR)=324.621 E(VDW )=703.158 E(ELEC)=-21383.131 | | E(HARM)=0.000 E(CDIH)=13.708 E(NCS )=0.000 E(NOE )=64.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=239.033 E(kin)=41.949 temperature=2.368 | | Etotal =221.768 grad(E)=0.343 E(BOND)=51.961 E(ANGL)=44.791 | | E(DIHE)=13.419 E(IMPR)=17.270 E(VDW )=66.572 E(ELEC)=210.529 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=6.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 velocity [A/ps] : 0.01729 -0.01708 0.00552 ang. mom. [amu A/ps] : 60752.55810 314555.43561 -73536.28163 kin. ener. [Kcal/mol] : 0.22062 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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)=-7832.203 E(kin)=5705.277 temperature=322.008 | | Etotal =-13537.480 grad(E)=28.621 E(BOND)=2158.275 E(ANGL)=1758.183 | | E(DIHE)=2858.188 E(IMPR)=465.776 E(VDW )=762.286 E(ELEC)=-21613.187 | | E(HARM)=0.000 E(CDIH)=6.799 E(NCS )=0.000 E(NOE )=66.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8362.818 E(kin)=5772.260 temperature=325.789 | | Etotal =-14135.078 grad(E)=27.732 E(BOND)=2002.521 E(ANGL)=1616.864 | | E(DIHE)=2878.886 E(IMPR)=332.416 E(VDW )=704.664 E(ELEC)=-21748.417 | | E(HARM)=0.000 E(CDIH)=17.213 E(NCS )=0.000 E(NOE )=60.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8194.515 E(kin)=5824.647 temperature=328.746 | | Etotal =-14019.162 grad(E)=27.820 E(BOND)=2000.028 E(ANGL)=1630.196 | | E(DIHE)=2869.646 E(IMPR)=334.021 E(VDW )=712.598 E(ELEC)=-21645.518 | | E(HARM)=0.000 E(CDIH)=15.191 E(NCS )=0.000 E(NOE )=64.677 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.859 E(kin)=61.643 temperature=3.479 | | Etotal =135.145 grad(E)=0.275 E(BOND)=48.127 E(ANGL)=32.020 | | E(DIHE)=11.671 E(IMPR)=32.958 E(VDW )=18.281 E(ELEC)=65.737 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=4.158 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 720419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8398.891 E(kin)=5759.567 temperature=325.072 | | Etotal =-14158.458 grad(E)=27.549 E(BOND)=1994.115 E(ANGL)=1613.505 | | E(DIHE)=2870.098 E(IMPR)=310.950 E(VDW )=694.844 E(ELEC)=-21723.004 | | E(HARM)=0.000 E(CDIH)=13.304 E(NCS )=0.000 E(NOE )=67.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8392.829 E(kin)=5761.617 temperature=325.188 | | Etotal =-14154.447 grad(E)=27.609 E(BOND)=1981.439 E(ANGL)=1609.511 | | E(DIHE)=2873.491 E(IMPR)=306.745 E(VDW )=714.655 E(ELEC)=-21714.211 | | E(HARM)=0.000 E(CDIH)=11.042 E(NCS )=0.000 E(NOE )=62.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.862 E(kin)=38.876 temperature=2.194 | | Etotal =41.829 grad(E)=0.286 E(BOND)=50.268 E(ANGL)=20.767 | | E(DIHE)=5.672 E(IMPR)=16.042 E(VDW )=24.581 E(ELEC)=45.129 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=9.079 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8293.672 E(kin)=5793.132 temperature=326.967 | | Etotal =-14086.804 grad(E)=27.714 E(BOND)=1990.733 E(ANGL)=1619.853 | | E(DIHE)=2871.569 E(IMPR)=320.383 E(VDW )=713.627 E(ELEC)=-21679.864 | | E(HARM)=0.000 E(CDIH)=13.116 E(NCS )=0.000 E(NOE )=63.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.864 E(kin)=60.405 temperature=3.409 | | Etotal =120.758 grad(E)=0.300 E(BOND)=50.079 E(ANGL)=28.900 | | E(DIHE)=9.375 E(IMPR)=29.288 E(VDW )=21.686 E(ELEC)=66.020 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=7.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8502.467 E(kin)=5769.842 temperature=325.652 | | Etotal =-14272.310 grad(E)=27.579 E(BOND)=2000.670 E(ANGL)=1582.390 | | E(DIHE)=2873.247 E(IMPR)=285.227 E(VDW )=651.779 E(ELEC)=-21737.111 | | E(HARM)=0.000 E(CDIH)=7.344 E(NCS )=0.000 E(NOE )=64.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8454.587 E(kin)=5772.251 temperature=325.788 | | Etotal =-14226.838 grad(E)=27.572 E(BOND)=1983.948 E(ANGL)=1598.183 | | E(DIHE)=2870.391 E(IMPR)=288.719 E(VDW )=711.060 E(ELEC)=-21755.530 | | E(HARM)=0.000 E(CDIH)=11.494 E(NCS )=0.000 E(NOE )=64.898 | | 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 50 steps ----------------------- | E(kin)+E(total)=48.234 E(kin)=28.449 temperature=1.606 | | Etotal =53.648 grad(E)=0.143 E(BOND)=42.032 E(ANGL)=27.472 | | E(DIHE)=9.067 E(IMPR)=9.148 E(VDW )=22.932 E(ELEC)=54.400 | | E(HARM)=0.000 E(CDIH)=2.976 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 150 steps ----------------------------- | E(kin)+E(total)=-8347.310 E(kin)=5786.172 temperature=326.574 | | Etotal =-14133.482 grad(E)=27.667 E(BOND)=1988.471 E(ANGL)=1612.630 | | E(DIHE)=2871.176 E(IMPR)=309.828 E(VDW )=712.771 E(ELEC)=-21705.086 | | E(HARM)=0.000 E(CDIH)=12.575 E(NCS )=0.000 E(NOE )=64.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.439 E(kin)=52.907 temperature=2.986 | | Etotal =122.632 grad(E)=0.267 E(BOND)=47.656 E(ANGL)=30.212 | | E(DIHE)=9.290 E(IMPR)=28.680 E(VDW )=22.142 E(ELEC)=71.864 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=6.845 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 722608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8558.143 E(kin)=5799.290 temperature=327.314 | | Etotal =-14357.433 grad(E)=27.349 E(BOND)=1963.133 E(ANGL)=1581.605 | | E(DIHE)=2855.361 E(IMPR)=286.022 E(VDW )=662.271 E(ELEC)=-21776.360 | | E(HARM)=0.000 E(CDIH)=9.841 E(NCS )=0.000 E(NOE )=60.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8515.972 E(kin)=5765.576 temperature=325.412 | | Etotal =-14281.548 grad(E)=27.476 E(BOND)=1972.112 E(ANGL)=1588.449 | | E(DIHE)=2874.036 E(IMPR)=300.188 E(VDW )=676.312 E(ELEC)=-21769.712 | | E(HARM)=0.000 E(CDIH)=12.867 E(NCS )=0.000 E(NOE )=64.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.526 E(kin)=30.715 temperature=1.734 | | Etotal =37.954 grad(E)=0.240 E(BOND)=39.839 E(ANGL)=25.738 | | E(DIHE)=8.468 E(IMPR)=10.676 E(VDW )=18.866 E(ELEC)=40.372 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=4.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8389.476 E(kin)=5781.023 temperature=326.283 | | Etotal =-14170.499 grad(E)=27.619 E(BOND)=1984.382 E(ANGL)=1606.584 | | E(DIHE)=2871.891 E(IMPR)=307.418 E(VDW )=703.656 E(ELEC)=-21721.243 | | E(HARM)=0.000 E(CDIH)=12.648 E(NCS )=0.000 E(NOE )=64.164 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.289 E(kin)=49.140 temperature=2.774 | | Etotal =125.498 grad(E)=0.273 E(BOND)=46.371 E(ANGL)=30.981 | | E(DIHE)=9.176 E(IMPR)=25.746 E(VDW )=26.569 E(ELEC)=71.161 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=6.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 velocity [A/ps] : 0.00771 -0.01196 -0.00554 ang. mom. [amu A/ps] : 85633.18877 136447.69492 -49759.77065 kin. ener. [Kcal/mol] : 0.08282 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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)=-8878.157 E(kin)=5349.971 temperature=301.955 | | Etotal =-14228.128 grad(E)=27.469 E(BOND)=1932.625 E(ANGL)=1629.580 | | E(DIHE)=2855.361 E(IMPR)=397.860 E(VDW )=662.271 E(ELEC)=-21776.360 | | E(HARM)=0.000 E(CDIH)=9.841 E(NCS )=0.000 E(NOE )=60.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9430.388 E(kin)=5366.776 temperature=302.903 | | Etotal =-14797.164 grad(E)=26.289 E(BOND)=1873.106 E(ANGL)=1479.363 | | E(DIHE)=2874.536 E(IMPR)=301.436 E(VDW )=933.890 E(ELEC)=-22335.360 | | E(HARM)=0.000 E(CDIH)=14.231 E(NCS )=0.000 E(NOE )=61.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9236.799 E(kin)=5382.851 temperature=303.810 | | Etotal =-14619.650 grad(E)=26.784 E(BOND)=1902.097 E(ANGL)=1521.330 | | E(DIHE)=2871.663 E(IMPR)=308.878 E(VDW )=794.957 E(ELEC)=-22095.878 | | E(HARM)=0.000 E(CDIH)=15.509 E(NCS )=0.000 E(NOE )=61.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.532 E(kin)=48.419 temperature=2.733 | | Etotal =138.382 grad(E)=0.260 E(BOND)=46.999 E(ANGL)=35.441 | | E(DIHE)=5.056 E(IMPR)=23.439 E(VDW )=93.038 E(ELEC)=179.032 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=4.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9522.058 E(kin)=5373.996 temperature=303.311 | | Etotal =-14896.054 grad(E)=26.234 E(BOND)=1890.663 E(ANGL)=1431.429 | | E(DIHE)=2874.626 E(IMPR)=294.797 E(VDW )=980.615 E(ELEC)=-22446.453 | | E(HARM)=0.000 E(CDIH)=12.830 E(NCS )=0.000 E(NOE )=65.439 | | 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)=-9530.973 E(kin)=5326.392 temperature=300.624 | | Etotal =-14857.365 grad(E)=26.486 E(BOND)=1882.854 E(ANGL)=1474.331 | | E(DIHE)=2873.245 E(IMPR)=295.659 E(VDW )=911.325 E(ELEC)=-22371.483 | | E(HARM)=0.000 E(CDIH)=12.868 E(NCS )=0.000 E(NOE )=63.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.616 E(kin)=39.082 temperature=2.206 | | Etotal =48.420 grad(E)=0.233 E(BOND)=50.762 E(ANGL)=29.202 | | E(DIHE)=6.038 E(IMPR)=10.025 E(VDW )=36.812 E(ELEC)=63.166 | | E(HARM)=0.000 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=6.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9383.886 E(kin)=5354.621 temperature=302.217 | | Etotal =-14738.507 grad(E)=26.635 E(BOND)=1892.475 E(ANGL)=1497.831 | | E(DIHE)=2872.454 E(IMPR)=302.268 E(VDW )=853.141 E(ELEC)=-22233.681 | | E(HARM)=0.000 E(CDIH)=14.189 E(NCS )=0.000 E(NOE )=62.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.592 E(kin)=52.277 temperature=2.951 | | Etotal =157.715 grad(E)=0.288 E(BOND)=49.854 E(ANGL)=40.083 | | E(DIHE)=5.624 E(IMPR)=19.200 E(VDW )=91.602 E(ELEC)=192.382 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=5.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9630.887 E(kin)=5404.267 temperature=305.019 | | Etotal =-15035.154 grad(E)=25.969 E(BOND)=1836.798 E(ANGL)=1439.033 | | E(DIHE)=2850.949 E(IMPR)=263.635 E(VDW )=776.740 E(ELEC)=-22282.312 | | E(HARM)=0.000 E(CDIH)=14.299 E(NCS )=0.000 E(NOE )=65.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9599.383 E(kin)=5329.067 temperature=300.775 | | Etotal =-14928.450 grad(E)=26.449 E(BOND)=1879.931 E(ANGL)=1461.685 | | E(DIHE)=2865.994 E(IMPR)=284.102 E(VDW )=837.084 E(ELEC)=-22334.263 | | E(HARM)=0.000 E(CDIH)=13.480 E(NCS )=0.000 E(NOE )=63.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.279 E(kin)=36.721 temperature=2.073 | | Etotal =39.634 grad(E)=0.268 E(BOND)=48.775 E(ANGL)=29.545 | | E(DIHE)=8.940 E(IMPR)=7.200 E(VDW )=71.670 E(ELEC)=88.154 | | E(HARM)=0.000 E(CDIH)=3.965 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9455.718 E(kin)=5346.103 temperature=301.736 | | Etotal =-14801.822 grad(E)=26.573 E(BOND)=1888.294 E(ANGL)=1485.782 | | E(DIHE)=2870.301 E(IMPR)=296.213 E(VDW )=847.789 E(ELEC)=-22267.208 | | E(HARM)=0.000 E(CDIH)=13.952 E(NCS )=0.000 E(NOE )=63.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=187.972 E(kin)=49.158 temperature=2.774 | | Etotal =158.505 grad(E)=0.295 E(BOND)=49.849 E(ANGL)=40.650 | | E(DIHE)=7.550 E(IMPR)=18.340 E(VDW )=85.811 E(ELEC)=171.792 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=5.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9738.279 E(kin)=5260.122 temperature=296.884 | | Etotal =-14998.401 grad(E)=26.624 E(BOND)=1900.096 E(ANGL)=1463.753 | | E(DIHE)=2861.332 E(IMPR)=276.100 E(VDW )=882.794 E(ELEC)=-22453.096 | | E(HARM)=0.000 E(CDIH)=7.043 E(NCS )=0.000 E(NOE )=63.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9691.809 E(kin)=5326.997 temperature=300.658 | | Etotal =-15018.806 grad(E)=26.343 E(BOND)=1866.515 E(ANGL)=1463.840 | | E(DIHE)=2858.604 E(IMPR)=281.634 E(VDW )=799.464 E(ELEC)=-22363.604 | | E(HARM)=0.000 E(CDIH)=12.687 E(NCS )=0.000 E(NOE )=62.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.091 E(kin)=36.329 temperature=2.050 | | Etotal =42.654 grad(E)=0.333 E(BOND)=36.828 E(ANGL)=26.323 | | E(DIHE)=5.128 E(IMPR)=11.923 E(VDW )=32.494 E(ELEC)=65.484 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=3.796 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9514.741 E(kin)=5341.327 temperature=301.467 | | Etotal =-14856.068 grad(E)=26.516 E(BOND)=1882.849 E(ANGL)=1480.297 | | E(DIHE)=2867.376 E(IMPR)=292.568 E(VDW )=835.708 E(ELEC)=-22291.307 | | E(HARM)=0.000 E(CDIH)=13.636 E(NCS )=0.000 E(NOE )=62.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.668 E(kin)=47.019 temperature=2.654 | | Etotal =167.707 grad(E)=0.321 E(BOND)=47.872 E(ANGL)=38.766 | | E(DIHE)=8.659 E(IMPR)=18.102 E(VDW )=78.895 E(ELEC)=157.951 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=5.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 velocity [A/ps] : -0.00506 0.03461 -0.00335 ang. mom. [amu A/ps] : -51103.92990-160614.80554 28647.29645 kin. ener. [Kcal/mol] : 0.43857 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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)=-10144.426 E(kin)=4751.197 temperature=268.160 | | Etotal =-14895.623 grad(E)=26.784 E(BOND)=1870.974 E(ANGL)=1510.190 | | E(DIHE)=2861.332 E(IMPR)=361.562 E(VDW )=882.794 E(ELEC)=-22453.096 | | E(HARM)=0.000 E(CDIH)=7.043 E(NCS )=0.000 E(NOE )=63.577 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10470.437 E(kin)=4898.843 temperature=276.493 | | Etotal =-15369.279 grad(E)=25.585 E(BOND)=1722.795 E(ANGL)=1391.437 | | E(DIHE)=2858.703 E(IMPR)=278.784 E(VDW )=857.700 E(ELEC)=-22562.827 | | E(HARM)=0.000 E(CDIH)=14.560 E(NCS )=0.000 E(NOE )=69.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10342.317 E(kin)=4914.264 temperature=277.363 | | Etotal =-15256.581 grad(E)=25.977 E(BOND)=1813.510 E(ANGL)=1399.873 | | E(DIHE)=2858.292 E(IMPR)=281.883 E(VDW )=849.001 E(ELEC)=-22535.577 | | E(HARM)=0.000 E(CDIH)=11.107 E(NCS )=0.000 E(NOE )=65.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.204 E(kin)=50.570 temperature=2.854 | | Etotal =125.954 grad(E)=0.354 E(BOND)=51.005 E(ANGL)=38.952 | | E(DIHE)=5.455 E(IMPR)=20.683 E(VDW )=31.033 E(ELEC)=69.369 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=5.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10632.295 E(kin)=4896.738 temperature=276.374 | | Etotal =-15529.033 grad(E)=25.533 E(BOND)=1752.657 E(ANGL)=1345.090 | | E(DIHE)=2854.813 E(IMPR)=255.637 E(VDW )=925.220 E(ELEC)=-22727.603 | | E(HARM)=0.000 E(CDIH)=9.543 E(NCS )=0.000 E(NOE )=55.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10566.018 E(kin)=4892.507 temperature=276.135 | | Etotal =-15458.525 grad(E)=25.721 E(BOND)=1800.456 E(ANGL)=1383.204 | | E(DIHE)=2858.015 E(IMPR)=259.249 E(VDW )=909.461 E(ELEC)=-22744.635 | | E(HARM)=0.000 E(CDIH)=11.499 E(NCS )=0.000 E(NOE )=64.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.930 E(kin)=30.757 temperature=1.736 | | Etotal =53.424 grad(E)=0.266 E(BOND)=38.221 E(ANGL)=28.667 | | E(DIHE)=5.596 E(IMPR)=15.205 E(VDW )=33.695 E(ELEC)=70.733 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=5.052 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10454.168 E(kin)=4903.385 temperature=276.749 | | Etotal =-15357.553 grad(E)=25.849 E(BOND)=1806.983 E(ANGL)=1391.539 | | E(DIHE)=2858.154 E(IMPR)=270.566 E(VDW )=879.231 E(ELEC)=-22640.106 | | E(HARM)=0.000 E(CDIH)=11.303 E(NCS )=0.000 E(NOE )=64.778 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.987 E(kin)=43.243 temperature=2.441 | | Etotal =139.838 grad(E)=0.338 E(BOND)=45.539 E(ANGL)=35.199 | | E(DIHE)=5.528 E(IMPR)=21.391 E(VDW )=44.306 E(ELEC)=125.833 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=5.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10681.224 E(kin)=4891.249 temperature=276.064 | | Etotal =-15572.473 grad(E)=25.364 E(BOND)=1703.573 E(ANGL)=1350.605 | | E(DIHE)=2869.216 E(IMPR)=261.843 E(VDW )=913.149 E(ELEC)=-22744.861 | | E(HARM)=0.000 E(CDIH)=10.458 E(NCS )=0.000 E(NOE )=63.543 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10663.516 E(kin)=4878.223 temperature=275.329 | | Etotal =-15541.739 grad(E)=25.574 E(BOND)=1785.163 E(ANGL)=1359.900 | | E(DIHE)=2863.186 E(IMPR)=262.796 E(VDW )=932.802 E(ELEC)=-22817.030 | | E(HARM)=0.000 E(CDIH)=12.884 E(NCS )=0.000 E(NOE )=58.560 | | 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)=16.931 E(kin)=26.975 temperature=1.522 | | Etotal =30.324 grad(E)=0.207 E(BOND)=40.249 E(ANGL)=22.091 | | E(DIHE)=5.412 E(IMPR)=14.222 E(VDW )=26.001 E(ELEC)=60.332 | | E(HARM)=0.000 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=4.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10523.950 E(kin)=4894.998 temperature=276.276 | | Etotal =-15418.948 grad(E)=25.757 E(BOND)=1799.710 E(ANGL)=1380.992 | | E(DIHE)=2859.831 E(IMPR)=267.976 E(VDW )=897.088 E(ELEC)=-22699.081 | | E(HARM)=0.000 E(CDIH)=11.830 E(NCS )=0.000 E(NOE )=62.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.582 E(kin)=40.372 temperature=2.279 | | Etotal =144.505 grad(E)=0.328 E(BOND)=45.037 E(ANGL)=34.801 | | E(DIHE)=5.980 E(IMPR)=19.644 E(VDW )=46.602 E(ELEC)=136.840 | | E(HARM)=0.000 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=5.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10754.274 E(kin)=4910.466 temperature=277.149 | | Etotal =-15664.740 grad(E)=25.243 E(BOND)=1707.279 E(ANGL)=1324.626 | | E(DIHE)=2859.162 E(IMPR)=261.189 E(VDW )=963.343 E(ELEC)=-22847.671 | | E(HARM)=0.000 E(CDIH)=10.530 E(NCS )=0.000 E(NOE )=56.