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: 28-Dec-04 09:23:12 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_11.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_11.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_11.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_11.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/at1g16640/9valid/9a/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:28-Dec-04 01:57:53 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(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/at1g16640/9valid/9a/analyzed_input/analyzed_11.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 6859.34 COOR>REMARK E-NOE_restraints: 28.1435 COOR>REMARK E-CDIH_restraints: 3.5445 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.080009E-02 COOR>REMARK RMS-CDIH_restraints: 0.635629 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 6 14 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:58:25 created by user: COOR>ATOM 1 HA MET 1 2.160 -1.018 -1.594 1.00 0.00 COOR>ATOM 2 CB MET 1 1.324 0.827 -2.292 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:33:04 $ X-PLOR>!$RCSfile: waterrefine11.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 42.232000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -2.393000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 2.414000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -37.735000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 14.016000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -23.202000 X-PLOR>evaluate ($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= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1695(MAXA= 36000) NBOND= 1713(MAXB= 36000) NTHETA= 3070(MAXT= 36000) NGRP= 110(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2343(MAXA= 36000) NBOND= 2145(MAXB= 36000) NTHETA= 3286(MAXT= 36000) NGRP= 326(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1695(MAXA= 36000) NBOND= 1713(MAXB= 36000) NTHETA= 3070(MAXT= 36000) NGRP= 110(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2343(MAXA= 36000) NBOND= 2145(MAXB= 36000) NTHETA= 3286(MAXT= 36000) NGRP= 326(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1695(MAXA= 36000) NBOND= 1713(MAXB= 36000) NTHETA= 3070(MAXT= 36000) NGRP= 110(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2343(MAXA= 36000) NBOND= 2145(MAXB= 36000) NTHETA= 3286(MAXT= 36000) NGRP= 326(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1695(MAXA= 36000) NBOND= 1713(MAXB= 36000) NTHETA= 3070(MAXT= 36000) NGRP= 110(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2343(MAXA= 36000) NBOND= 2145(MAXB= 36000) NTHETA= 3286(MAXT= 36000) NGRP= 326(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1905(MAXA= 36000) NBOND= 1853(MAXB= 36000) NTHETA= 3140(MAXT= 36000) NGRP= 180(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2553(MAXA= 36000) NBOND= 2285(MAXB= 36000) NTHETA= 3356(MAXT= 36000) NGRP= 396(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1956(MAXA= 36000) NBOND= 1887(MAXB= 36000) NTHETA= 3157(MAXT= 36000) NGRP= 197(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2604(MAXA= 36000) NBOND= 2319(MAXB= 36000) NTHETA= 3373(MAXT= 36000) NGRP= 413(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1956(MAXA= 36000) NBOND= 1887(MAXB= 36000) NTHETA= 3157(MAXT= 36000) NGRP= 197(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2604(MAXA= 36000) NBOND= 2319(MAXB= 36000) NTHETA= 3373(MAXT= 36000) NGRP= 413(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1956(MAXA= 36000) NBOND= 1887(MAXB= 36000) NTHETA= 3157(MAXT= 36000) NGRP= 197(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2604(MAXA= 36000) NBOND= 2319(MAXB= 36000) NTHETA= 3373(MAXT= 36000) NGRP= 413(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1965(MAXA= 36000) NBOND= 1893(MAXB= 36000) NTHETA= 3160(MAXT= 36000) NGRP= 200(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2613(MAXA= 36000) NBOND= 2325(MAXB= 36000) NTHETA= 3376(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1965(MAXA= 36000) NBOND= 1893(MAXB= 36000) NTHETA= 3160(MAXT= 36000) NGRP= 200(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2613(MAXA= 36000) NBOND= 2325(MAXB= 36000) NTHETA= 3376(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1965(MAXA= 36000) NBOND= 1893(MAXB= 36000) NTHETA= 3160(MAXT= 36000) NGRP= 200(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2613(MAXA= 36000) NBOND= 2325(MAXB= 36000) NTHETA= 3376(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1986(MAXA= 36000) NBOND= 1907(MAXB= 36000) NTHETA= 3167(MAXT= 36000) NGRP= 207(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2634(MAXA= 36000) NBOND= 2339(MAXB= 36000) NTHETA= 3383(MAXT= 36000) NGRP= 423(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2103(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3206(MAXT= 