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10749.047 E(kin)=4881.633 temperature=275.521 | | Etotal =-15630.680 grad(E)=25.468 E(BOND)=1770.847 E(ANGL)=1346.069 | | E(DIHE)=2863.785 E(IMPR)=267.614 E(VDW )=934.236 E(ELEC)=-22889.070 | | E(HARM)=0.000 E(CDIH)=10.957 E(NCS )=0.000 E(NOE )=64.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.847 E(kin)=31.594 temperature=1.783 | | Etotal =41.786 grad(E)=0.145 E(BOND)=36.147 E(ANGL)=29.281 | | E(DIHE)=7.017 E(IMPR)=12.648 E(VDW )=16.861 E(ELEC)=46.539 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=3.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10580.224 E(kin)=4891.657 temperature=276.087 | | Etotal =-15471.881 grad(E)=25.685 E(BOND)=1792.494 E(ANGL)=1372.262 | | E(DIHE)=2860.820 E(IMPR)=267.886 E(VDW )=906.375 E(ELEC)=-22746.578 | | E(HARM)=0.000 E(CDIH)=11.612 E(NCS )=0.000 E(NOE )=63.249 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.825 E(kin)=38.800 temperature=2.190 | | Etotal =156.536 grad(E)=0.318 E(BOND)=44.767 E(ANGL)=36.761 | | E(DIHE)=6.486 E(IMPR)=18.150 E(VDW )=44.257 E(ELEC)=146.128 | | E(HARM)=0.000 E(CDIH)=3.175 E(NCS )=0.000 E(NOE )=5.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 velocity [A/ps] : 0.00308 0.00327 0.04794 ang. mom. [amu A/ps] : 19403.15215 -77222.46003-142338.51225 kin. ener. [Kcal/mol] : 0.82335 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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)=-11078.332 E(kin)=4488.618 temperature=253.340 | | Etotal =-15566.950 grad(E)=25.616 E(BOND)=1679.649 E(ANGL)=1367.251 | | E(DIHE)=2859.162 E(IMPR)=343.984 E(VDW )=963.343 E(ELEC)=-22847.671 | | E(HARM)=0.000 E(CDIH)=10.530 E(NCS )=0.000 E(NOE )=56.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11585.847 E(kin)=4460.243 temperature=251.738 | | Etotal =-16046.091 grad(E)=24.650 E(BOND)=1657.118 E(ANGL)=1240.069 | | E(DIHE)=2851.372 E(IMPR)=251.992 E(VDW )=894.894 E(ELEC)=-23023.163 | | E(HARM)=0.000 E(CDIH)=10.113 E(NCS )=0.000 E(NOE )=71.513 | | 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)=-11381.361 E(kin)=4490.323 temperature=253.436 | | Etotal =-15871.684 grad(E)=25.052 E(BOND)=1708.036 E(ANGL)=1279.906 | | E(DIHE)=2863.928 E(IMPR)=263.728 E(VDW )=876.862 E(ELEC)=-22938.958 | | E(HARM)=0.000 E(CDIH)=12.000 E(NCS )=0.000 E(NOE )=62.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.993 E(kin)=37.570 temperature=2.120 | | Etotal =126.420 grad(E)=0.262 E(BOND)=39.853 E(ANGL)=30.075 | | E(DIHE)=7.739 E(IMPR)=15.306 E(VDW )=33.470 E(ELEC)=68.349 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=6.064 | | 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 739103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11731.132 E(kin)=4452.454 temperature=251.298 | | Etotal =-16183.586 grad(E)=24.461 E(BOND)=1666.960 E(ANGL)=1258.310 | | E(DIHE)=2860.539 E(IMPR)=215.921 E(VDW )=1040.872 E(ELEC)=-23296.389 | | E(HARM)=0.000 E(CDIH)=10.009 E(NCS )=0.000 E(NOE )=60.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11643.093 E(kin)=4447.387 temperature=251.012 | | Etotal =-16090.479 grad(E)=24.692 E(BOND)=1688.150 E(ANGL)=1236.463 | | E(DIHE)=2858.572 E(IMPR)=246.574 E(VDW )=997.513 E(ELEC)=-23188.475 | | E(HARM)=0.000 E(CDIH)=10.936 E(NCS )=0.000 E(NOE )=59.788 | | 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 50 steps ----------------------- | E(kin)+E(total)=39.362 E(kin)=27.320 temperature=1.542 | | Etotal =51.843 grad(E)=0.218 E(BOND)=31.754 E(ANGL)=20.790 | | E(DIHE)=5.853 E(IMPR)=10.676 E(VDW )=37.896 E(ELEC)=80.303 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=6.018 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11512.227 E(kin)=4468.855 temperature=252.224 | | Etotal =-15981.082 grad(E)=24.872 E(BOND)=1698.093 E(ANGL)=1258.184 | | E(DIHE)=2861.250 E(IMPR)=255.151 E(VDW )=937.188 E(ELEC)=-23063.717 | | E(HARM)=0.000 E(CDIH)=11.468 E(NCS )=0.000 E(NOE )=61.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.990 E(kin)=39.240 temperature=2.215 | | Etotal =145.954 grad(E)=0.301 E(BOND)=37.378 E(ANGL)=33.767 | | E(DIHE)=7.365 E(IMPR)=15.738 E(VDW )=70.123 E(ELEC)=145.344 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=6.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11781.351 E(kin)=4366.922 temperature=246.471 | | Etotal =-16148.274 grad(E)=24.903 E(BOND)=1661.171 E(ANGL)=1272.048 | | E(DIHE)=2839.079 E(IMPR)=255.639 E(VDW )=1139.341 E(ELEC)=-23385.424 | | E(HARM)=0.000 E(CDIH)=8.593 E(NCS )=0.000 E(NOE )=61.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11799.364 E(kin)=4434.971 temperature=250.312 | | Etotal =-16234.334 grad(E)=24.457 E(BOND)=1676.918 E(ANGL)=1230.099 | | E(DIHE)=2857.910 E(IMPR)=241.687 E(VDW )=1081.128 E(ELEC)=-23393.463 | | E(HARM)=0.000 E(CDIH)=10.682 E(NCS )=0.000 E(NOE )=60.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.733 E(kin)=39.523 temperature=2.231 | | Etotal =42.030 grad(E)=0.328 E(BOND)=38.592 E(ANGL)=29.153 | | E(DIHE)=6.774 E(IMPR)=8.637 E(VDW )=23.747 E(ELEC)=32.685 | | E(HARM)=0.000 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=4.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11607.939 E(kin)=4457.560 temperature=251.587 | | Etotal =-16065.499 grad(E)=24.734 E(BOND)=1691.035 E(ANGL)=1248.823 | | E(DIHE)=2860.136 E(IMPR)=250.663 E(VDW )=985.168 E(ELEC)=-23173.632 | | E(HARM)=0.000 E(CDIH)=11.206 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 150 steps ----------------------- | E(kin)+E(total)=193.998 E(kin)=42.454 temperature=2.396 | | Etotal =170.421 grad(E)=0.367 E(BOND)=39.083 E(ANGL)=34.910 | | E(DIHE)=7.344 E(IMPR)=15.175 E(VDW )=89.835 E(ELEC)=196.474 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=5.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11793.501 E(kin)=4424.658 temperature=249.730 | | Etotal =-16218.159 grad(E)=24.605 E(BOND)=1658.442 E(ANGL)=1249.018 | | E(DIHE)=2857.869 E(IMPR)=246.442 E(VDW )=1083.075 E(ELEC)=-23386.293 | | E(HARM)=0.000 E(CDIH)=12.731 E(NCS )=0.000 E(NOE )=60.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11786.733 E(kin)=4432.078 temperature=250.148 | | Etotal =-16218.810 grad(E)=24.457 E(BOND)=1674.177 E(ANGL)=1227.750 | | E(DIHE)=2854.137 E(IMPR)=248.434 E(VDW )=1087.635 E(ELEC)=-23381.196 | | E(HARM)=0.000 E(CDIH)=11.900 E(NCS )=0.000 E(NOE )=58.354 | | 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)=15.945 E(kin)=26.900 temperature=1.518 | | Etotal =29.588 grad(E)=0.198 E(BOND)=33.300 E(ANGL)=17.314 | | E(DIHE)=5.494 E(IMPR)=8.129 E(VDW )=27.184 E(ELEC)=31.659 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=5.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11652.638 E(kin)=4451.189 temperature=251.227 | | Etotal =-16103.827 grad(E)=24.664 E(BOND)=1686.820 E(ANGL)=1243.554 | | E(DIHE)=2858.637 E(IMPR)=250.106 E(VDW )=1010.784 E(ELEC)=-23225.523 | | E(HARM)=0.000 E(CDIH)=11.379 E(NCS )=0.000 E(NOE )=60.415 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.159 E(kin)=40.675 temperature=2.296 | | Etotal =162.507 grad(E)=0.354 E(BOND)=38.420 E(ANGL)=32.745 | | E(DIHE)=7.399 E(IMPR)=13.790 E(VDW )=90.588 E(ELEC)=193.081 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=5.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 velocity [A/ps] : -0.01713 0.02062 -0.00875 ang. mom. [amu A/ps] : -58237.12708 -5214.91402 173801.74905 kin. ener. [Kcal/mol] : 0.28250 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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)=-12068.580 E(kin)=4060.694 temperature=229.187 | | Etotal =-16129.274 grad(E)=25.047 E(BOND)=1632.517 E(ANGL)=1288.876 | | E(DIHE)=2857.869 E(IMPR)=321.394 E(VDW )=1083.075 E(ELEC)=-23386.293 | | E(HARM)=0.000 E(CDIH)=12.731 E(NCS )=0.000 E(NOE )=60.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12630.625 E(kin)=3989.972 temperature=225.196 | | Etotal =-16620.597 grad(E)=24.203 E(BOND)=1563.840 E(ANGL)=1184.076 | | E(DIHE)=2863.926 E(IMPR)=235.864 E(VDW )=1111.864 E(ELEC)=-23658.799 | | E(HARM)=0.000 E(CDIH)=11.405 E(NCS )=0.000 E(NOE )=67.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12407.527 E(kin)=4054.765 temperature=228.853 | | Etotal =-16462.292 grad(E)=24.231 E(BOND)=1634.043 E(ANGL)=1193.911 | | E(DIHE)=2861.862 E(IMPR)=255.231 E(VDW )=1036.927 E(ELEC)=-23511.338 | | E(HARM)=0.000 E(CDIH)=9.775 E(NCS )=0.000 E(NOE )=57.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.108 E(kin)=34.802 temperature=1.964 | | Etotal =139.399 grad(E)=0.356 E(BOND)=33.461 E(ANGL)=34.220 | | E(DIHE)=5.660 E(IMPR)=15.449 E(VDW )=36.283 E(ELEC)=109.594 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=5.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12813.905 E(kin)=3957.893 temperature=223.385 | | Etotal =-16771.798 grad(E)=23.668 E(BOND)=1544.579 E(ANGL)=1176.885 | | E(DIHE)=2869.632 E(IMPR)=235.001 E(VDW )=1186.694 E(ELEC)=-23856.307 | | E(HARM)=0.000 E(CDIH)=12.382 E(NCS )=0.000 E(NOE )=59.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12737.574 E(kin)=4007.020 temperature=226.158 | | Etotal =-16744.594 grad(E)=23.742 E(BOND)=1602.319 E(ANGL)=1151.367 | | E(DIHE)=2858.667 E(IMPR)=244.074 E(VDW )=1151.886 E(ELEC)=-23828.882 | | E(HARM)=0.000 E(CDIH)=12.460 E(NCS )=0.000 E(NOE )=63.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.531 E(kin)=31.571 temperature=1.782 | | Etotal =66.954 grad(E)=0.236 E(BOND)=34.910 E(ANGL)=20.435 | | E(DIHE)=5.011 E(IMPR)=11.210 E(VDW )=25.632 E(ELEC)=75.289 | | E(HARM)=0.000 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=4.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12572.550 E(kin)=4030.892 temperature=227.505 | | Etotal =-16603.443 grad(E)=23.986 E(BOND)=1618.181 E(ANGL)=1172.639 | | E(DIHE)=2860.264 E(IMPR)=249.653 E(VDW )=1094.407 E(ELEC)=-23670.110 | | E(HARM)=0.000 E(CDIH)=11.118 E(NCS )=0.000 E(NOE )=60.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=205.810 E(kin)=40.912 temperature=2.309 | | Etotal =178.553 grad(E)=0.388 E(BOND)=37.693 E(ANGL)=35.310 | | E(DIHE)=5.579 E(IMPR)=14.604 E(VDW )=65.503 E(ELEC)=184.522 | | E(HARM)=0.000 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=5.794 | | 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 749091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12881.154 E(kin)=3994.916 temperature=225.475 | | Etotal =-16876.070 grad(E)=23.406 E(BOND)=1554.000 E(ANGL)=1140.046 | | E(DIHE)=2863.535 E(IMPR)=232.558 E(VDW )=1178.594 E(ELEC)=-23918.706 | | E(HARM)=0.000 E(CDIH)=14.371 E(NCS )=0.000 E(NOE )=59.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12862.441 E(kin)=3995.632 temperature=225.515 | | Etotal =-16858.073 grad(E)=23.574 E(BOND)=1588.672 E(ANGL)=1143.784 | | E(DIHE)=2859.483 E(IMPR)=238.253 E(VDW )=1229.190 E(ELEC)=-23986.144 | | E(HARM)=0.000 E(CDIH)=11.936 E(NCS )=0.000 E(NOE )=56.754 | | 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)=33.462 E(kin)=30.322 temperature=1.711 | | Etotal =39.460 grad(E)=0.195 E(BOND)=30.040 E(ANGL)=17.864 | | E(DIHE)=7.028 E(IMPR)=7.567 E(VDW )=22.231 E(ELEC)=36.938 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=6.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12669.181 E(kin)=4019.139 temperature=226.842 | | Etotal =-16688.320 grad(E)=23.849 E(BOND)=1608.344 E(ANGL)=1163.021 | | E(DIHE)=2860.004 E(IMPR)=245.853 E(VDW )=1139.334 E(ELEC)=-23775.455 | | E(HARM)=0.000 E(CDIH)=11.391 E(NCS )=0.000 E(NOE )=59.188 | | 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 150 steps ----------------------- | E(kin)+E(total)=217.454 E(kin)=41.215 temperature=2.326 | | Etotal =190.214 grad(E)=0.389 E(BOND)=37.967 E(ANGL)=33.505 | | E(DIHE)=6.112 E(IMPR)=13.790 E(VDW )=84.037 E(ELEC)=212.952 | | E(HARM)=0.000 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=6.164 | | 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 751397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12892.113 E(kin)=3978.282 temperature=224.536 | | Etotal =-16870.395 grad(E)=23.409 E(BOND)=1543.146 E(ANGL)=1164.643 | | E(DIHE)=2852.887 E(IMPR)=239.214 E(VDW )=1095.574 E(ELEC)=-23845.272 | | E(HARM)=0.000 E(CDIH)=11.495 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12912.326 E(kin)=3987.079 temperature=225.032 | | Etotal =-16899.405 grad(E)=23.498 E(BOND)=1580.767 E(ANGL)=1150.782 | | E(DIHE)=2860.614 E(IMPR)=236.742 E(VDW )=1100.468 E(ELEC)=-23900.432 | | E(HARM)=0.000 E(CDIH)=12.427 E(NCS )=0.000 E(NOE )=59.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.540 E(kin)=32.491 temperature=1.834 | | Etotal =38.485 grad(E)=0.137 E(BOND)=28.845 E(ANGL)=17.034 | | E(DIHE)=6.618 E(IMPR)=11.103 E(VDW )=24.988 E(ELEC)=35.697 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=4.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12729.967 E(kin)=4011.124 temperature=226.390 | | Etotal =-16741.091 grad(E)=23.761 E(BOND)=1601.450 E(ANGL)=1159.961 | | E(DIHE)=2860.157 E(IMPR)=243.575 E(VDW )=1129.618 E(ELEC)=-23806.699 | | E(HARM)=0.000 E(CDIH)=11.650 E(NCS )=0.000 E(NOE )=59.198 | | 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 200 steps ----------------------- | E(kin)+E(total)=216.162 E(kin)=41.601 temperature=2.348 | | Etotal =189.369 grad(E)=0.376 E(BOND)=37.838 E(ANGL)=30.701 | | E(DIHE)=6.248 E(IMPR)=13.748 E(VDW )=75.736 E(ELEC)=193.025 | | E(HARM)=0.000 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=5.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 velocity [A/ps] : -0.01392 -0.00531 -0.02152 ang. mom. [amu A/ps] :-115879.74263 -37045.14078 -83963.06794 kin. ener. [Kcal/mol] : 0.24334 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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)=-13359.423 E(kin)=3477.674 temperature=196.281 | | Etotal =-16837.097 grad(E)=23.523 E(BOND)=1520.014 E(ANGL)=1203.311 | | E(DIHE)=2852.887 E(IMPR)=256.975 E(VDW )=1095.574 E(ELEC)=-23845.272 | | E(HARM)=0.000 E(CDIH)=11.495 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 | ------------------------------------------------------------------------------- NBONDS: found 754042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13785.680 E(kin)=3579.382 temperature=202.022 | | Etotal =-17365.062 grad(E)=22.132 E(BOND)=1488.180 E(ANGL)=1047.457 | | E(DIHE)=2857.654 E(IMPR)=217.090 E(VDW )=1209.249 E(ELEC)=-24254.754 | | E(HARM)=0.000 E(CDIH)=10.848 E(NCS )=0.000 E(NOE )=59.214 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13629.800 E(kin)=3596.775 temperature=203.004 | | Etotal =-17226.574 grad(E)=22.547 E(BOND)=1519.917 E(ANGL)=1078.223 | | E(DIHE)=2854.421 E(IMPR)=223.780 E(VDW )=1095.767 E(ELEC)=-24071.280 | | E(HARM)=0.000 E(CDIH)=12.307 E(NCS )=0.000 E(NOE )=60.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.961 E(kin)=46.502 temperature=2.625 | | Etotal =135.819 grad(E)=0.360 E(BOND)=33.880 E(ANGL)=29.878 | | E(DIHE)=7.351 E(IMPR)=7.853 E(VDW )=43.904 E(ELEC)=119.981 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=3.653 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 754434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13889.594 E(kin)=3548.735 temperature=200.292 | | Etotal =-17438.330 grad(E)=22.192 E(BOND)=1482.619 E(ANGL)=1043.313 | | E(DIHE)=2855.413 E(IMPR)=219.400 E(VDW )=1213.325 E(ELEC)=-24314.617 | | E(HARM)=0.000 E(CDIH)=12.260 E(NCS )=0.000 E(NOE )=49.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13867.090 E(kin)=3555.779 temperature=200.690 | | Etotal =-17422.869 grad(E)=22.257 E(BOND)=1507.260 E(ANGL)=1032.287 | | E(DIHE)=2849.259 E(IMPR)=222.788 E(VDW )=1260.040 E(ELEC)=-24361.079 | | E(HARM)=0.000 E(CDIH)=10.187 E(NCS )=0.000 E(NOE )=56.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.066 E(kin)=26.008 temperature=1.468 | | Etotal =41.101 grad(E)=0.179 E(BOND)=28.706 E(ANGL)=17.994 | | E(DIHE)=8.942 E(IMPR)=7.268 E(VDW )=32.384 E(ELEC)=52.256 | | E(HARM)=0.000 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=2.493 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13748.445 E(kin)=3576.277 temperature=201.847 | | Etotal =-17324.722 grad(E)=22.402 E(BOND)=1513.588 E(ANGL)=1055.255 | | E(DIHE)=2851.840 E(IMPR)=223.284 E(VDW )=1177.903 E(ELEC)=-24216.180 | | E(HARM)=0.000 E(CDIH)=11.247 E(NCS )=0.000 E(NOE )=58.341 | | 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 100 steps ----------------------- | E(kin)+E(total)=163.878 E(kin)=42.890 temperature=2.421 | | Etotal =140.360 grad(E)=0.319 E(BOND)=32.031 E(ANGL)=33.701 | | E(DIHE)=8.583 E(IMPR)=7.583 E(VDW )=90.745 E(ELEC)=171.927 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=3.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13896.820 E(kin)=3546.551 temperature=200.169 | | Etotal =-17443.371 grad(E)=22.401 E(BOND)=1467.065 E(ANGL)=1037.713 | | E(DIHE)=2850.636 E(IMPR)=230.493 E(VDW )=1255.004 E(ELEC)=-24361.036 | | E(HARM)=0.000 E(CDIH)=12.511 E(NCS )=0.000 E(NOE )=64.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13888.260 E(kin)=3545.005 temperature=200.082 | | Etotal =-17433.265 grad(E)=22.260 E(BOND)=1499.119 E(ANGL)=1034.512 | | E(DIHE)=2846.148 E(IMPR)=218.836 E(VDW )=1261.852 E(ELEC)=-24364.100 | | E(HARM)=0.000 E(CDIH)=10.631 E(NCS )=0.000 E(NOE )=59.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.124 E(kin)=19.475 temperature=1.099 | | Etotal =21.840 grad(E)=0.124 E(BOND)=20.421 E(ANGL)=18.215 | | E(DIHE)=3.715 E(IMPR)=6.936 E(VDW )=21.232 E(ELEC)=21.093 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=3.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13795.050 E(kin)=3565.853 temperature=201.258 | | Etotal =-17360.903 grad(E)=22.354 E(BOND)=1508.765 E(ANGL)=1048.341 | | E(DIHE)=2849.943 E(IMPR)=221.801 E(VDW )=1205.886 E(ELEC)=-24265.486 | | E(HARM)=0.000 E(CDIH)=11.042 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 150 steps ----------------------- | E(kin)+E(total)=149.322 E(kin)=39.625 temperature=2.236 | | Etotal =126.139 grad(E)=0.278 E(BOND)=29.488 E(ANGL)=31.039 | | E(DIHE)=7.804 E(IMPR)=7.666 E(VDW )=84.889 E(ELEC)=157.215 | | E(HARM)=0.000 E(CDIH)=2.417 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 757811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13976.365 E(kin)=3506.218 temperature=197.892 | | Etotal =-17482.583 grad(E)=22.512 E(BOND)=1515.407 E(ANGL)=1006.017 | | E(DIHE)=2852.973 E(IMPR)=225.688 E(VDW )=1256.521 E(ELEC)=-24418.419 | | E(HARM)=0.000 E(CDIH)=7.847 E(NCS )=0.000 E(NOE )=71.384 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13936.479 E(kin)=3552.935 temperature=200.529 | | Etotal =-17489.414 grad(E)=22.152 E(BOND)=1493.633 E(ANGL)=1030.172 | | E(DIHE)=2855.988 E(IMPR)=216.671 E(VDW )=1235.010 E(ELEC)=-24390.884 | | E(HARM)=0.000 E(CDIH)=10.316 E(NCS )=0.000 E(NOE )=59.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.822 E(kin)=23.199 temperature=1.309 | | Etotal =33.722 grad(E)=0.257 E(BOND)=23.229 E(ANGL)=21.304 | | E(DIHE)=4.232 E(IMPR)=9.916 E(VDW )=11.859 E(ELEC)=34.687 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=5.406 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13830.407 E(kin)=3562.624 temperature=201.076 | | Etotal =-17393.031 grad(E)=22.304 E(BOND)=1504.982 E(ANGL)=1043.799 | | E(DIHE)=2851.454 E(IMPR)=220.519 E(VDW )=1213.167 E(ELEC)=-24296.836 | | E(HARM)=0.000 E(CDIH)=10.860 E(NCS )=0.000 E(NOE )=59.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.579 E(kin)=36.653 temperature=2.069 | | Etotal =123.750 grad(E)=0.287 E(BOND)=28.810 E(ANGL)=29.965 | | E(DIHE)=7.550 E(IMPR)=8.578 E(VDW )=74.825 E(ELEC)=147.603 | | E(HARM)=0.000 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=4.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 velocity [A/ps] : 0.00153 -0.00710 -0.00308 ang. mom. [amu A/ps] : -70693.28400 -73647.46754 25797.29043 kin. ener. [Kcal/mol] : 0.02211 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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)=-14369.265 E(kin)=3094.095 temperature=174.632 | | Etotal =-17463.361 grad(E)=22.556 E(BOND)=1493.390 E(ANGL)=1039.014 | | E(DIHE)=2852.973 E(IMPR)=233.929 E(VDW )=1256.521 E(ELEC)=-24418.419 | | E(HARM)=0.000 E(CDIH)=7.847 E(NCS )=0.000 E(NOE )=71.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14846.328 E(kin)=3110.689 temperature=175.569 | | Etotal =-17957.017 grad(E)=21.216 E(BOND)=1413.136 E(ANGL)=948.637 | | E(DIHE)=2852.231 E(IMPR)=196.798 E(VDW )=1303.308 E(ELEC)=-24733.700 | | E(HARM)=0.000 E(CDIH)=12.396 E(NCS )=0.000 E(NOE )=50.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14667.359 E(kin)=3158.545 temperature=178.270 | | Etotal =-17825.904 grad(E)=21.553 E(BOND)=1429.982 E(ANGL)=966.260 | | E(DIHE)=2857.381 E(IMPR)=201.219 E(VDW )=1235.429 E(ELEC)=-24585.147 | | E(HARM)=0.000 E(CDIH)=9.641 E(NCS )=0.000 E(NOE )=59.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.177 E(kin)=36.730 temperature=2.073 | | Etotal =124.395 grad(E)=0.284 E(BOND)=28.421 E(ANGL)=26.659 | | E(DIHE)=2.842 E(IMPR)=7.933 E(VDW )=42.713 E(ELEC)=105.959 | | E(HARM)=0.000 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=7.320 | | 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 760893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14936.830 E(kin)=3109.616 temperature=175.508 | | Etotal =-18046.446 grad(E)=21.058 E(BOND)=1400.133 E(ANGL)=907.965 | | E(DIHE)=2858.567 E(IMPR)=180.406 E(VDW )=1395.289 E(ELEC)=-24862.059 | | E(HARM)=0.000 E(CDIH)=11.738 E(NCS )=0.000 E(NOE )=61.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14907.486 E(kin)=3111.499 temperature=175.614 | | Etotal =-18018.985 grad(E)=21.148 E(BOND)=1406.865 E(ANGL)=922.977 | | E(DIHE)=2848.141 E(IMPR)=197.057 E(VDW )=1341.672 E(ELEC)=-24801.326 | | E(HARM)=0.000 E(CDIH)=8.735 E(NCS )=0.000 E(NOE )=56.895 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.195 E(kin)=19.283 temperature=1.088 | | Etotal =27.306 grad(E)=0.136 E(BOND)=13.972 E(ANGL)=19.098 | | E(DIHE)=5.328 E(IMPR)=6.856 E(VDW )=37.536 E(ELEC)=44.656 | | E(HARM)=0.000 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=3.744 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14787.423 E(kin)=3135.022 temperature=176.942 | | Etotal =-17922.444 grad(E)=21.351 E(BOND)=1418.423 E(ANGL)=944.618 | | E(DIHE)=2852.761 E(IMPR)=199.138 E(VDW )=1288.550 E(ELEC)=-24693.236 | | E(HARM)=0.000 E(CDIH)=9.188 E(NCS )=0.000 E(NOE )=58.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.596 E(kin)=37.601 temperature=2.122 | | Etotal =132.023 grad(E)=0.301 E(BOND)=25.201 E(ANGL)=31.719 | | E(DIHE)=6.291 E(IMPR)=7.700 E(VDW )=66.623 E(ELEC)=135.256 | | E(HARM)=0.000 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=5.940 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 762027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15010.309 E(kin)=3140.748 temperature=177.265 | | Etotal =-18151.057 grad(E)=20.774 E(BOND)=1370.843 E(ANGL)=923.074 | | E(DIHE)=2868.325 E(IMPR)=177.641 E(VDW )=1338.655 E(ELEC)=-24900.548 | | E(HARM)=0.000 E(CDIH)=11.015 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)=-14970.192 E(kin)=3110.119 temperature=175.536 | | Etotal =-18080.311 grad(E)=21.025 E(BOND)=1402.648 E(ANGL)=912.771 | | E(DIHE)=2858.769 E(IMPR)=190.622 E(VDW )=1391.939 E(ELEC)=-24902.151 | | E(HARM)=0.000 E(CDIH)=8.874 E(NCS )=0.000 E(NOE )=56.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.373 E(kin)=14.280 temperature=0.806 | | Etotal =27.001 grad(E)=0.148 E(BOND)=17.322 E(ANGL)=13.631 | | E(DIHE)=6.989 E(IMPR)=6.906 E(VDW )=18.014 E(ELEC)=17.135 | | E(HARM)=0.000 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=2.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14848.346 E(kin)=3126.721 temperature=176.473 | | Etotal =-17975.067 grad(E)=21.242 E(BOND)=1413.165 E(ANGL)=934.002 | | E(DIHE)=2854.764 E(IMPR)=196.299 E(VDW )=1323.013 E(ELEC)=-24762.875 | | E(HARM)=0.000 E(CDIH)=9.083 E(NCS )=0.000 E(NOE )=57.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.383 E(kin)=33.887 temperature=1.913 | | Etotal =131.913 grad(E)=0.302 E(BOND)=24.056 E(ANGL)=30.952 | | E(DIHE)=7.120 E(IMPR)=8.458 E(VDW )=73.774 E(ELEC)=148.300 | | E(HARM)=0.000 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=5.208 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 764031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15055.844 E(kin)=3104.474 temperature=175.218 | | Etotal =-18160.318 grad(E)=20.975 E(BOND)=1406.860 E(ANGL)=913.148 | | E(DIHE)=2854.181 E(IMPR)=200.581 E(VDW )=1341.770 E(ELEC)=-24948.773 | | E(HARM)=0.000 E(CDIH)=8.112 E(NCS )=0.000 E(NOE )=63.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15039.276 E(kin)=3106.200 temperature=175.315 | | Etotal =-18145.476 grad(E)=20.915 E(BOND)=1393.389 E(ANGL)=908.215 | | E(DIHE)=2855.479 E(IMPR)=192.504 E(VDW )=1316.824 E(ELEC)=-24883.134 | | E(HARM)=0.000 E(CDIH)=11.156 E(NCS )=0.000 E(NOE )=60.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.450 E(kin)=20.963 temperature=1.183 | | Etotal =21.516 grad(E)=0.141 E(BOND)=17.083 E(ANGL)=13.416 | | E(DIHE)=3.519 E(IMPR)=5.430 E(VDW )=9.034 E(ELEC)=17.601 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=5.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14896.078 E(kin)=3121.591 temperature=176.184 | | Etotal =-18017.669 grad(E)=21.160 E(BOND)=1408.221 E(ANGL)=927.556 | | E(DIHE)=2854.943 E(IMPR)=195.351 E(VDW )=1321.466 E(ELEC)=-24792.939 | | E(HARM)=0.000 E(CDIH)=9.601 E(NCS )=0.000 E(NOE )=58.133 | | 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 200 steps ----------------------- | E(kin)+E(total)=159.515 E(kin)=32.405 temperature=1.829 | | Etotal =136.424 grad(E)=0.306 E(BOND)=24.090 E(ANGL)=29.803 | | E(DIHE)=6.419 E(IMPR)=7.983 E(VDW )=64.106 E(ELEC)=138.866 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=5.391 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 velocity [A/ps] : 0.00057 0.00295 -0.02931 ang. mom. [amu A/ps] : 46540.43714 -77085.83405-149790.84465 kin. ener. [Kcal/mol] : 0.30839 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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)=-15458.573 E(kin)=2670.518 temperature=150.725 | | Etotal =-18129.091 grad(E)=21.134 E(BOND)=1397.134 E(ANGL)=945.060 | | E(DIHE)=2854.181 E(IMPR)=209.622 E(VDW )=1341.770 E(ELEC)=-24948.773 | | E(HARM)=0.000 E(CDIH)=8.112 E(NCS )=0.000 E(NOE )=63.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15951.921 E(kin)=2655.569 temperature=149.881 | | Etotal =-18607.490 grad(E)=19.815 E(BOND)=1316.629 E(ANGL)=824.856 | | E(DIHE)=2864.983 E(IMPR)=177.190 E(VDW )=1407.331 E(ELEC)=-25265.005 | | E(HARM)=0.000 E(CDIH)=12.328 E(NCS )=0.000 E(NOE )=54.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15756.035 E(kin)=2717.468 temperature=153.375 | | Etotal =-18473.503 grad(E)=19.993 E(BOND)=1329.922 E(ANGL)=833.639 | | E(DIHE)=2852.806 E(IMPR)=184.420 E(VDW )=1344.339 E(ELEC)=-25086.969 | | E(HARM)=0.000 E(CDIH)=10.439 E(NCS )=0.000 E(NOE )=57.902 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.794 E(kin)=32.685 temperature=1.845 | | Etotal =139.279 grad(E)=0.382 E(BOND)=26.342 E(ANGL)=30.528 | | E(DIHE)=4.722 E(IMPR)=6.572 E(VDW )=19.429 E(ELEC)=95.161 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=5.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16006.287 E(kin)=2669.133 temperature=150.647 | | Etotal =-18675.420 grad(E)=19.443 E(BOND)=1319.855 E(ANGL)=787.729 | | E(DIHE)=2850.702 E(IMPR)=173.286 E(VDW )=1540.942 E(ELEC)=-25414.414 | | E(HARM)=0.000 E(CDIH)=8.089 E(NCS )=0.000 E(NOE )=58.392 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15969.604 E(kin)=2664.148 temperature=150.366 | | Etotal =-18633.751 grad(E)=19.613 E(BOND)=1320.600 E(ANGL)=806.927 | | E(DIHE)=2853.893 E(IMPR)=177.140 E(VDW )=1508.637 E(ELEC)=-25366.383 | | E(HARM)=0.000 E(CDIH)=9.114 E(NCS )=0.000 E(NOE )=56.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.371 E(kin)=15.623 temperature=0.882 | | Etotal =24.312 grad(E)=0.179 E(BOND)=16.936 E(ANGL)=15.306 | | E(DIHE)=3.513 E(IMPR)=6.207 E(VDW )=41.403 E(ELEC)=55.850 | | E(HARM)=0.000 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=2.518 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15862.820 E(kin)=2690.808 temperature=151.870 | | Etotal =-18553.627 grad(E)=19.803 E(BOND)=1325.261 E(ANGL)=820.283 | | E(DIHE)=2853.349 E(IMPR)=180.780 E(VDW )=1426.488 E(ELEC)=-25226.676 | | E(HARM)=0.000 E(CDIH)=9.776 E(NCS )=0.000 E(NOE )=57.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.776 E(kin)=36.972 temperature=2.087 | | Etotal =128.120 grad(E)=0.354 E(BOND)=22.630 E(ANGL)=27.596 | | E(DIHE)=4.197 E(IMPR)=7.356 E(VDW )=88.285 E(ELEC)=160.017 | | E(HARM)=0.000 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=4.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16085.412 E(kin)=2663.155 temperature=150.310 | | Etotal =-18748.567 grad(E)=19.409 E(BOND)=1307.472 E(ANGL)=795.142 | | E(DIHE)=2849.963 E(IMPR)=179.754 E(VDW )=1468.326 E(ELEC)=-25404.686 | | E(HARM)=0.000 E(CDIH)=7.356 E(NCS )=0.000 E(NOE )=48.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16033.746 E(kin)=2667.262 temperature=150.541 | | Etotal =-18701.008 grad(E)=19.525 E(BOND)=1314.293 E(ANGL)=804.387 | | E(DIHE)=2846.837 E(IMPR)=178.402 E(VDW )=1503.127 E(ELEC)=-25415.255 | | E(HARM)=0.000 E(CDIH)=9.346 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)=19.880 E(kin)=15.545 temperature=0.877 | | Etotal =28.669 grad(E)=0.155 E(BOND)=12.721 E(ANGL)=12.282 | | E(DIHE)=3.537 E(IMPR)=5.773 E(VDW )=18.903 E(ELEC)=22.503 | | E(HARM)=0.000 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=4.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15919.795 E(kin)=2682.959 temperature=151.427 | | Etotal =-18602.754 grad(E)=19.710 E(BOND)=1321.605 E(ANGL)=814.984 | | E(DIHE)=2851.179 E(IMPR)=179.987 E(VDW )=1452.034 E(ELEC)=-25289.536 | | E(HARM)=0.000 E(CDIH)=9.633 E(NCS )=0.000 E(NOE )=57.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.315 E(kin)=33.392 temperature=1.885 | | Etotal =126.665 grad(E)=0.329 E(BOND)=20.544 E(ANGL)=24.781 | | E(DIHE)=5.034 E(IMPR)=6.960 E(VDW )=81.367 E(ELEC)=158.562 | | E(HARM)=0.000 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=4.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16075.749 E(kin)=2642.370 temperature=149.136 | | Etotal =-18718.119 grad(E)=19.323 E(BOND)=1318.956 E(ANGL)=784.587 | | E(DIHE)=2847.046 E(IMPR)=187.295 E(VDW )=1455.177 E(ELEC)=-25379.866 | | E(HARM)=0.000 E(CDIH)=10.026 E(NCS )=0.000 E(NOE )=58.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16073.107 E(kin)=2655.948 temperature=149.903 | | Etotal =-18729.056 grad(E)=19.447 E(BOND)=1310.287 E(ANGL)=799.300 | | E(DIHE)=2844.250 E(IMPR)=176.447 E(VDW )=1460.015 E(ELEC)=-25386.914 | | E(HARM)=0.000 E(CDIH)=9.912 E(NCS )=0.000 E(NOE )=57.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.072 E(kin)=16.891 temperature=0.953 | | Etotal =17.233 grad(E)=0.170 E(BOND)=14.585 E(ANGL)=14.000 | | E(DIHE)=3.257 E(IMPR)=6.022 E(VDW )=13.092 E(ELEC)=14.900 | | E(HARM)=0.000 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=4.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15958.123 E(kin)=2676.206 temperature=151.046 | | Etotal =-18634.330 grad(E)=19.644 E(BOND)=1318.775 E(ANGL)=811.063 | | E(DIHE)=2849.447 E(IMPR)=179.102 E(VDW )=1454.029 E(ELEC)=-25313.880 | | E(HARM)=0.000 E(CDIH)=9.703 E(NCS )=0.000 E(NOE )=57.432 | | 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 200 steps ----------------------- | E(kin)+E(total)=146.182 E(kin)=32.317 temperature=1.824 | | Etotal =122.875 grad(E)=0.319 E(BOND)=19.843 E(ANGL)=23.574 | | E(DIHE)=5.537 E(IMPR)=6.910 E(VDW )=70.853 E(ELEC)=143.840 | | E(HARM)=0.000 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=4.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 velocity [A/ps] : -0.00388 -0.00158 -0.02016 ang. mom. [amu A/ps] : 37085.85597 -27963.57067 29769.98714 kin. ener. [Kcal/mol] : 0.15065 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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)=-16471.053 E(kin)=2212.233 temperature=124.859 | | Etotal =-18683.286 grad(E)=19.531 E(BOND)=1318.956 E(ANGL)=813.314 | | E(DIHE)=2847.046 E(IMPR)=193.402 E(VDW )=1455.177 E(ELEC)=-25379.866 | | E(HARM)=0.000 E(CDIH)=10.026 E(NCS )=0.000 E(NOE )=58.659 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16919.681 E(kin)=2253.703 temperature=127.200 | | Etotal =-19173.383 grad(E)=17.943 E(BOND)=1228.045 E(ANGL)=706.620 | | E(DIHE)=2848.912 E(IMPR)=153.167 E(VDW )=1518.398 E(ELEC)=-25683.257 | | E(HARM)=0.000 E(CDIH)=7.771 E(NCS )=0.000 E(NOE )=46.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16763.985 E(kin)=2269.817 temperature=128.109 | | Etotal =-19033.803 grad(E)=18.340 E(BOND)=1225.505 E(ANGL)=741.373 | | E(DIHE)=2851.407 E(IMPR)=159.199 E(VDW )=1436.605 E(ELEC)=-25512.160 | | E(HARM)=0.000 E(CDIH)=7.996 E(NCS )=0.000 E(NOE )=56.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.507 E(kin)=35.271 temperature=1.991 | | Etotal =111.294 grad(E)=0.352 E(BOND)=19.934 E(ANGL)=25.822 | | E(DIHE)=3.205 E(IMPR)=7.990 E(VDW )=44.489 E(ELEC)=104.087 | | E(HARM)=0.000 E(CDIH)=1.067 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 | ------------------------------------------------------------------------------- NBONDS: found 772903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17025.273 E(kin)=2229.595 temperature=125.839 | | Etotal =-19254.869 grad(E)=17.604 E(BOND)=1214.612 E(ANGL)=720.268 | | E(DIHE)=2852.157 E(IMPR)=146.670 E(VDW )=1627.105 E(ELEC)=-25878.914 | | E(HARM)=0.000 E(CDIH)=6.507 E(NCS )=0.000 E(NOE )=56.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16973.238 E(kin)=2226.894 temperature=125.687 | | Etotal =-19200.131 grad(E)=17.914 E(BOND)=1205.110 E(ANGL)=715.851 | | E(DIHE)=2850.900 E(IMPR)=156.874 E(VDW )=1577.017 E(ELEC)=-25769.392 | | E(HARM)=0.000 E(CDIH)=9.047 E(NCS )=0.000 E(NOE )=54.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.220 E(kin)=17.769 temperature=1.003 | | Etotal =31.665 grad(E)=0.190 E(BOND)=13.763 E(ANGL)=12.917 | | E(DIHE)=2.042 E(IMPR)=7.343 E(VDW )=23.982 E(ELEC)=52.811 | | E(HARM)=0.000 E(CDIH)=1.423 E(NCS )=0.000 E(NOE )=4.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16868.612 E(kin)=2248.355 temperature=126.898 | | Etotal =-19116.967 grad(E)=18.127 E(BOND)=1215.308 E(ANGL)=728.612 | | E(DIHE)=2851.154 E(IMPR)=158.037 E(VDW )=1506.811 E(ELEC)=-25640.776 | | E(HARM)=0.000 E(CDIH)=8.521 E(NCS )=0.000 E(NOE )=55.367 | | E(COUP)=0.000 E(CARB)=0.000 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)=144.508 E(kin)=35.221 temperature=1.988 | | Etotal =116.665 grad(E)=0.354 E(BOND)=19.935 E(ANGL)=24.076 | | E(DIHE)=2.699 E(IMPR)=7.761 E(VDW )=78.779 E(ELEC)=152.819 | | E(HARM)=0.000 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=4.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17035.054 E(kin)=2226.746 temperature=125.678 | | Etotal =-19261.800 grad(E)=17.757 E(BOND)=1192.192 E(ANGL)=707.692 | | E(DIHE)=2858.824 E(IMPR)=157.444 E(VDW )=1516.602 E(ELEC)=-25758.364 | | E(HARM)=0.000 E(CDIH)=10.588 E(NCS )=0.000 E(NOE )=53.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17027.850 E(kin)=2216.093 temperature=125.077 | | Etotal =-19243.942 grad(E)=17.816 E(BOND)=1200.226 E(ANGL)=702.777 | | E(DIHE)=2850.352 E(IMPR)=157.688 E(VDW )=1577.220 E(ELEC)=-25796.969 | | E(HARM)=0.000 E(CDIH)=8.617 E(NCS )=0.000 E(NOE )=56.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.110 E(kin)=15.278 temperature=0.862 | | Etotal =16.602 grad(E)=0.197 E(BOND)=16.432 E(ANGL)=13.771 | | E(DIHE)=4.528 E(IMPR)=5.701 E(VDW )=38.446 E(ELEC)=39.936 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=2.806 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16921.691 E(kin)=2237.601 temperature=126.291 | | Etotal =-19159.292 grad(E)=18.023 E(BOND)=1210.280 E(ANGL)=720.001 | | E(DIHE)=2850.887 E(IMPR)=157.920 E(VDW )=1530.280 E(ELEC)=-25692.840 | | E(HARM)=0.000 E(CDIH)=8.553 E(NCS )=0.000 E(NOE )=55.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.889 E(kin)=33.706 temperature=1.902 | | Etotal =112.909 grad(E)=0.344 E(BOND)=20.136 E(ANGL)=24.453 | | E(DIHE)=3.440 E(IMPR)=7.142 E(VDW )=75.708 E(ELEC)=146.704 | | E(HARM)=0.000 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=3.775 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17024.547 E(kin)=2232.693 temperature=126.014 | | Etotal =-19257.240 grad(E)=17.722 E(BOND)=1191.822 E(ANGL)=720.244 | | E(DIHE)=2841.210 E(IMPR)=157.243 E(VDW )=1511.216 E(ELEC)=-25742.374 | | E(HARM)=0.000 E(CDIH)=9.035 E(NCS )=0.000 E(NOE )=54.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17036.909 E(kin)=2213.671 temperature=124.941 | | Etotal =-19250.580 grad(E)=17.786 E(BOND)=1197.954 E(ANGL)=699.053 | | E(DIHE)=2849.988 E(IMPR)=156.348 E(VDW )=1513.500 E(ELEC)=-25734.335 | | E(HARM)=0.000 E(CDIH)=9.730 E(NCS )=0.000 E(NOE )=57.182 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.255 E(kin)=13.499 temperature=0.762 | | Etotal =14.740 grad(E)=0.150 E(BOND)=14.689 E(ANGL)=12.525 | | E(DIHE)=5.514 E(IMPR)=6.277 E(VDW )=9.006 E(ELEC)=16.969 | | E(HARM)=0.000 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=2.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16950.496 E(kin)=2231.619 temperature=125.954 | | Etotal =-19182.114 grad(E)=17.964 E(BOND)=1207.199 E(ANGL)=714.764 | | E(DIHE)=2850.662 E(IMPR)=157.527 E(VDW )=1526.085 E(ELEC)=-25703.214 | | E(HARM)=0.000 E(CDIH)=8.847 E(NCS )=0.000 E(NOE )=56.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.056 E(kin)=31.702 temperature=1.789 | | Etotal =105.727 grad(E)=0.324 E(BOND)=19.661 E(ANGL)=23.874 | | E(DIHE)=4.078 E(IMPR)=6.970 E(VDW )=66.120 E(ELEC)=128.594 | | E(HARM)=0.000 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=3.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 velocity [A/ps] : 0.00732 0.02119 -0.01765 ang. mom. [amu A/ps] : -23014.69400-115729.12462 72961.95703 kin. ener. [Kcal/mol] : 0.28907 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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)=-17436.723 E(kin)=1797.295 temperature=101.440 | | Etotal =-19234.018 grad(E)=17.843 E(BOND)=1191.822 E(ANGL)=743.466 | | E(DIHE)=2841.210 E(IMPR)=157.243 E(VDW )=1511.216 E(ELEC)=-25742.374 | | E(HARM)=0.000 E(CDIH)=9.035 E(NCS )=0.000 E(NOE )=54.363 | | 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 774424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17918.136 E(kin)=1796.933 temperature=101.420 | | Etotal =-19715.070 grad(E)=16.130 E(BOND)=1114.190 E(ANGL)=617.649 | | E(DIHE)=2850.789 E(IMPR)=132.452 E(VDW )=1506.100 E(ELEC)=-26003.388 | | E(HARM)=0.000 E(CDIH)=10.401 E(NCS )=0.000 E(NOE )=56.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17737.763 E(kin)=1830.107 temperature=103.292 | | Etotal =-19567.870 grad(E)=16.427 E(BOND)=1116.607 E(ANGL)=637.177 | | E(DIHE)=2846.967 E(IMPR)=139.065 E(VDW )=1495.308 E(ELEC)=-25870.253 | | E(HARM)=0.000 E(CDIH)=9.333 E(NCS )=0.000 E(NOE )=57.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.433 E(kin)=28.781 temperature=1.624 | | Etotal =116.748 grad(E)=0.360 E(BOND)=26.185 E(ANGL)=26.880 | | E(DIHE)=5.205 E(IMPR)=6.089 E(VDW )=8.787 E(ELEC)=73.999 | | E(HARM)=0.000 E(CDIH)=1.334 E(NCS )=0.000 E(NOE )=2.613 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17993.817 E(kin)=1786.952 temperature=100.856 | | Etotal =-19780.769 grad(E)=15.793 E(BOND)=1082.381 E(ANGL)=617.391 | | E(DIHE)=2843.766 E(IMPR)=131.153 E(VDW )=1633.992 E(ELEC)=-26156.647 | | E(HARM)=0.000 E(CDIH)=7.429 E(NCS )=0.000 E(NOE )=59.766 | | 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)=-17967.273 E(kin)=1780.635 temperature=100.500 | | Etotal =-19747.908 grad(E)=15.930 E(BOND)=1094.732 E(ANGL)=604.114 | | E(DIHE)=2844.823 E(IMPR)=132.297 E(VDW )=1582.245 E(ELEC)=-26069.708 | | E(HARM)=0.000 E(CDIH)=8.757 E(NCS )=0.000 E(NOE )=54.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.009 E(kin)=10.814 temperature=0.610 | | Etotal =15.773 grad(E)=0.096 E(BOND)=17.028 E(ANGL)=8.691 | | E(DIHE)=3.829 E(IMPR)=5.553 E(VDW )=36.970 E(ELEC)=50.238 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=2.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17852.518 E(kin)=1805.371 temperature=101.896 | | Etotal =-19657.889 grad(E)=16.179 E(BOND)=1105.669 E(ANGL)=620.646 | | E(DIHE)=2845.895 E(IMPR)=135.681 E(VDW )=1538.777 E(ELEC)=-25969.981 | | E(HARM)=0.000 E(CDIH)=9.045 E(NCS )=0.000 E(NOE )=56.379 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.692 E(kin)=32.932 temperature=1.859 | | Etotal =122.650 grad(E)=0.362 E(BOND)=24.647 E(ANGL)=25.929 | | E(DIHE)=4.693 E(IMPR)=6.739 E(VDW )=51.103 E(ELEC)=118.091 | | E(HARM)=0.000 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=3.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18025.127 E(kin)=1778.923 temperature=100.403 | | Etotal =-19804.049 grad(E)=15.812 E(BOND)=1085.889 E(ANGL)=597.348 | | E(DIHE)=2840.343 E(IMPR)=134.315 E(VDW )=1627.237 E(ELEC)=-26155.727 | | E(HARM)=0.000 E(CDIH)=10.404 E(NCS )=0.000 E(NOE )=56.142 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18008.891 E(kin)=1775.275 temperature=100.197 | | Etotal =-19784.165 grad(E)=15.846 E(BOND)=1091.658 E(ANGL)=611.752 | | E(DIHE)=2839.908 E(IMPR)=133.944 E(VDW )=1639.826 E(ELEC)=-26166.864 | | E(HARM)=0.000 E(CDIH)=8.210 E(NCS )=0.000 E(NOE )=57.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.001 E(kin)=10.268 temperature=0.580 | | Etotal =14.228 grad(E)=0.100 E(BOND)=16.158 E(ANGL)=12.601 | | E(DIHE)=2.148 E(IMPR)=3.893 E(VDW )=9.835 E(ELEC)=19.543 | | E(HARM)=0.000 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=3.881 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17904.642 E(kin)=1795.339 temperature=101.330 | | Etotal =-19699.981 grad(E)=16.068 E(BOND)=1100.999 E(ANGL)=617.681 | | E(DIHE)=2843.899 E(IMPR)=135.102 E(VDW )=1572.460 E(ELEC)=-26035.609 | | E(HARM)=0.000 E(CDIH)=8.767 E(NCS )=0.000 E(NOE )=56.720 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.950 E(kin)=30.975 temperature=1.748 | | Etotal =116.789 grad(E)=0.340 E(BOND)=23.143 E(ANGL)=22.775 | | E(DIHE)=4.918 E(IMPR)=6.000 E(VDW )=63.580 E(ELEC)=134.307 | | E(HARM)=0.000 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=3.418 | | 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 777491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18012.541 E(kin)=1762.842 temperature=99.496 | | Etotal =-19775.383 grad(E)=16.020 E(BOND)=1104.703 E(ANGL)=612.914 | | E(DIHE)=2839.202 E(IMPR)=131.761 E(VDW )=1626.003 E(ELEC)=-26154.582 | | E(HARM)=0.000 E(CDIH)=8.509 E(NCS )=0.000 E(NOE )=56.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18028.344 E(kin)=1770.385 temperature=99.921 | | Etotal =-19798.730 grad(E)=15.802 E(BOND)=1085.931 E(ANGL)=613.074 | | E(DIHE)=2845.005 E(IMPR)=132.727 E(VDW )=1600.689 E(ELEC)=-26140.438 | | E(HARM)=0.000 E(CDIH)=8.194 E(NCS )=0.000 E(NOE )=56.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.519 E(kin)=12.821 temperature=0.724 | | Etotal =15.421 grad(E)=0.160 E(BOND)=17.804 E(ANGL)=9.825 | | E(DIHE)=4.340 E(IMPR)=5.214 E(VDW )=18.255 E(ELEC)=22.598 | | E(HARM)=0.000 E(CDIH)=1.074 E(NCS )=0.000 E(NOE )=1.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17935.568 E(kin)=1789.101 temperature=100.978 | | Etotal =-19724.668 grad(E)=16.001 E(BOND)=1097.232 E(ANGL)=616.529 | | E(DIHE)=2844.176 E(IMPR)=134.508 E(VDW )=1579.517 E(ELEC)=-26061.816 | | E(HARM)=0.000 E(CDIH)=8.624 E(NCS )=0.000 E(NOE )=56.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.533 E(kin)=29.621 temperature=1.672 | | Etotal =110.079 grad(E)=0.326 E(BOND)=22.881 E(ANGL)=20.424 | | E(DIHE)=4.804 E(IMPR)=5.904 E(VDW )=57.136 E(ELEC)=125.367 | | E(HARM)=0.000 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=3.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 velocity [A/ps] : 0.01361 -0.02174 0.01532 ang. mom. [amu A/ps] : 114678.05931 -5161.18989 -20122.34555 kin. ener. [Kcal/mol] : 0.31706 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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)=-18432.452 E(kin)=1342.931 temperature=75.796 | | Etotal =-19775.383 grad(E)=16.020 E(BOND)=1104.703 E(ANGL)=612.914 | | E(DIHE)=2839.202 E(IMPR)=131.761 E(VDW )=1626.003 E(ELEC)=-26154.582 | | E(HARM)=0.000 E(CDIH)=8.509 E(NCS )=0.000 E(NOE )=56.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18920.931 E(kin)=1349.975 temperature=76.193 | | Etotal =-20270.906 grad(E)=14.162 E(BOND)=1004.927 E(ANGL)=520.373 | | E(DIHE)=2834.223 E(IMPR)=112.205 E(VDW )=1664.509 E(ELEC)=-26472.995 | | E(HARM)=0.000 E(CDIH)=8.723 E(NCS )=0.000 E(NOE )=57.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18746.258 E(kin)=1388.837 temperature=78.387 | | Etotal =-20135.095 grad(E)=14.265 E(BOND)=1012.117 E(ANGL)=543.772 | | E(DIHE)=2838.524 E(IMPR)=118.198 E(VDW )=1608.370 E(ELEC)=-26316.989 | | E(HARM)=0.000 E(CDIH)=7.623 E(NCS )=0.000 E(NOE )=53.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.993 E(kin)=36.442 temperature=2.057 | | Etotal =122.078 grad(E)=0.553 E(BOND)=21.222 E(ANGL)=25.566 | | E(DIHE)=2.719 E(IMPR)=5.982 E(VDW )=33.005 E(ELEC)=101.037 | | E(HARM)=0.000 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=1.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18998.333 E(kin)=1331.610 temperature=75.157 | | Etotal =-20329.943 grad(E)=13.524 E(BOND)=995.073 E(ANGL)=507.133 | | E(DIHE)=2834.334 E(IMPR)=116.903 E(VDW )=1740.555 E(ELEC)=-26587.291 | | E(HARM)=0.000 E(CDIH)=7.924 E(NCS )=0.000 E(NOE )=55.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18972.212 E(kin)=1337.092 temperature=75.466 | | Etotal =-20309.304 grad(E)=13.710 E(BOND)=995.202 E(ANGL)=515.787 | | E(DIHE)=2832.232 E(IMPR)=114.061 E(VDW )=1703.641 E(ELEC)=-26533.364 | | E(HARM)=0.000 E(CDIH)=6.908 E(NCS )=0.000 E(NOE )=56.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.731 E(kin)=17.728 temperature=1.001 | | Etotal =23.591 grad(E)=0.364 E(BOND)=14.312 E(ANGL)=15.937 | | E(DIHE)=1.713 E(IMPR)=2.923 E(VDW )=28.422 E(ELEC)=43.852 | | E(HARM)=0.000 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=1.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18859.235 E(kin)=1362.964 temperature=76.926 | | Etotal =-20222.200 grad(E)=13.987 E(BOND)=1003.660 E(ANGL)=529.779 | | E(DIHE)=2835.378 E(IMPR)=116.129 E(VDW )=1656.005 E(ELEC)=-26425.177 | | E(HARM)=0.000 E(CDIH)=7.265 E(NCS )=0.000 E(NOE )=54.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.564 E(kin)=38.607 temperature=2.179 | | Etotal =123.762 grad(E)=0.545 E(BOND)=19.978 E(ANGL)=25.487 | | E(DIHE)=3.881 E(IMPR)=5.142 E(VDW )=56.725 E(ELEC)=133.305 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=2.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19020.339 E(kin)=1348.739 temperature=76.123 | | Etotal =-20369.078 grad(E)=13.241 E(BOND)=978.921 E(ANGL)=496.165 | | E(DIHE)=2846.887 E(IMPR)=110.594 E(VDW )=1681.943 E(ELEC)=-26547.295 | | E(HARM)=0.000 E(CDIH)=9.556 E(NCS )=0.000 E(NOE )=54.150 | | 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)=-18997.098 E(kin)=1331.875 temperature=75.172 | | Etotal =-20328.973 grad(E)=13.659 E(BOND)=990.973 E(ANGL)=507.906 | | E(DIHE)=2838.854 E(IMPR)=112.998 E(VDW )=1706.195 E(ELEC)=-26547.387 | | E(HARM)=0.000 E(CDIH)=8.030 E(NCS )=0.000 E(NOE )=53.458 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.237 E(kin)=13.774 temperature=0.777 | | Etotal =19.279 grad(E)=0.255 E(BOND)=15.493 E(ANGL)=13.507 | | E(DIHE)=5.330 E(IMPR)=3.961 E(VDW )=23.333 E(ELEC)=20.882 | | E(HARM)=0.000 E(CDIH)=0.856 E(NCS )=0.000 E(NOE )=2.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18905.189 E(kin)=1352.601 temperature=76.341 | | Etotal =-20257.791 grad(E)=13.878 E(BOND)=999.431 E(ANGL)=522.488 | | E(DIHE)=2836.537 E(IMPR)=115.085 E(VDW )=1672.735 E(ELEC)=-26465.914 | | E(HARM)=0.000 E(CDIH)=7.520 E(NCS )=0.000 E(NOE )=54.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.075 E(kin)=35.661 temperature=2.013 | | Etotal =113.440 grad(E)=0.493 E(BOND)=19.541 E(ANGL)=24.499 | | E(DIHE)=4.711 E(IMPR)=5.004 E(VDW )=53.725 E(ELEC)=123.739 | | E(HARM)=0.000 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=2.238 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18983.060 E(kin)=1345.009 temperature=75.913 | | Etotal =-20328.069 grad(E)=13.703 E(BOND)=996.412 E(ANGL)=516.677 | | E(DIHE)=2837.087 E(IMPR)=115.918 E(VDW )=1676.853 E(ELEC)=-26534.995 | | E(HARM)=0.000 E(CDIH)=9.201 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)=-18989.741 E(kin)=1324.627 temperature=74.763 | | Etotal =-20314.368 grad(E)=13.670 E(BOND)=995.490 E(ANGL)=510.459 | | E(DIHE)=2841.910 E(IMPR)=113.202 E(VDW )=1693.666 E(ELEC)=-26532.813 | | E(HARM)=0.000 E(CDIH)=7.922 E(NCS )=0.000 E(NOE )=55.796 | | 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)=15.865 E(kin)=11.260 temperature=0.636 | | Etotal =15.174 grad(E)=0.130 E(BOND)=12.541 E(ANGL)=7.465 | | E(DIHE)=2.871 E(IMPR)=3.470 E(VDW )=11.178 E(ELEC)=14.215 | | E(HARM)=0.000 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=1.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18926.327 E(kin)=1345.608 temperature=75.947 | | Etotal =-20271.935 grad(E)=13.826 E(BOND)=998.446 E(ANGL)=519.481 | | E(DIHE)=2837.880 E(IMPR)=114.615 E(VDW )=1677.968 E(ELEC)=-26482.638 | | E(HARM)=0.000 E(CDIH)=7.620 E(NCS )=0.000 E(NOE )=54.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.617 E(kin)=33.648 temperature=1.899 | | Etotal =101.534 grad(E)=0.441 E(BOND)=18.128 E(ANGL)=22.163 | | E(DIHE)=4.911 E(IMPR)=4.739 E(VDW )=47.730 E(ELEC)=111.234 | | E(HARM)=0.000 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=2.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 velocity [A/ps] : -0.00553 0.00080 -0.03234 ang. mom. [amu A/ps] : -87501.51771 97537.15365 28716.62917 kin. ener. [Kcal/mol] : 0.38254 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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)=-19441.719 E(kin)=886.350 temperature=50.026 | | Etotal =-20328.069 grad(E)=13.703 E(BOND)=996.412 E(ANGL)=516.677 | | E(DIHE)=2837.087 E(IMPR)=115.918 E(VDW )=1676.853 E(ELEC)=-26534.995 | | E(HARM)=0.000 E(CDIH)=9.201 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 | ------------------------------------------------------------------------------- NBONDS: found 783716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19902.239 E(kin)=906.088 temperature=51.140 | | Etotal =-20808.327 grad(E)=11.193 E(BOND)=896.632 E(ANGL)=413.897 | | E(DIHE)=2839.434 E(IMPR)=91.566 E(VDW )=1694.685 E(ELEC)=-26804.021 | | E(HARM)=0.000 E(CDIH)=8.044 E(NCS )=0.000 E(NOE )=51.436 | | 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)=-19730.273 E(kin)=942.019 temperature=53.168 | | Etotal =-20672.292 grad(E)=11.764 E(BOND)=913.915 E(ANGL)=437.748 | | E(DIHE)=2835.928 E(IMPR)=97.270 E(VDW )=1649.867 E(ELEC)=-26667.494 | | E(HARM)=0.000 E(CDIH)=7.693 E(NCS )=0.000 E(NOE )=52.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.059 E(kin)=31.123 temperature=1.757 | | Etotal =117.904 grad(E)=0.524 E(BOND)=27.168 E(ANGL)=19.954 | | E(DIHE)=2.750 E(IMPR)=6.137 E(VDW )=18.472 E(ELEC)=75.921 | | E(HARM)=0.000 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=1.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19973.192 E(kin)=895.547 temperature=50.545 | | Etotal =-20868.739 grad(E)=10.953 E(BOND)=914.674 E(ANGL)=399.022 | | E(DIHE)=2829.635 E(IMPR)=94.035 E(VDW )=1851.933 E(ELEC)=-27023.243 | | E(HARM)=0.000 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=57.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19943.961 E(kin)=894.083 temperature=50.462 | | Etotal =-20838.044 grad(E)=11.131 E(BOND)=894.798 E(ANGL)=412.579 | | E(DIHE)=2832.422 E(IMPR)=92.316 E(VDW )=1786.317 E(ELEC)=-26918.107 | | E(HARM)=0.000 E(CDIH)=7.783 E(NCS )=0.000 E(NOE )=53.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.776 E(kin)=10.189 temperature=0.575 | | Etotal =20.305 grad(E)=0.195 E(BOND)=17.498 E(ANGL)=8.515 | | E(DIHE)=3.230 E(IMPR)=2.436 E(VDW )=44.402 E(ELEC)=58.611 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=1.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19837.117 E(kin)=918.051 temperature=51.815 | | Etotal =-20755.168 grad(E)=11.448 E(BOND)=904.357 E(ANGL)=425.164 | | E(DIHE)=2834.175 E(IMPR)=94.793 E(VDW )=1718.092 E(ELEC)=-26792.801 | | E(HARM)=0.000 E(CDIH)=7.738 E(NCS )=0.000 E(NOE )=53.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.833 E(kin)=33.327 temperature=1.881 | | Etotal =118.428 grad(E)=0.506 E(BOND)=24.769 E(ANGL)=19.842 | | E(DIHE)=3.474 E(IMPR)=5.286 E(VDW )=76.230 E(ELEC)=142.483 | | E(HARM)=0.000 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=1.794 | | 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 784912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19972.901 E(kin)=893.160 temperature=50.410 | | Etotal =-20866.061 grad(E)=11.112 E(BOND)=901.493 E(ANGL)=417.149 | | E(DIHE)=2831.090 E(IMPR)=85.796 E(VDW )=1769.990 E(ELEC)=-26933.303 | | E(HARM)=0.000 E(CDIH)=6.608 E(NCS )=0.000 E(NOE )=55.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19978.122 E(kin)=886.124 temperature=50.013 | | Etotal =-20864.247 grad(E)=11.030 E(BOND)=894.939 E(ANGL)=411.648 | | E(DIHE)=2830.274 E(IMPR)=92.706 E(VDW )=1813.935 E(ELEC)=-26967.624 | | E(HARM)=0.000 E(CDIH)=6.809 E(NCS )=0.000 E(NOE )=53.066 | | 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)=7.600 E(kin)=10.336 temperature=0.583 | | Etotal =12.186 grad(E)=0.150 E(BOND)=15.059 E(ANGL)=7.310 | | E(DIHE)=2.274 E(IMPR)=2.672 E(VDW )=27.898 E(ELEC)=41.132 | | E(HARM)=0.000 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=2.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19884.119 E(kin)=907.409 temperature=51.215 | | Etotal =-20791.528 grad(E)=11.308 E(BOND)=901.217 E(ANGL)=420.658 | | E(DIHE)=2832.875 E(IMPR)=94.097 E(VDW )=1750.040 E(ELEC)=-26851.075 | | E(HARM)=0.000 E(CDIH)=7.428 E(NCS )=0.000 E(NOE )=53.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.153 E(kin)=31.664 temperature=1.787 | | Etotal =109.744 grad(E)=0.466 E(BOND)=22.457 E(ANGL)=17.913 | | E(DIHE)=3.627 E(IMPR)=4.688 E(VDW )=78.580 E(ELEC)=144.534 | | E(HARM)=0.000 E(CDIH)=1.180 E(NCS )=0.000 E(NOE )=2.246 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 785801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19959.641 E(kin)=875.114 temperature=49.392 | | Etotal =-20834.755 grad(E)=11.290 E(BOND)=907.922 E(ANGL)=417.632 | | E(DIHE)=2823.691 E(IMPR)=93.620 E(VDW )=1729.998 E(ELEC)=-26872.573 | | E(HARM)=0.000 E(CDIH)=8.792 E(NCS )=0.000 E(NOE )=56.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19973.468 E(kin)=883.994 temperature=49.893 | | Etotal =-20857.462 grad(E)=11.041 E(BOND)=888.863 E(ANGL)=414.619 | | E(DIHE)=2828.472 E(IMPR)=92.141 E(VDW )=1747.211 E(ELEC)=-26888.887 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=52.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.441 E(kin)=7.940 temperature=0.448 | | Etotal =12.407 grad(E)=0.148 E(BOND)=16.271 E(ANGL)=7.374 | | E(DIHE)=3.111 E(IMPR)=4.009 E(VDW )=10.604 E(ELEC)=25.146 | | E(HARM)=0.000 E(CDIH)=0.774 E(NCS )=0.000 E(NOE )=3.403 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19906.456 E(kin)=901.555 temperature=50.884 | | Etotal =-20808.011 grad(E)=11.241 E(BOND)=898.129 E(ANGL)=419.149 | | E(DIHE)=2831.774 E(IMPR)=93.608 E(VDW )=1749.333 E(ELEC)=-26860.528 | | E(HARM)=0.000 E(CDIH)=7.368 E(NCS )=0.000 E(NOE )=53.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.991 E(kin)=29.504 temperature=1.665 | | Etotal =99.430 grad(E)=0.426 E(BOND)=21.749 E(ANGL)=16.158 | | E(DIHE)=3.990 E(IMPR)=4.606 E(VDW )=68.269 E(ELEC)=126.861 | | E(HARM)=0.000 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=2.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 velocity [A/ps] : 0.01177 0.00964 -0.00647 ang. mom. [amu A/ps] : -43194.76945 -67207.36970 -2703.69448 kin. ener. [Kcal/mol] : 0.09714 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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)=-20391.942 E(kin)=442.812 temperature=24.993 | | Etotal =-20834.755 grad(E)=11.290 E(BOND)=907.922 E(ANGL)=417.632 | | E(DIHE)=2823.691 E(IMPR)=93.620 E(VDW )=1729.998 E(ELEC)=-26872.573 | | E(HARM)=0.000 E(CDIH)=8.792 E(NCS )=0.000 E(NOE )=56.164 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20860.306 E(kin)=458.911 temperature=25.901 | | Etotal =-21319.216 grad(E)=7.900 E(BOND)=798.808 E(ANGL)=324.616 | | E(DIHE)=2822.445 E(IMPR)=72.573 E(VDW )=1765.795 E(ELEC)=-27162.753 | | E(HARM)=0.000 E(CDIH)=6.189 E(NCS )=0.000 E(NOE )=53.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20688.023 E(kin)=500.083 temperature=28.225 | | Etotal =-21188.106 grad(E)=8.583 E(BOND)=802.381 E(ANGL)=344.866 | | E(DIHE)=2824.605 E(IMPR)=76.168 E(VDW )=1732.338 E(ELEC)=-27027.565 | | E(HARM)=0.000 E(CDIH)=6.633 E(NCS )=0.000 E(NOE )=52.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.158 E(kin)=31.777 temperature=1.794 | | Etotal =116.134 grad(E)=0.722 E(BOND)=20.336 E(ANGL)=20.208 | | E(DIHE)=1.020 E(IMPR)=4.400 E(VDW )=16.134 E(ELEC)=95.732 | | E(HARM)=0.000 E(CDIH)=0.578 E(NCS )=0.000 E(NOE )=1.865 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 786990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20916.631 E(kin)=446.128 temperature=25.180 | | Etotal =-21362.759 grad(E)=7.518 E(BOND)=807.243 E(ANGL)=309.617 | | E(DIHE)=2821.958 E(IMPR)=71.453 E(VDW )=1879.242 E(ELEC)=-27313.446 | | E(HARM)=0.000 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=54.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20893.504 E(kin)=449.349 temperature=25.361 | | Etotal =-21342.854 grad(E)=7.753 E(BOND)=787.802 E(ANGL)=322.440 | | E(DIHE)=2822.163 E(IMPR)=71.004 E(VDW )=1829.595 E(ELEC)=-27234.140 | | E(HARM)=0.000 E(CDIH)=6.549 E(NCS )=0.000 E(NOE )=51.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.256 E(kin)=9.589 temperature=0.541 | | Etotal =16.583 grad(E)=0.286 E(BOND)=13.071 E(ANGL)=7.630 | | E(DIHE)=1.632 E(IMPR)=2.335 E(VDW )=36.300 E(ELEC)=51.341 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=1.389 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20790.764 E(kin)=474.716 temperature=26.793 | | Etotal =-21265.480 grad(E)=8.168 E(BOND)=795.091 E(ANGL)=333.653 | | E(DIHE)=2823.384 E(IMPR)=73.586 E(VDW )=1780.966 E(ELEC)=-27130.852 | | E(HARM)=0.000 E(CDIH)=6.591 E(NCS )=0.000 E(NOE )=52.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.648 E(kin)=34.559 temperature=1.951 | | Etotal =113.436 grad(E)=0.688 E(BOND)=18.583 E(ANGL)=18.948 | | E(DIHE)=1.828 E(IMPR)=4.367 E(VDW )=56.158 E(ELEC)=128.719 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=1.685 | | 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 787715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20915.112 E(kin)=449.422 temperature=25.366 | | Etotal =-21364.535 grad(E)=7.526 E(BOND)=796.334 E(ANGL)=315.956 | | E(DIHE)=2826.221 E(IMPR)=69.946 E(VDW )=1818.137 E(ELEC)=-27249.991 | | E(HARM)=0.000 E(CDIH)=6.847 E(NCS )=0.000 E(NOE )=52.014 | | 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)=-20920.243 E(kin)=442.916 temperature=24.998 | | Etotal =-21363.159 grad(E)=7.641 E(BOND)=785.953 E(ANGL)=317.750 | | E(DIHE)=2822.449 E(IMPR)=71.212 E(VDW )=1848.634 E(ELEC)=-27268.341 | | E(HARM)=0.000 E(CDIH)=7.241 E(NCS )=0.000 E(NOE )=51.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.622 E(kin)=6.487 temperature=0.366 | | Etotal =7.261 grad(E)=0.160 E(BOND)=11.339 E(ANGL)=5.185 | | E(DIHE)=1.328 E(IMPR)=1.377 E(VDW )=17.146 E(ELEC)=17.887 | | E(HARM)=0.000 E(CDIH)=0.752 E(NCS )=0.000 E(NOE )=1.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20833.923 E(kin)=464.116 temperature=26.195 | | Etotal =-21298.039 grad(E)=7.992 E(BOND)=792.045 E(ANGL)=328.352 | | E(DIHE)=2823.072 E(IMPR)=72.795 E(VDW )=1803.522 E(ELEC)=-27176.682 | | E(HARM)=0.000 E(CDIH)=6.808 E(NCS )=0.000 E(NOE )=52.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.236 E(kin)=32.171 temperature=1.816 | | Etotal =103.520 grad(E)=0.622 E(BOND)=17.077 E(ANGL)=17.450 | | E(DIHE)=1.735 E(IMPR)=3.821 E(VDW )=56.728 E(ELEC)=123.907 | | E(HARM)=0.000 E(CDIH)=0.744 E(NCS )=0.000 E(NOE )=1.552 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 788761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20890.774 E(kin)=430.450 temperature=24.295 | | Etotal =-21321.223 grad(E)=8.012 E(BOND)=799.961 E(ANGL)=331.265 | | E(DIHE)=2829.742 E(IMPR)=76.242 E(VDW )=1798.682 E(ELEC)=-27214.353 | | E(HARM)=0.000 E(CDIH)=8.447 E(NCS )=0.000 E(NOE )=48.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20905.738 E(kin)=439.756 temperature=24.820 | | Etotal =-21345.494 grad(E)=7.704 E(BOND)=785.363 E(ANGL)=321.876 | | E(DIHE)=2827.123 E(IMPR)=70.882 E(VDW )=1793.466 E(ELEC)=-27202.627 | | E(HARM)=0.000 E(CDIH)=6.748 E(NCS )=0.000 E(NOE )=51.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.353 E(kin)=4.590 temperature=0.259 | | Etotal =8.904 grad(E)=0.129 E(BOND)=11.321 E(ANGL)=4.146 | | E(DIHE)=2.078 E(IMPR)=2.877 E(VDW )=10.360 E(ELEC)=14.343 | | E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=1.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20851.877 E(kin)=458.026 temperature=25.851 | | Etotal =-21309.903 grad(E)=7.920 E(BOND)=790.375 E(ANGL)=326.733 | | E(DIHE)=2824.085 E(IMPR)=72.317 E(VDW )=1801.008 E(ELEC)=-27183.168 | | E(HARM)=0.000 E(CDIH)=6.793 E(NCS )=0.000 E(NOE )=51.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.710 E(kin)=29.879 temperature=1.686 | | Etotal =92.083 grad(E)=0.556 E(BOND)=16.098 E(ANGL)=15.510 | | E(DIHE)=2.533 E(IMPR)=3.702 E(VDW )=49.591 E(ELEC)=108.131 | | E(HARM)=0.000 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=1.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.61695 -22.77328 10.41982 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= 17832 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21321.223 grad(E)=8.012 E(BOND)=799.961 E(ANGL)=331.265 | | E(DIHE)=2829.742 E(IMPR)=76.242 E(VDW )=1798.682 E(ELEC)=-27214.353 | | E(HARM)=0.000 E(CDIH)=8.447 E(NCS )=0.000 E(NOE )=48.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21329.118 grad(E)=7.779 E(BOND)=796.217 E(ANGL)=327.931 | | E(DIHE)=2829.721 E(IMPR)=75.563 E(VDW )=1798.572 E(ELEC)=-27214.325 | | E(HARM)=0.000 E(CDIH)=8.408 E(NCS )=0.000 E(NOE )=48.796 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21389.630 grad(E)=5.798 E(BOND)=766.615 E(ANGL)=302.992 | | E(DIHE)=2829.569 E(IMPR)=70.679 E(VDW )=1797.665 E(ELEC)=-27214.081 | | E(HARM)=0.000 E(CDIH)=8.100 E(NCS )=0.000 E(NOE )=48.831 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21458.253 grad(E)=4.156 E(BOND)=723.574 E(ANGL)=281.151 | | E(DIHE)=2829.487 E(IMPR)=68.512 E(VDW )=1795.889 E(ELEC)=-27213.441 | | E(HARM)=0.000 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=48.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21484.408 grad(E)=6.007 E(BOND)=699.697 E(ANGL)=272.139 | | E(DIHE)=2829.182 E(IMPR)=77.906 E(VDW )=1793.281 E(ELEC)=-27212.936 | | E(HARM)=0.000 E(CDIH)=7.235 E(NCS )=0.000 E(NOE )=49.087 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21486.817 grad(E)=4.563 E(BOND)=703.422 E(ANGL)=273.722 | | E(DIHE)=2829.234 E(IMPR)=69.657 E(VDW )=1793.833 E(ELEC)=-27213.049 | | E(HARM)=0.000 E(CDIH)=7.309 E(NCS )=0.000 E(NOE )=49.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21519.774 grad(E)=2.358 E(BOND)=690.558 E(ANGL)=264.811 | | E(DIHE)=2829.049 E(IMPR)=61.724 E(VDW )=1790.849 E(ELEC)=-27213.092 | | E(HARM)=0.000 E(CDIH)=7.083 E(NCS )=0.000 E(NOE )=49.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21520.566 grad(E)=2.659 E(BOND)=690.312 E(ANGL)=264.051 | | E(DIHE)=2829.032 E(IMPR)=62.444 E(VDW )=1790.356 E(ELEC)=-27213.101 | | E(HARM)=0.000 E(CDIH)=7.054 E(NCS )=0.000 E(NOE )=49.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21533.789 grad(E)=2.271 E(BOND)=686.417 E(ANGL)=260.925 | | E(DIHE)=2829.200 E(IMPR)=59.438 E(VDW )=1787.989 E(ELEC)=-27214.350 | | E(HARM)=0.000 E(CDIH)=7.117 E(NCS )=0.000 E(NOE )=49.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21534.109 grad(E)=2.639 E(BOND)=686.052 E(ANGL)=260.585 | | E(DIHE)=2829.247 E(IMPR)=60.364 E(VDW )=1787.574 E(ELEC)=-27214.577 | | E(HARM)=0.000 E(CDIH)=7.135 E(NCS )=0.000 E(NOE )=49.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21547.189 grad(E)=2.949 E(BOND)=681.902 E(ANGL)=257.118 | | E(DIHE)=2829.291 E(IMPR)=61.294 E(VDW )=1783.791 E(ELEC)=-27217.688 | | E(HARM)=0.000 E(CDIH)=7.304 E(NCS )=0.000 E(NOE )=49.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21547.194 grad(E)=2.893 E(BOND)=681.930 E(ANGL)=257.157 | | E(DIHE)=2829.290 E(IMPR)=61.105 E(VDW )=1783.860 E(ELEC)=-27217.629 | | E(HARM)=0.000 E(CDIH)=7.300 E(NCS )=0.000 E(NOE )=49.793 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21564.610 grad(E)=1.760 E(BOND)=680.032 E(ANGL)=254.126 | | E(DIHE)=2829.029 E(IMPR)=57.097 E(VDW )=1779.623 E(ELEC)=-27221.849 | | E(HARM)=0.000 E(CDIH)=7.277 E(NCS )=0.000 E(NOE )=50.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21566.748 grad(E)=2.206 E(BOND)=681.000 E(ANGL)=253.755 | | E(DIHE)=2828.958 E(IMPR)=58.303 E(VDW )=1777.678 E(ELEC)=-27223.921 | | E(HARM)=0.000 E(CDIH)=7.275 E(NCS )=0.000 E(NOE )=50.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21581.632 grad(E)=1.732 E(BOND)=680.032 E(ANGL)=249.657 | | E(DIHE)=2828.825 E(IMPR)=57.404 E(VDW )=1773.947 E(ELEC)=-27228.698 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=50.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21583.208 grad(E)=2.306 E(BOND)=681.250 E(ANGL)=248.817 | | E(DIHE)=2828.803 E(IMPR)=59.196 E(VDW )=1772.415 E(ELEC)=-27230.823 | | E(HARM)=0.000 E(CDIH)=6.847 E(NCS )=0.000 E(NOE )=50.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21600.486 grad(E)=2.914 E(BOND)=682.959 E(ANGL)=245.393 | | E(DIHE)=2828.665 E(IMPR)=59.784 E(VDW )=1767.655 E(ELEC)=-27241.835 | | E(HARM)=0.000 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=50.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21600.529 grad(E)=3.063 E(BOND)=683.245 E(ANGL)=245.368 | | E(DIHE)=2828.661 E(IMPR)=60.279 E(VDW )=1767.437 E(ELEC)=-27242.406 | | E(HARM)=0.000 E(CDIH)=6.629 E(NCS )=0.000 E(NOE )=50.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21610.774 grad(E)=3.714 E(BOND)=687.181 E(ANGL)=245.786 | | E(DIHE)=2828.418 E(IMPR)=63.345 E(VDW )=1763.695 E(ELEC)=-27256.105 | | E(HARM)=0.000 E(CDIH)=6.615 E(NCS )=0.000 E(NOE )=50.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-21612.826 grad(E)=2.483 E(BOND)=685.283 E(ANGL)=245.095 | | E(DIHE)=2828.474 E(IMPR)=58.947 E(VDW )=1764.640 E(ELEC)=-27252.143 | | E(HARM)=0.000 E(CDIH)=6.607 E(NCS )=0.000 E(NOE )=50.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-21624.835 grad(E)=1.674 E(BOND)=685.227 E(ANGL)=244.331 | | E(DIHE)=2828.283 E(IMPR)=56.555 E(VDW )=1763.178 E(ELEC)=-27259.305 | | E(HARM)=0.000 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=50.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-21628.557 grad(E)=2.256 E(BOND)=687.886 E(ANGL)=244.751 | | E(DIHE)=2828.141 E(IMPR)=57.677 E(VDW )=1762.106 E(ELEC)=-27266.068 | | E(HARM)=0.000 E(CDIH)=6.612 E(NCS )=0.000 E(NOE )=50.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-21632.780 grad(E)=3.555 E(BOND)=691.822 E(ANGL)=243.990 | | E(DIHE)=2827.679 E(IMPR)=61.904 E(VDW )=1760.997 E(ELEC)=-27276.215 | | E(HARM)=0.000 E(CDIH)=6.658 E(NCS )=0.000 E(NOE )=50.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-21636.312 grad(E)=1.918 E(BOND)=689.254 E(ANGL)=243.803 | | E(DIHE)=2827.848 E(IMPR)=56.602 E(VDW )=1761.327 E(ELEC)=-27272.136 | | E(HARM)=0.000 E(CDIH)=6.628 E(NCS )=0.000 E(NOE )=50.362 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21643.329 grad(E)=1.406 E(BOND)=688.767 E(ANGL)=242.548 | | E(DIHE)=2827.565 E(IMPR)=55.356 E(VDW )=1760.939 E(ELEC)=-27275.459 | | E(HARM)=0.000 E(CDIH)=6.618 E(NCS )=0.000 E(NOE )=50.338 | | E(COUP)=0.000 E(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 =-21643.804 grad(E)=1.764 E(BOND)=689.109 E(ANGL)=242.427 | | E(DIHE)=2827.481 E(IMPR)=55.947 E(VDW )=1760.855 E(ELEC)=-27276.575 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=50.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21650.999 grad(E)=1.832 E(BOND)=687.451 E(ANGL)=241.658 | | E(DIHE)=2827.111 E(IMPR)=55.356 E(VDW )=1760.757 E(ELEC)=-27280.116 | | E(HARM)=0.000 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=50.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21651.133 grad(E)=2.100 E(BOND)=687.373 E(ANGL)=241.660 | | E(DIHE)=2827.057 E(IMPR)=55.917 E(VDW )=1760.767 E(ELEC)=-27280.668 | | E(HARM)=0.000 E(CDIH)=6.534 E(NCS )=0.000 E(NOE )=50.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21660.035 grad(E)=1.518 E(BOND)=685.226 E(ANGL)=241.414 | | E(DIHE)=2826.512 E(IMPR)=54.950 E(VDW )=1760.921 E(ELEC)=-27285.569 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=50.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21660.463 grad(E)=1.846 E(BOND)=685.100 E(ANGL)=241.679 | | E(DIHE)=2826.374 E(IMPR)=55.797 E(VDW )=1761.033 E(ELEC)=-27286.902 | | E(HARM)=0.000 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=50.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21669.029 grad(E)=1.279 E(BOND)=683.409 E(ANGL)=241.239 | | E(DIHE)=2826.067 E(IMPR)=54.804 E(VDW )=1761.767 E(ELEC)=-27292.505 | | E(HARM)=0.000 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=49.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21669.345 grad(E)=1.517 E(BOND)=683.522 E(ANGL)=241.404 | | E(DIHE)=2826.008 E(IMPR)=55.391 E(VDW )=1761.997 E(ELEC)=-27293.805 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=49.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21673.343 grad(E)=2.385 E(BOND)=682.522 E(ANGL)=240.904 | | E(DIHE)=2825.744 E(IMPR)=56.225 E(VDW )=1763.118 E(ELEC)=-27297.803 | | E(HARM)=0.000 E(CDIH)=6.267 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21673.843 grad(E)=1.749 E(BOND)=682.456 E(ANGL)=240.819 | | E(DIHE)=2825.804 E(IMPR)=55.087 E(VDW )=1762.808 E(ELEC)=-27296.805 | | E(HARM)=0.000 E(CDIH)=6.272 E(NCS )=0.000 E(NOE )=49.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21678.417 grad(E)=1.351 E(BOND)=681.944 E(ANGL)=240.593 | | E(DIHE)=2825.685 E(IMPR)=53.586 E(VDW )=1763.838 E(ELEC)=-27299.908 | | E(HARM)=0.000 E(CDIH)=6.240 E(NCS )=0.000 E(NOE )=49.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21678.418 grad(E)=1.373 E(BOND)=681.951 E(ANGL)=240.600 | | E(DIHE)=2825.684 E(IMPR)=53.608 E(VDW )=1763.857 E(ELEC)=-27299.961 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=49.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21683.118 grad(E)=1.057 E(BOND)=680.783 E(ANGL)=240.070 | | E(DIHE)=2825.761 E(IMPR)=52.855 E(VDW )=1764.585 E(ELEC)=-27302.911 | | E(HARM)=0.000 E(CDIH)=6.166 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= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-21686.883 grad(E)=1.582 E(BOND)=680.580 E(ANGL)=240.418 | | E(DIHE)=2825.989 E(IMPR)=53.053 E(VDW )=1766.283 E(ELEC)=-27308.792 | | E(HARM)=0.000 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=49.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-21687.514 grad(E)=3.604 E(BOND)=683.247 E(ANGL)=240.941 | | E(DIHE)=2825.804 E(IMPR)=59.320 E(VDW )=1769.453 E(ELEC)=-27321.960 | | E(HARM)=0.000 E(CDIH)=6.016 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= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-21691.279 grad(E)=1.710 E(BOND)=681.394 E(ANGL)=240.309 | | E(DIHE)=2825.866 E(IMPR)=53.340 E(VDW )=1767.833 E(ELEC)=-27315.644 | | E(HARM)=0.000 E(CDIH)=6.027 E(NCS )=0.000 E(NOE )=49.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21696.892 grad(E)=1.126 E(BOND)=683.090 E(ANGL)=239.716 | | E(DIHE)=2825.757 E(IMPR)=52.853 E(VDW )=1769.545 E(ELEC)=-27323.628 | | E(HARM)=0.000 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=49.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21697.357 grad(E)=1.413 E(BOND)=684.238 E(ANGL)=239.806 | | E(DIHE)=2825.733 E(IMPR)=53.434 E(VDW )=1770.257 E(ELEC)=-27326.672 | | E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=49.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21702.527 grad(E)=1.121 E(BOND)=685.283 E(ANGL)=238.899 | | E(DIHE)=2825.652 E(IMPR)=53.031 E(VDW )=1771.915 E(ELEC)=-27333.284 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=49.997 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21702.862 grad(E)=1.414 E(BOND)=685.972 E(ANGL)=238.814 | | E(DIHE)=2825.658 E(IMPR)=53.604 E(VDW )=1772.503 E(ELEC)=-27335.443 | | E(HARM)=0.000 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=50.065 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21706.299 grad(E)=2.221 E(BOND)=687.286 E(ANGL)=237.538 | | E(DIHE)=2825.340 E(IMPR)=54.885 E(VDW )=1775.178 E(ELEC)=-27342.797 | | E(HARM)=0.000 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=50.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-21706.863 grad(E)=1.568 E(BOND)=686.584 E(ANGL)=237.692 | | E(DIHE)=2825.419 E(IMPR)=53.633 E(VDW )=1774.409 E(ELEC)=-27340.795 | | E(HARM)=0.000 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=50.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21710.414 grad(E)=1.353 E(BOND)=687.448 E(ANGL)=236.939 | | E(DIHE)=2825.272 E(IMPR)=53.079 E(VDW )=1776.593 E(ELEC)=-27346.136 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=50.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21710.460 grad(E)=1.206 E(BOND)=687.279 E(ANGL)=236.967 | | E(DIHE)=2825.282 E(IMPR)=52.879 E(VDW )=1776.363 E(ELEC)=-27345.598 | | E(HARM)=0.000 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=50.410 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21713.611 grad(E)=0.891 E(BOND)=687.168 E(ANGL)=236.690 | | E(DIHE)=2825.304 E(IMPR)=52.253 E(VDW )=1777.602 E(ELEC)=-27349.056 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=50.447 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =-21714.557 grad(E)=1.301 E(BOND)=687.609 E(ANGL)=236.839 | | E(DIHE)=2825.339 E(IMPR)=52.588 E(VDW )=1778.803 E(ELEC)=-27352.245 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=50.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-21717.731 grad(E)=1.610 E(BOND)=687.641 E(ANGL)=237.494 | | E(DIHE)=2825.437 E(IMPR)=52.890 E(VDW )=1781.343 E(ELEC)=-27359.045 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=50.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21717.900 grad(E)=1.293 E(BOND)=687.509 E(ANGL)=237.283 | | E(DIHE)=2825.414 E(IMPR)=52.328 E(VDW )=1780.859 E(ELEC)=-27357.798 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=50.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21722.391 grad(E)=0.888 E(BOND)=686.334 E(ANGL)=237.035 | | E(DIHE)=2825.450 E(IMPR)=51.644 E(VDW )=1783.079 E(ELEC)=-27362.352 | | E(HARM)=0.000 E(CDIH)=5.997 E(NCS )=0.000 E(NOE )=50.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21723.060 grad(E)=1.181 E(BOND)=686.291 E(ANGL)=237.307 | | E(DIHE)=2825.488 E(IMPR)=51.959 E(VDW )=1784.400 E(ELEC)=-27364.906 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=50.398 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21725.521 grad(E)=1.905 E(BOND)=684.705 E(ANGL)=235.702 | | E(DIHE)=2825.312 E(IMPR)=53.582 E(VDW )=1787.790 E(ELEC)=-27369.152 | | E(HARM)=0.000 E(CDIH)=6.215 E(NCS )=0.000 E(NOE )=50.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21726.074 grad(E)=1.287 E(BOND)=684.919 E(ANGL)=236.001 | | E(DIHE)=2825.358 E(IMPR)=52.298 E(VDW )=1786.743 E(ELEC)=-27367.883 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=50.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21728.453 grad(E)=1.215 E(BOND)=683.865 E(ANGL)=235.036 | | E(DIHE)=2825.158 E(IMPR)=52.420 E(VDW )=1789.377 E(ELEC)=-27370.947 | | E(HARM)=0.000 E(CDIH)=6.330 E(NCS )=0.000 E(NOE )=50.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21728.563 grad(E)=0.978 E(BOND)=683.930 E(ANGL)=235.131 | | E(DIHE)=2825.190 E(IMPR)=52.085 E(VDW )=1788.907 E(ELEC)=-27370.415 | | E(HARM)=0.000 E(CDIH)=6.294 E(NCS )=0.000 E(NOE )=50.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21730.662 grad(E)=0.716 E(BOND)=683.441 E(ANGL)=235.054 | | E(DIHE)=2825.006 E(IMPR)=51.734 E(VDW )=1790.299 E(ELEC)=-27372.765 | | E(HARM)=0.000 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=50.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21731.229 grad(E)=1.030 E(BOND)=683.338 E(ANGL)=235.209 | | E(DIHE)=2824.859 E(IMPR)=52.080 E(VDW )=1791.522 E(ELEC)=-27374.776 | | E(HARM)=0.000 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=50.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21732.688 grad(E)=1.726 E(BOND)=683.757 E(ANGL)=235.831 | | E(DIHE)=2824.645 E(IMPR)=52.976 E(VDW )=1794.260 E(ELEC)=-27380.491 | | E(HARM)=0.000 E(CDIH)=6.155 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= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-21733.064 grad(E)=1.144 E(BOND)=683.498 E(ANGL)=235.544 | | E(DIHE)=2824.708 E(IMPR)=52.111 E(VDW )=1793.391 E(ELEC)=-27378.710 | | E(HARM)=0.000 E(CDIH)=6.189 E(NCS )=0.000 E(NOE )=50.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21735.455 grad(E)=0.760 E(BOND)=683.972 E(ANGL)=235.728 | | E(DIHE)=2824.640 E(IMPR)=51.629 E(VDW )=1795.282 E(ELEC)=-27382.962 | | E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=50.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-21735.696 grad(E)=0.970 E(BOND)=684.358 E(ANGL)=235.941 | | E(DIHE)=2824.619 E(IMPR)=51.866 E(VDW )=1796.124 E(ELEC)=-27384.806 | | E(HARM)=0.000 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=50.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21738.350 grad(E)=0.663 E(BOND)=684.583 E(ANGL)=235.471 | | E(DIHE)=2824.515 E(IMPR)=51.482 E(VDW )=1798.147 E(ELEC)=-27388.725 | | E(HARM)=0.000 E(CDIH)=6.127 E(NCS )=0.000 E(NOE )=50.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-21738.865 grad(E)=0.897 E(BOND)=685.150 E(ANGL)=235.453 | | E(DIHE)=2824.466 E(IMPR)=51.705 E(VDW )=1799.561 E(ELEC)=-27391.372 | | E(HARM)=0.000 E(CDIH)=6.155 E(NCS )=0.000 E(NOE )=50.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0004 ----------------------- | Etotal =-21740.968 grad(E)=1.370 E(BOND)=685.829 E(ANGL)=235.202 | | E(DIHE)=2824.452 E(IMPR)=52.126 E(VDW )=1802.605 E(ELEC)=-27397.297 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=49.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21741.079 grad(E)=1.108 E(BOND)=685.583 E(ANGL)=235.176 | | E(DIHE)=2824.449 E(IMPR)=51.770 E(VDW )=1802.035 E(ELEC)=-27396.214 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=49.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21742.812 grad(E)=1.181 E(BOND)=686.771 E(ANGL)=235.161 | | E(DIHE)=2824.403 E(IMPR)=51.821 E(VDW )=1804.538 E(ELEC)=-27401.592 | | E(HARM)=0.000 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=49.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21742.897 grad(E)=0.950 E(BOND)=686.487 E(ANGL)=235.117 | | E(DIHE)=2824.409 E(IMPR)=51.551 E(VDW )=1804.082 E(ELEC)=-27400.633 | | E(HARM)=0.000 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=49.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21744.851 grad(E)=0.676 E(BOND)=687.143 E(ANGL)=234.957 | | E(DIHE)=2824.424 E(IMPR)=51.168 E(VDW )=1805.497 E(ELEC)=-27404.139 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=49.916 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21745.371 grad(E)=0.954 E(BOND)=687.997 E(ANGL)=235.036 | | E(DIHE)=2824.456 E(IMPR)=51.399 E(VDW )=1806.734 E(ELEC)=-27407.106 | | E(HARM)=0.000 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=49.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-21746.645 grad(E)=1.601 E(BOND)=688.842 E(ANGL)=234.809 | | E(DIHE)=2824.277 E(IMPR)=52.182 E(VDW )=1809.556 E(ELEC)=-27412.423 | | E(HARM)=0.000 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=49.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-21747.038 grad(E)=1.033 E(BOND)=688.421 E(ANGL)=234.793 | | E(DIHE)=2824.330 E(IMPR)=51.382 E(VDW )=1808.615 E(ELEC)=-27410.687 | | E(HARM)=0.000 E(CDIH)=6.291 E(NCS )=0.000 E(NOE )=49.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21748.895 grad(E)=0.781 E(BOND)=688.103 E(ANGL)=234.549 | | E(DIHE)=2824.062 E(IMPR)=51.226 E(VDW )=1810.604 E(ELEC)=-27413.512 | | E(HARM)=0.000 E(CDIH)=6.308 E(NCS )=0.000 E(NOE )=49.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21748.920 grad(E)=0.873 E(BOND)=688.107 E(ANGL)=234.548 | | E(DIHE)=2824.029 E(IMPR)=51.334 E(VDW )=1810.869 E(ELEC)=-27413.878 | | E(HARM)=0.000 E(CDIH)=6.312 E(NCS )=0.000 E(NOE )=49.759 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21750.786 grad(E)=0.615 E(BOND)=687.165 E(ANGL)=234.601 | | E(DIHE)=2823.826 E(IMPR)=51.106 E(VDW )=1812.580 E(ELEC)=-27416.064 | | E(HARM)=0.000 E(CDIH)=6.255 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21751.134 grad(E)=0.840 E(BOND)=686.791 E(ANGL)=234.804 | | E(DIHE)=2823.703 E(IMPR)=51.375 E(VDW )=1813.733 E(ELEC)=-27417.494 | | E(HARM)=0.000 E(CDIH)=6.221 E(NCS )=0.000 E(NOE )=49.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21752.526 grad(E)=1.170 E(BOND)=686.328 E(ANGL)=235.399 | | E(DIHE)=2823.332 E(IMPR)=52.074 E(VDW )=1816.520 E(ELEC)=-27422.206 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=49.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21752.689 grad(E)=0.860 E(BOND)=686.332 E(ANGL)=235.188 | | E(DIHE)=2823.420 E(IMPR)=51.596 E(VDW )=1815.828 E(ELEC)=-27421.057 | | E(HARM)=0.000 E(CDIH)=6.252 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21754.206 grad(E)=0.743 E(BOND)=686.466 E(ANGL)=235.486 | | E(DIHE)=2823.282 E(IMPR)=51.447 E(VDW )=1818.046 E(ELEC)=-27425.109 | | E(HARM)=0.000 E(CDIH)=6.381 E(NCS )=0.000 E(NOE )=49.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-21754.207 grad(E)=0.725 E(BOND)=686.454 E(ANGL)=235.474 | | E(DIHE)=2823.284 E(IMPR)=51.430 E(VDW )=1817.993 E(ELEC)=-27425.014 | | E(HARM)=0.000 E(CDIH)=6.377 E(NCS )=0.000 E(NOE )=49.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21755.634 grad(E)=0.653 E(BOND)=686.251 E(ANGL)=235.301 | | E(DIHE)=2823.248 E(IMPR)=51.237 E(VDW )=1819.565 E(ELEC)=-27427.502 | | E(HARM)=0.000 E(CDIH)=6.428 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= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-21755.799 grad(E)=0.899 E(BOND)=686.293 E(ANGL)=235.311 | | E(DIHE)=2823.235 E(IMPR)=51.401 E(VDW )=1820.324 E(ELEC)=-27428.681 | | E(HARM)=0.000 E(CDIH)=6.457 E(NCS )=0.000 E(NOE )=49.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21756.785 grad(E)=1.173 E(BOND)=686.141 E(ANGL)=235.232 | | E(DIHE)=2823.080 E(IMPR)=51.632 E(VDW )=1822.796 E(ELEC)=-27432.076 | | E(HARM)=0.000 E(CDIH)=6.454 E(NCS )=0.000 E(NOE )=49.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-21756.952 grad(E)=0.813 E(BOND)=686.119 E(ANGL)=235.211 | | E(DIHE)=2823.120 E(IMPR)=51.251 E(VDW )=1822.106 E(ELEC)=-27431.142 | | E(HARM)=0.000 E(CDIH)=6.454 E(NCS )=0.000 E(NOE )=49.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21758.376 grad(E)=0.569 E(BOND)=685.881 E(ANGL)=235.040 | | E(DIHE)=2822.926 E(IMPR)=51.031 E(VDW )=1823.629 E(ELEC)=-27433.289 | | E(HARM)=0.000 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=50.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-21758.881 grad(E)=0.791 E(BOND)=685.951 E(ANGL)=235.066 | | E(DIHE)=2822.732 E(IMPR)=51.201 E(VDW )=1825.260 E(ELEC)=-27435.533 | | E(HARM)=0.000 E(CDIH)=6.350 E(NCS )=0.000 E(NOE )=50.093 | | E(COUP)=0.000 E(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 =-21759.687 grad(E)=1.431 E(BOND)=686.959 E(ANGL)=235.097 | | E(DIHE)=2822.653 E(IMPR)=51.945 E(VDW )=1828.427 E(ELEC)=-27441.418 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=50.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-21760.056 grad(E)=0.872 E(BOND)=686.492 E(ANGL)=235.014 | | E(DIHE)=2822.676 E(IMPR)=51.221 E(VDW )=1827.275 E(ELEC)=-27439.307 | | E(HARM)=0.000 E(CDIH)=6.348 E(NCS )=0.000 E(NOE )=50.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21761.355 grad(E)=0.632 E(BOND)=687.420 E(ANGL)=235.061 | | E(DIHE)=2822.706 E(IMPR)=51.051 E(VDW )=1829.434 E(ELEC)=-27443.771 | | E(HARM)=0.000 E(CDIH)=6.380 E(NCS )=0.000 E(NOE )=50.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21761.370 grad(E)=0.699 E(BOND)=687.563 E(ANGL)=235.089 | | E(DIHE)=2822.710 E(IMPR)=51.108 E(VDW )=1829.693 E(ELEC)=-27444.299 | | E(HARM)=0.000 E(CDIH)=6.384 E(NCS )=0.000 E(NOE )=50.382 | | E(COUP)=0.000 E(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 =-21762.564 grad(E)=0.487 E(BOND)=687.912 E(ANGL)=235.046 | | E(DIHE)=2822.603 E(IMPR)=50.977 E(VDW )=1831.401 E(ELEC)=-27447.352 | | E(HARM)=0.000 E(CDIH)=6.380 E(NCS )=0.000 E(NOE )=50.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-21762.804 grad(E)=0.666 E(BOND)=688.325 E(ANGL)=235.110 | | E(DIHE)=2822.540 E(IMPR)=51.173 E(VDW )=1832.599 E(ELEC)=-27449.461 | | E(HARM)=0.000 E(CDIH)=6.379 E(NCS )=0.000 E(NOE )=50.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-21764.293 grad(E)=0.696 E(BOND)=688.199 E(ANGL)=234.675 | | E(DIHE)=2822.516 E(IMPR)=51.121 E(VDW )=1835.275 E(ELEC)=-27453.048 | | E(HARM)=0.000 E(CDIH)=6.364 E(NCS )=0.000 E(NOE )=50.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21764.324 grad(E)=0.805 E(BOND)=688.245 E(ANGL)=234.648 | | E(DIHE)=2822.515 E(IMPR)=51.205 E(VDW )=1835.730 E(ELEC)=-27453.647 | | E(HARM)=0.000 E(CDIH)=6.362 E(NCS )=0.000 E(NOE )=50.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21764.964 grad(E)=1.333 E(BOND)=688.563 E(ANGL)=234.164 | | E(DIHE)=2822.558 E(IMPR)=51.738 E(VDW )=1838.923 E(ELEC)=-27457.975 | | E(HARM)=0.000 E(CDIH)=6.410 E(NCS )=0.000 E(NOE )=50.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-21765.287 grad(E)=0.792 E(BOND)=688.370 E(ANGL)=234.284 | | E(DIHE)=2822.540 E(IMPR)=51.136 E(VDW )=1837.741 E(ELEC)=-27456.391 | | E(HARM)=0.000 E(CDIH)=6.392 E(NCS )=0.000 E(NOE )=50.640 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21766.610 grad(E)=0.528 E(BOND)=688.535 E(ANGL)=233.905 | | E(DIHE)=2822.549 E(IMPR)=50.942 E(VDW )=1839.701 E(ELEC)=-27459.325 | | E(HARM)=0.000 E(CDIH)=6.439 E(NCS )=0.000 E(NOE )=50.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-21766.874 grad(E)=0.706 E(BOND)=688.860 E(ANGL)=233.784 | | E(DIHE)=2822.562 E(IMPR)=51.066 E(VDW )=1841.070 E(ELEC)=-27461.340 | | E(HARM)=0.000 E(CDIH)=6.475 E(NCS )=0.000 E(NOE )=50.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-21767.858 grad(E)=1.002 E(BOND)=688.919 E(ANGL)=233.715 | | E(DIHE)=2822.591 E(IMPR)=51.402 E(VDW )=1843.716 E(ELEC)=-27465.257 | | E(HARM)=0.000 E(CDIH)=6.443 E(NCS )=0.000 E(NOE )=50.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-21767.906 grad(E)=0.814 E(BOND)=688.870 E(ANGL)=233.699 | | E(DIHE)=2822.584 E(IMPR)=51.194 E(VDW )=1843.241 E(ELEC)=-27464.562 | | E(HARM)=0.000 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=50.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21769.013 grad(E)=0.603 E(BOND)=688.695 E(ANGL)=233.718 | | E(DIHE)=2822.696 E(IMPR)=51.027 E(VDW )=1845.366 E(ELEC)=-27467.486 | | E(HARM)=0.000 E(CDIH)=6.410 E(NCS )=0.000 E(NOE )=50.560 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21769.019 grad(E)=0.647 E(BOND)=688.701 E(ANGL)=233.732 | | E(DIHE)=2822.705 E(IMPR)=51.059 E(VDW )=1845.536 E(ELEC)=-27467.716 | | E(HARM)=0.000 E(CDIH)=6.408 E(NCS )=0.000 E(NOE )=50.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21769.998 grad(E)=0.478 E(BOND)=688.306 E(ANGL)=233.515 | | E(DIHE)=2822.772 E(IMPR)=50.816 E(VDW )=1846.973 E(ELEC)=-27469.303 | | E(HARM)=0.000 E(CDIH)=6.436 E(NCS )=0.000 E(NOE )=50.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-21770.175 grad(E)=0.666 E(BOND)=688.166 E(ANGL)=233.452 | | E(DIHE)=2822.825 E(IMPR)=50.896 E(VDW )=1847.909 E(ELEC)=-27470.322 | | E(HARM)=0.000 E(CDIH)=6.455 E(NCS )=0.000 E(NOE )=50.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-21771.267 grad(E)=0.754 E(BOND)=687.779 E(ANGL)=233.284 | | E(DIHE)=2822.669 E(IMPR)=50.907 E(VDW )=1850.245 E(ELEC)=-27472.979 | | E(HARM)=0.000 E(CDIH)=6.501 E(NCS )=0.000 E(NOE )=50.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21771.270 grad(E)=0.713 E(BOND)=687.784 E(ANGL)=233.284 | | E(DIHE)=2822.677 E(IMPR)=50.872 E(VDW )=1850.119 E(ELEC)=-27472.839 | | E(HARM)=0.000 E(CDIH)=6.498 E(NCS )=0.000 E(NOE )=50.335 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21772.319 grad(E)=0.693 E(BOND)=687.767 E(ANGL)=233.478 | | E(DIHE)=2822.487 E(IMPR)=50.804 E(VDW )=1852.356 E(ELEC)=-27475.907 | | E(HARM)=0.000 E(CDIH)=6.452 E(NCS )=0.000 E(NOE )=50.245 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21772.320 grad(E)=0.664 E(BOND)=687.758 E(ANGL)=233.464 | | E(DIHE)=2822.494 E(IMPR)=50.780 E(VDW )=1852.263 E(ELEC)=-27475.782 | | E(HARM)=0.000 E(CDIH)=6.454 E(NCS )=0.000 E(NOE )=50.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21773.409 grad(E)=0.651 E(BOND)=688.021 E(ANGL)=233.722 | | E(DIHE)=2822.415 E(IMPR)=50.815 E(VDW )=1854.066 E(ELEC)=-27478.999 | | E(HARM)=0.000 E(CDIH)=6.366 E(NCS )=0.000 E(NOE )=50.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-21773.453 grad(E)=0.794 E(BOND)=688.145 E(ANGL)=233.823 | | E(DIHE)=2822.397 E(IMPR)=50.941 E(VDW )=1854.515 E(ELEC)=-27479.791 | | E(HARM)=0.000 E(CDIH)=6.345 E(NCS )=0.000 E(NOE )=50.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21774.253 grad(E)=0.899 E(BOND)=688.926 E(ANGL)=233.957 | | E(DIHE)=2822.228 E(IMPR)=51.260 E(VDW )=1856.733 E(ELEC)=-27483.753 | | E(HARM)=0.000 E(CDIH)=6.304 E(NCS )=0.000 E(NOE )=50.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21774.329 grad(E)=0.670 E(BOND)=688.707 E(ANGL)=233.900 | | E(DIHE)=2822.265 E(IMPR)=51.007 E(VDW )=1856.225 E(ELEC)=-27482.854 | | E(HARM)=0.000 E(CDIH)=6.313 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21775.287 grad(E)=0.458 E(BOND)=688.996 E(ANGL)=233.542 | | E(DIHE)=2822.092 E(IMPR)=50.973 E(VDW )=1857.398 E(ELEC)=-27484.697 | | E(HARM)=0.000 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=50.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-21775.679 grad(E)=0.609 E(BOND)=689.580 E(ANGL)=233.290 | | E(DIHE)=2821.898 E(IMPR)=51.203 E(VDW )=1858.788 E(ELEC)=-27486.844 | | E(HARM)=0.000 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=50.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-21776.447 grad(E)=1.013 E(BOND)=689.806 E(ANGL)=233.222 | | E(DIHE)=2821.814 E(IMPR)=51.292 E(VDW )=1860.936 E(ELEC)=-27489.812 | | E(HARM)=0.000 E(CDIH)=6.343 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-21776.529 grad(E)=0.759 E(BOND)=689.703 E(ANGL)=233.207 | | E(DIHE)=2821.833 E(IMPR)=51.096 E(VDW )=1860.421 E(ELEC)=-27489.109 | | E(HARM)=0.000 E(CDIH)=6.355 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21777.494 grad(E)=0.520 E(BOND)=689.903 E(ANGL)=233.342 | | E(DIHE)=2821.787 E(IMPR)=50.741 E(VDW )=1862.089 E(ELEC)=-27491.596 | | E(HARM)=0.000 E(CDIH)=6.302 E(NCS )=0.000 E(NOE )=49.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21777.512 grad(E)=0.590 E(BOND)=689.967 E(ANGL)=233.384 | | E(DIHE)=2821.780 E(IMPR)=50.759 E(VDW )=1862.354 E(ELEC)=-27491.985 | | E(HARM)=0.000 E(CDIH)=6.294 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21778.418 grad(E)=0.421 E(BOND)=690.224 E(ANGL)=233.422 | | E(DIHE)=2821.755 E(IMPR)=50.531 E(VDW )=1863.558 E(ELEC)=-27494.166 | | E(HARM)=0.000 E(CDIH)=6.332 E(NCS )=0.000 E(NOE )=49.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0002 ----------------------- | Etotal =-21778.758 grad(E)=0.601 E(BOND)=690.705 E(ANGL)=233.605 | | E(DIHE)=2821.733 E(IMPR)=50.552 E(VDW )=1864.893 E(ELEC)=-27496.543 | | E(HARM)=0.000 E(CDIH)=6.377 E(NCS )=0.000 E(NOE )=49.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0004 ----------------------- | Etotal =-21779.825 grad(E)=0.793 E(BOND)=690.774 E(ANGL)=233.481 | | E(DIHE)=2821.778 E(IMPR)=50.583 E(VDW )=1867.290 E(ELEC)=-27500.087 | | E(HARM)=0.000 E(CDIH)=6.432 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21779.847 grad(E)=0.690 E(BOND)=690.725 E(ANGL)=233.471 | | E(DIHE)=2821.771 E(IMPR)=50.498 E(VDW )=1866.987 E(ELEC)=-27499.646 | | E(HARM)=0.000 E(CDIH)=6.424 E(NCS )=0.000 E(NOE )=49.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21780.388 grad(E)=1.050 E(BOND)=690.288 E(ANGL)=233.167 | | E(DIHE)=2821.753 E(IMPR)=50.982 E(VDW )=1869.245 E(ELEC)=-27502.111 | | E(HARM)=0.000 E(CDIH)=6.353 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-21780.572 grad(E)=0.659 E(BOND)=690.376 E(ANGL)=233.229 | | E(DIHE)=2821.757 E(IMPR)=50.565 E(VDW )=1868.482 E(ELEC)=-27501.288 | | E(HARM)=0.000 E(CDIH)=6.376 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21781.400 grad(E)=0.451 E(BOND)=689.839 E(ANGL)=232.971 | | E(DIHE)=2821.724 E(IMPR)=50.632 E(VDW )=1869.886 E(ELEC)=-27502.687 | | E(HARM)=0.000 E(CDIH)=6.287 E(NCS )=0.000 E(NOE )=49.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-21781.456 grad(E)=0.561 E(BOND)=689.712 E(ANGL)=232.918 | | E(DIHE)=2821.714 E(IMPR)=50.777 E(VDW )=1870.365 E(ELEC)=-27503.158 | | E(HARM)=0.000 E(CDIH)=6.258 E(NCS )=0.000 E(NOE )=49.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21782.251 grad(E)=0.526 E(BOND)=689.553 E(ANGL)=232.888 | | E(DIHE)=2821.731 E(IMPR)=50.683 E(VDW )=1871.633 E(ELEC)=-27504.978 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=49.996 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21782.300 grad(E)=0.670 E(BOND)=689.555 E(ANGL)=232.909 | | E(DIHE)=2821.737 E(IMPR)=50.765 E(VDW )=1872.040 E(ELEC)=-27505.554 | | E(HARM)=0.000 E(CDIH)=6.238 E(NCS )=0.000 E(NOE )=50.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21782.916 grad(E)=0.751 E(BOND)=689.789 E(ANGL)=233.093 | | E(DIHE)=2821.720 E(IMPR)=50.667 E(VDW )=1873.721 E(ELEC)=-27508.259 | | E(HARM)=0.000 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=50.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-21782.965 grad(E)=0.574 E(BOND)=689.709 E(ANGL)=233.034 | | E(DIHE)=2821.723 E(IMPR)=50.564 E(VDW )=1873.361 E(ELEC)=-27507.685 | | E(HARM)=0.000 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=50.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21783.699 grad(E)=0.405 E(BOND)=689.757 E(ANGL)=233.041 | | E(DIHE)=2821.595 E(IMPR)=50.436 E(VDW )=1874.350 E(ELEC)=-27509.261 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=50.116 | | E(COUP)=0.000 E(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 =-21783.954 grad(E)=0.571 E(BOND)=689.970 E(ANGL)=233.148 | | E(DIHE)=2821.467 E(IMPR)=50.517 E(VDW )=1875.383 E(ELEC)=-27510.882 | | E(HARM)=0.000 E(CDIH)=6.275 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-21784.587 grad(E)=0.864 E(BOND)=689.777 E(ANGL)=233.075 | | E(DIHE)=2821.324 E(IMPR)=50.892 E(VDW )=1877.302 E(ELEC)=-27513.429 | | E(HARM)=0.000 E(CDIH)=6.191 E(NCS )=0.000 E(NOE )=50.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-21784.678 grad(E)=0.620 E(BOND)=689.778 E(ANGL)=233.061 | | E(DIHE)=2821.359 E(IMPR)=50.630 E(VDW )=1876.795 E(ELEC)=-27512.765 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=50.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21785.519 grad(E)=0.485 E(BOND)=689.562 E(ANGL)=232.999 | | E(DIHE)=2821.347 E(IMPR)=50.511 E(VDW )=1878.156 E(ELEC)=-27514.592 | | E(HARM)=0.000 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=50.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21785.542 grad(E)=0.566 E(BOND)=689.557 E(ANGL)=233.012 | | E(DIHE)=2821.345 E(IMPR)=50.561 E(VDW )=1878.422 E(ELEC)=-27514.942 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=50.357 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-21786.318 grad(E)=0.599 E(BOND)=689.884 E(ANGL)=233.082 | | E(DIHE)=2821.247 E(IMPR)=50.619 E(VDW )=1879.755 E(ELEC)=-27517.516 | | E(HARM)=0.000 E(CDIH)=6.173 E(NCS )=0.000 E(NOE )=50.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21786.324 grad(E)=0.649 E(BOND)=689.927 E(ANGL)=233.098 | | E(DIHE)=2821.239 E(IMPR)=50.660 E(VDW )=1879.873 E(ELEC)=-27517.741 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=50.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21786.906 grad(E)=0.735 E(BOND)=690.657 E(ANGL)=233.299 | | E(DIHE)=2821.160 E(IMPR)=50.743 E(VDW )=1881.385 E(ELEC)=-27520.883 | | E(HARM)=0.000 E(CDIH)=6.214 E(NCS )=0.000 E(NOE )=50.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21786.946 grad(E)=0.571 E(BOND)=690.480 E(ANGL)=233.238 | | E(DIHE)=2821.175 E(IMPR)=50.621 E(VDW )=1881.075 E(ELEC)=-27520.246 | | E(HARM)=0.000 E(CDIH)=6.206 E(NCS )=0.000 E(NOE )=50.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21787.624 grad(E)=0.392 E(BOND)=690.806 E(ANGL)=233.205 | | E(DIHE)=2821.191 E(IMPR)=50.459 E(VDW )=1882.026 E(ELEC)=-27522.036 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=50.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21787.759 grad(E)=0.533 E(BOND)=691.121 E(ANGL)=233.238 | | E(DIHE)=2821.205 E(IMPR)=50.517 E(VDW )=1882.687 E(ELEC)=-27523.266 | | E(HARM)=0.000 E(CDIH)=6.191 E(NCS )=0.000 E(NOE )=50.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21788.400 grad(E)=0.700 E(BOND)=691.154 E(ANGL)=232.986 | | E(DIHE)=2821.227 E(IMPR)=50.483 E(VDW )=1884.063 E(ELEC)=-27525.021 | | E(HARM)=0.000 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=50.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21788.406 grad(E)=0.638 E(BOND)=691.138 E(ANGL)=232.999 | | E(DIHE)=2821.225 E(IMPR)=50.449 E(VDW )=1883.943 E(ELEC)=-27524.869 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=50.550 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21789.080 grad(E)=0.480 E(BOND)=691.083 E(ANGL)=232.729 | | E(DIHE)=2821.218 E(IMPR)=50.282 E(VDW )=1885.145 E(ELEC)=-27526.221 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=50.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21789.082 grad(E)=0.502 E(BOND)=691.086 E(ANGL)=232.721 | | E(DIHE)=2821.218 E(IMPR)=50.292 E(VDW )=1885.201 E(ELEC)=-27526.283 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=50.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21789.727 grad(E)=0.345 E(BOND)=691.105 E(ANGL)=232.505 | | E(DIHE)=2821.167 E(IMPR)=50.276 E(VDW )=1885.904 E(ELEC)=-27527.349 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=50.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =-21789.995 grad(E)=0.464 E(BOND)=691.313 E(ANGL)=232.378 | | E(DIHE)=2821.111 E(IMPR)=50.404 E(VDW )=1886.747 E(ELEC)=-27528.605 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=50.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0004 ----------------------- | Etotal =-21790.665 grad(E)=0.678 E(BOND)=691.200 E(ANGL)=232.906 | | E(DIHE)=2821.003 E(IMPR)=50.508 E(VDW )=1888.075 E(ELEC)=-27530.873 | | E(HARM)=0.000 E(CDIH)=6.103 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= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-21790.679 grad(E)=0.591 E(BOND)=691.186 E(ANGL)=232.823 | | E(DIHE)=2821.016 E(IMPR)=50.449 E(VDW )=1887.909 E(ELEC)=-27530.593 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=50.421 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21791.036 grad(E)=0.796 E(BOND)=691.112 E(ANGL)=233.232 | | E(DIHE)=2820.855 E(IMPR)=50.574 E(VDW )=1889.084 E(ELEC)=-27532.305 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=50.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21791.142 grad(E)=0.504 E(BOND)=691.098 E(ANGL)=233.077 | | E(DIHE)=2820.906 E(IMPR)=50.379 E(VDW )=1888.701 E(ELEC)=-27531.753 | | E(HARM)=0.000 E(CDIH)=6.088 E(NCS )=0.000 E(NOE )=50.362 | | 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= 155 ------ stepsize= 0.0001 ----------------------- | Etotal =-21791.648 grad(E)=0.356 E(BOND)=690.920 E(ANGL)=233.002 | | E(DIHE)=2820.831 E(IMPR)=50.275 E(VDW )=1889.242 E(ELEC)=-27532.329 | | E(HARM)=0.000 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=50.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0002 ----------------------- | Etotal =-21791.822 grad(E)=0.503 E(BOND)=690.833 E(ANGL)=232.988 | | E(DIHE)=2820.757 E(IMPR)=50.337 E(VDW )=1889.802 E(ELEC)=-27532.915 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=50.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-21792.382 grad(E)=0.657 E(BOND)=690.732 E(ANGL)=232.886 | | E(DIHE)=2820.714 E(IMPR)=50.180 E(VDW )=1890.798 E(ELEC)=-27534.032 | | E(HARM)=0.000 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=50.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21792.400 grad(E)=0.554 E(BOND)=690.726 E(ANGL)=232.886 | | E(DIHE)=2820.720 E(IMPR)=50.143 E(VDW )=1890.648 E(ELEC)=-27533.866 | | E(HARM)=0.000 E(CDIH)=6.215 E(NCS )=0.000 E(NOE )=50.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21792.883 grad(E)=0.590 E(BOND)=690.800 E(ANGL)=232.931 | | E(DIHE)=2820.672 E(IMPR)=50.156 E(VDW )=1891.452 E(ELEC)=-27535.188 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=50.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21792.896 grad(E)=0.501 E(BOND)=690.776 E(ANGL)=232.915 | | E(DIHE)=2820.678 E(IMPR)=50.100 E(VDW )=1891.338 E(ELEC)=-27535.003 | | E(HARM)=0.000 E(CDIH)=6.238 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21793.470 grad(E)=0.334 E(BOND)=690.982 E(ANGL)=233.083 | | E(DIHE)=2820.642 E(IMPR)=50.035 E(VDW )=1891.863 E(ELEC)=-27536.309 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=50.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-21793.588 grad(E)=0.447 E(BOND)=691.217 E(ANGL)=233.259 | | E(DIHE)=2820.620 E(IMPR)=50.109 E(VDW )=1892.236 E(ELEC)=-27537.220 | | E(HARM)=0.000 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=50.010 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21794.196 grad(E)=0.497 E(BOND)=691.669 E(ANGL)=233.233 | | E(DIHE)=2820.623 E(IMPR)=50.278 E(VDW )=1892.651 E(ELEC)=-27538.784 | | E(HARM)=0.000 E(CDIH)=6.148 E(NCS )=0.000 E(NOE )=49.986 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21794.203 grad(E)=0.551 E(BOND)=691.738 E(ANGL)=233.241 | | E(DIHE)=2820.624 E(IMPR)=50.329 E(VDW )=1892.700 E(ELEC)=-27538.963 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=49.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21794.685 grad(E)=0.597 E(BOND)=692.130 E(ANGL)=233.198 | | E(DIHE)=2820.636 E(IMPR)=50.347 E(VDW )=1893.041 E(ELEC)=-27540.156 | | E(HARM)=0.000 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=49.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21794.708 grad(E)=0.481 E(BOND)=692.039 E(ANGL)=233.191 | | E(DIHE)=2820.634 E(IMPR)=50.274 E(VDW )=1892.979 E(ELEC)=-27539.945 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=49.975 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21795.198 grad(E)=0.416 E(BOND)=691.943 E(ANGL)=233.195 | | E(DIHE)=2820.584 E(IMPR)=50.186 E(VDW )=1893.131 E(ELEC)=-27540.372 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=49.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-21795.238 grad(E)=0.544 E(BOND)=691.941 E(ANGL)=233.218 | | E(DIHE)=2820.566 E(IMPR)=50.236 E(VDW )=1893.191 E(ELEC)=-27540.532 | | E(HARM)=0.000 E(CDIH)=6.155 E(NCS )=0.000 E(NOE )=49.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21795.692 grad(E)=0.524 E(BOND)=691.943 E(ANGL)=233.383 | | E(DIHE)=2820.486 E(IMPR)=50.169 E(VDW )=1893.367 E(ELEC)=-27541.208 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=50.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21795.702 grad(E)=0.454 E(BOND)=691.929 E(ANGL)=233.354 | | E(DIHE)=2820.496 E(IMPR)=50.136 E(VDW )=1893.344 E(ELEC)=-27541.124 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=50.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21796.160 grad(E)=0.329 E(BOND)=692.028 E(ANGL)=233.438 | | E(DIHE)=2820.475 E(IMPR)=50.054 E(VDW )=1893.433 E(ELEC)=-27541.751 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=50.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-21796.258 grad(E)=0.462 E(BOND)=692.161 E(ANGL)=233.538 | | E(DIHE)=2820.462 E(IMPR)=50.117 E(VDW )=1893.501 E(ELEC)=-27542.202 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=50.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-21796.689 grad(E)=0.637 E(BOND)=692.236 E(ANGL)=233.647 | | E(DIHE)=2820.393 E(IMPR)=50.225 E(VDW )=1893.657 E(ELEC)=-27543.020 | | E(HARM)=0.000 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=50.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-21796.712 grad(E)=0.513 E(BOND)=692.200 E(ANGL)=233.613 | | E(DIHE)=2820.405 E(IMPR)=50.143 E(VDW )=1893.627 E(ELEC)=-27542.871 | | E(HARM)=0.000 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=50.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21797.171 grad(E)=0.430 E(BOND)=691.943 E(ANGL)=233.488 | | E(DIHE)=2820.369 E(IMPR)=50.204 E(VDW )=1893.728 E(ELEC)=-27543.079 | | E(HARM)=0.000 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=49.996 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21797.171 grad(E)=0.434 E(BOND)=691.942 E(ANGL)=233.488 | | E(DIHE)=2820.369 E(IMPR)=50.207 E(VDW )=1893.729 E(ELEC)=-27543.082 | | E(HARM)=0.000 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=49.996 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21797.655 grad(E)=0.289 E(BOND)=691.445 E(ANGL)=233.260 | | E(DIHE)=2820.420 E(IMPR)=50.149 E(VDW )=1893.732 E(ELEC)=-27542.831 | | E(HARM)=0.000 E(CDIH)=6.170 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= 178 ------ stepsize= 0.0002 ----------------------- | Etotal =-21797.799 grad(E)=0.386 E(BOND)=691.106 E(ANGL)=233.119 | | E(DIHE)=2820.471 E(IMPR)=50.192 E(VDW )=1893.741 E(ELEC)=-27542.595 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=50.004 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0004 ----------------------- | Etotal =-21798.290 grad(E)=0.526 E(BOND)=691.129 E(ANGL)=233.169 | | E(DIHE)=2820.452 E(IMPR)=50.230 E(VDW )=1893.580 E(ELEC)=-27543.021 | | E(HARM)=0.000 E(CDIH)=6.127 E(NCS )=0.000 E(NOE )=50.046 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21798.290 grad(E)=0.522 E(BOND)=691.127 E(ANGL)=233.167 | | E(DIHE)=2820.452 E(IMPR)=50.227 E(VDW )=1893.581 E(ELEC)=-27543.017 | | E(HARM)=0.000 E(CDIH)=6.127 E(NCS )=0.000 E(NOE )=50.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21798.578 grad(E)=0.621 E(BOND)=691.474 E(ANGL)=233.405 | | E(DIHE)=2820.434 E(IMPR)=50.204 E(VDW )=1893.415 E(ELEC)=-27543.728 | | E(HARM)=0.000 E(CDIH)=6.121 E(NCS )=0.000 E(NOE )=50.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-21798.637 grad(E)=0.411 E(BOND)=691.348 E(ANGL)=233.319 | | E(DIHE)=2820.439 E(IMPR)=50.113 E(VDW )=1893.462 E(ELEC)=-27543.521 | | E(HARM)=0.000 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=50.082 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-21798.979 grad(E)=0.302 E(BOND)=691.367 E(ANGL)=233.324 | | E(DIHE)=2820.453 E(IMPR)=50.057 E(VDW )=1893.409 E(ELEC)=-27543.840 | | E(HARM)=0.000 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=50.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0002 ----------------------- | Etotal =-21799.168 grad(E)=0.434 E(BOND)=691.501 E(ANGL)=233.396 | | E(DIHE)=2820.477 E(IMPR)=50.098 E(VDW )=1893.338 E(ELEC)=-27544.304 | | E(HARM)=0.000 E(CDIH)=6.173 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-21799.389 grad(E)=0.783 E(BOND)=691.543 E(ANGL)=233.085 | | E(DIHE)=2820.517 E(IMPR)=50.415 E(VDW )=1893.240 E(ELEC)=-27544.602 | | E(HARM)=0.000 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=50.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-21799.503 grad(E)=0.468 E(BOND)=691.495 E(ANGL)=233.179 | | E(DIHE)=2820.501 E(IMPR)=50.161 E(VDW )=1893.274 E(ELEC)=-27544.494 | | E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=50.198 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21799.928 grad(E)=0.324 E(BOND)=691.489 E(ANGL)=232.890 | | E(DIHE)=2820.516 E(IMPR)=50.125 E(VDW )=1893.188 E(ELEC)=-27544.529 | | E(HARM)=0.000 E(CDIH)=6.164 E(NCS )=0.000 E(NOE )=50.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-21799.961 grad(E)=0.408 E(BOND)=691.518 E(ANGL)=232.807 | | E(DIHE)=2820.523 E(IMPR)=50.176 E(VDW )=1893.159 E(ELEC)=-27544.540 | | E(HARM)=0.000 E(CDIH)=6.158 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21800.408 grad(E)=0.311 E(BOND)=691.699 E(ANGL)=232.653 | | E(DIHE)=2820.476 E(IMPR)=50.143 E(VDW )=1893.042 E(ELEC)=-27544.791 | | E(HARM)=0.000 E(CDIH)=6.133 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21800.449 grad(E)=0.404 E(BOND)=691.812 E(ANGL)=232.616 | | E(DIHE)=2820.460 E(IMPR)=50.198 E(VDW )=1892.998 E(ELEC)=-27544.891 | | E(HARM)=0.000 E(CDIH)=6.124 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21800.876 grad(E)=0.487 E(BOND)=692.255 E(ANGL)=232.664 | | E(DIHE)=2820.431 E(IMPR)=50.261 E(VDW )=1892.759 E(ELEC)=-27545.599 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=50.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21800.881 grad(E)=0.438 E(BOND)=692.200 E(ANGL)=232.652 | | E(DIHE)=2820.433 E(IMPR)=50.230 E(VDW )=1892.782 E(ELEC)=-27545.531 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=50.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21801.211 grad(E)=0.511 E(BOND)=692.416 E(ANGL)=232.666 | | E(DIHE)=2820.436 E(IMPR)=50.278 E(VDW )=1892.533 E(ELEC)=-27545.902 | | E(HARM)=0.000 E(CDIH)=6.171 E(NCS )=0.000 E(NOE )=50.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21801.230 grad(E)=0.404 E(BOND)=692.358 E(ANGL)=232.652 | | E(DIHE)=2820.434 E(IMPR)=50.216 E(VDW )=1892.580 E(ELEC)=-27545.831 | | E(HARM)=0.000 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=50.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21801.588 grad(E)=0.365 E(BOND)=692.180 E(ANGL)=232.566 | | E(DIHE)=2820.410 E(IMPR)=50.233 E(VDW )=1892.353 E(ELEC)=-27545.675 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=50.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21801.602 grad(E)=0.443 E(BOND)=692.154 E(ANGL)=232.557 | | E(DIHE)=2820.405 E(IMPR)=50.278 E(VDW )=1892.299 E(ELEC)=-27545.636 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=50.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21801.877 grad(E)=0.507 E(BOND)=691.766 E(ANGL)=232.545 | | E(DIHE)=2820.325 E(IMPR)=50.398 E(VDW )=1891.973 E(ELEC)=-27545.187 | | E(HARM)=0.000 E(CDIH)=6.148 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21801.897 grad(E)=0.392 E(BOND)=691.833 E(ANGL)=232.539 | | E(DIHE)=2820.341 E(IMPR)=50.320 E(VDW )=1892.040 E(ELEC)=-27545.280 | | E(HARM)=0.000 E(CDIH)=6.151 E(NCS )=0.000 E(NOE )=50.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21802.240 grad(E)=0.272 E(BOND)=691.521 E(ANGL)=232.590 | | E(DIHE)=2820.272 E(IMPR)=50.299 E(VDW )=1891.834 E(ELEC)=-27545.036 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=50.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-21802.349 grad(E)=0.377 E(BOND)=691.295 E(ANGL)=232.682 | | E(DIHE)=2820.208 E(IMPR)=50.372 E(VDW )=1891.640 E(ELEC)=-27544.798 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=50.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.3)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.3)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.951 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.241 E(NOE)= 2.906 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.393 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.253 E(NOE)= 3.192 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.252 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.292 E(NOE)= 4.271 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.651 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.201 E(NOE)= 2.019 NOEPRI: RMS diff. = 0.026, #(violat.> 0.2)= 4 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.2)= 4 of 1455 NOEs X-PLOR> evaluate ($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 6 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.929 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.129 E(NOE)= 0.835 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.960 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.160 E(NOE)= 1.281 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.991 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.131 E(NOE)= 0.864 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.983 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.123 E(NOE)= 0.758 ========== 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)= 2.906 ========== spectrum 1 restraint 41 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB2 R= 2.884 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.114 E(NOE)= 0.648 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.415 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.175 E(NOE)= 1.530 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.393 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.253 E(NOE)= 3.192 ========== spectrum 1 restraint 91 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.228 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.118 E(NOE)= 0.699 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.360 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.150 E(NOE)= 1.128 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.553 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.103 E(NOE)= 0.535 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.584 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.134 E(NOE)= 0.893 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.489 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.189 E(NOE)= 1.785 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.484 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.184 E(NOE)= 1.685 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.438 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.138 E(NOE)= 0.947 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.252 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.292 E(NOE)= 4.271 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.539 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.119 E(NOE)= 0.706 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.449 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.179 E(NOE)= 1.599 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.340 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.170 E(NOE)= 1.448 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.926 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.156 E(NOE)= 1.216 ========== spectrum 1 restraint 262 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HG1 R= 3.789 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.149 E(NOE)= 1.113 ========== spectrum 1 restraint 275 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.906 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.196 E(NOE)= 1.919 ========== spectrum 1 restraint 323 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.700 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.150 E(NOE)= 1.124 ========== spectrum 1 restraint 377 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.656 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.116 E(NOE)= 0.668 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.468 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.108 E(NOE)= 0.583 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.812 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.112 E(NOE)= 0.631 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.548 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.128 E(NOE)= 0.825 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.638 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.158 E(NOE)= 1.252 ========== spectrum 1 restraint 767 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.531 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.111 E(NOE)= 0.613 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.651 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.201 E(NOE)= 2.019 NOEPRI: RMS diff. = 0.026, #(violat.> 0.1)= 30 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.1)= 30 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 30.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.262443E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.738 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.738335 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.274 1.329 -0.055 0.746 250.000 ( 39 C | 40 N ) 1.278 1.329 -0.051 0.638 250.000 ( 97 N | 97 CA ) 1.396 1.458 -0.062 0.954 250.000 ( 121 N | 121 CA ) 1.404 1.458 -0.054 0.738 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186910E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 31 HN | 31 N | 31 CA ) 113.400 119.237 -5.837 0.519 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.519 109.283 -5.764 0.506 50.000 ( 30 C | 31 N | 31 HN ) 125.170 119.249 5.921 0.534 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.319 108.693 5.626 0.482 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 103.636 109.500 -5.864 0.524 50.000 ( 57 N | 57 CA | 57 C ) 116.266 111.140 5.126 2.001 250.000 ( 73 HG | 73 CG | 73 CD1 ) 114.103 108.128 5.975 0.544 50.000 ( 94 CA | 94 CB | 94 HB ) 102.795 108.278 -5.482 0.458 50.000 ( 97 HN | 97 N | 97 CA ) 113.479 119.237 -5.758 0.505 50.000 ( 100 N | 100 CA | 100 HA ) 101.985 108.051 -6.066 0.560 50.000 ( 107 N | 107 CA | 107 C ) 106.086 111.140 -5.054 1.945 250.000 ( 111 CG | 111 CD | 111 HD1 ) 103.639 108.724 -5.085 0.394 50.000 ( 121 HN | 121 N | 121 CA ) 111.310 119.237 -7.926 0.957 50.000 ( 121 CA | 121 CB | 121 HB2 ) 101.459 109.283 -7.824 0.932 50.000 ( 121 CE | 121 NZ | 121 HZ2 ) 114.470 109.469 5.000 0.381 50.000 ( 120 C | 121 N | 121 HN ) 124.916 119.249 5.668 0.489 50.000 ( 123 CB | 123 CG | 123 HG ) 102.007 109.249 -7.242 0.799 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 17 RMS deviation= 1.017 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.01695 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 17.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) 174.921 180.000 5.079 0.786 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 174.411 180.000 5.589 0.952 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 172.147 180.000 7.853 1.879 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 174.447 180.000 5.553 0.939 100.000 0 ( 26 CA | 26 C | 27 N | 27 CA ) 174.075 180.000 5.925 1.070 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -172.999 180.000 -7.001 1.493 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 174.786 180.000 5.214 0.828 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.581 180.000 -5.419 0.895 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -174.301 180.000 -5.699 0.989 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -173.368 180.000 -6.632 1.340 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 10 RMS deviation= 1.084 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.08409 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 10.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5944 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5944 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 200949 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4522.374 grad(E)=2.407 E(BOND)=57.467 E(ANGL)=182.537 | | E(DIHE)=564.042 E(IMPR)=50.372 E(VDW )=-561.131 E(ELEC)=-4871.912 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=50.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5944 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/refined_input/refined_2.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 5944 current= 0 HEAP: maximum use= 2559427 current use= 822672 X-PLOR: total CPU time= 1101.3200 s X-PLOR: entry time at 01:13:25 11-Sep-04 X-PLOR: exit time at 01:31:47 11-Sep-04