36000) NGRP= 246(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2751(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3422(MAXT= 36000) NGRP= 462(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2253(MAXA= 36000) NBOND= 2085(MAXB= 36000) NTHETA= 3256(MAXT= 36000) NGRP= 296(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2901(MAXA= 36000) NBOND= 2517(MAXB= 36000) NTHETA= 3472(MAXT= 36000) NGRP= 512(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2253(MAXA= 36000) NBOND= 2085(MAXB= 36000) NTHETA= 3256(MAXT= 36000) NGRP= 296(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2901(MAXA= 36000) NBOND= 2517(MAXB= 36000) NTHETA= 3472(MAXT= 36000) NGRP= 512(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2436(MAXA= 36000) NBOND= 2207(MAXB= 36000) NTHETA= 3317(MAXT= 36000) NGRP= 357(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3084(MAXA= 36000) NBOND= 2639(MAXB= 36000) NTHETA= 3533(MAXT= 36000) NGRP= 573(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2610(MAXA= 36000) NBOND= 2323(MAXB= 36000) NTHETA= 3375(MAXT= 36000) NGRP= 415(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3258(MAXA= 36000) NBOND= 2755(MAXB= 36000) NTHETA= 3591(MAXT= 36000) NGRP= 631(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2781(MAXA= 36000) NBOND= 2437(MAXB= 36000) NTHETA= 3432(MAXT= 36000) NGRP= 472(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3429(MAXA= 36000) NBOND= 2869(MAXB= 36000) NTHETA= 3648(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2781(MAXA= 36000) NBOND= 2437(MAXB= 36000) NTHETA= 3432(MAXT= 36000) NGRP= 472(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3429(MAXA= 36000) NBOND= 2869(MAXB= 36000) NTHETA= 3648(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2862(MAXA= 36000) NBOND= 2491(MAXB= 36000) NTHETA= 3459(MAXT= 36000) NGRP= 499(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3510(MAXA= 36000) NBOND= 2923(MAXB= 36000) NTHETA= 3675(MAXT= 36000) NGRP= 715(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3096(MAXA= 36000) NBOND= 2647(MAXB= 36000) NTHETA= 3537(MAXT= 36000) NGRP= 577(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3744(MAXA= 36000) NBOND= 3079(MAXB= 36000) NTHETA= 3753(MAXT= 36000) NGRP= 793(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3219(MAXA= 36000) NBOND= 2729(MAXB= 36000) NTHETA= 3578(MAXT= 36000) NGRP= 618(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3867(MAXA= 36000) NBOND= 3161(MAXB= 36000) NTHETA= 3794(MAXT= 36000) NGRP= 834(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3219(MAXA= 36000) NBOND= 2729(MAXB= 36000) NTHETA= 3578(MAXT= 36000) NGRP= 618(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3867(MAXA= 36000) NBOND= 3161(MAXB= 36000) NTHETA= 3794(MAXT= 36000) NGRP= 834(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3219(MAXA= 36000) NBOND= 2729(MAXB= 36000) NTHETA= 3578(MAXT= 36000) NGRP= 618(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3867(MAXA= 36000) NBOND= 3161(MAXB= 36000) NTHETA= 3794(MAXT= 36000) NGRP= 834(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3219(MAXA= 36000) NBOND= 2729(MAXB= 36000) NTHETA= 3578(MAXT= 36000) NGRP= 618(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3867(MAXA= 36000) NBOND= 3161(MAXB= 36000) NTHETA= 3794(MAXT= 36000) NGRP= 834(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3219(MAXA= 36000) NBOND= 2729(MAXB= 36000) NTHETA= 3578(MAXT= 36000) NGRP= 618(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3867(MAXA= 36000) NBOND= 3161(MAXB= 36000) NTHETA= 3794(MAXT= 36000) NGRP= 834(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3219(MAXA= 36000) NBOND= 2729(MAXB= 36000) NTHETA= 3578(MAXT= 36000) NGRP= 618(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3867(MAXA= 36000) NBOND= 3161(MAXB= 36000) NTHETA= 3794(MAXT= 36000) NGRP= 834(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3267(MAXA= 36000) NBOND= 2761(MAXB= 36000) NTHETA= 3594(MAXT= 36000) NGRP= 634(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3915(MAXA= 36000) NBOND= 3193(MAXB= 36000) NTHETA= 3810(MAXT= 36000) NGRP= 850(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3453(MAXA= 36000) NBOND= 2885(MAXB= 36000) NTHETA= 3656(MAXT= 36000) NGRP= 696(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4101(MAXA= 36000) NBOND= 3317(MAXB= 36000) NTHETA= 3872(MAXT= 36000) NGRP= 912(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3630(MAXA= 36000) NBOND= 3003(MAXB= 36000) NTHETA= 3715(MAXT= 36000) NGRP= 755(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4278(MAXA= 36000) NBOND= 3435(MAXB= 36000) NTHETA= 3931(MAXT= 36000) NGRP= 971(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3630(MAXA= 36000) NBOND= 3003(MAXB= 36000) NTHETA= 3715(MAXT= 36000) NGRP= 755(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4278(MAXA= 36000) NBOND= 3435(MAXB= 36000) NTHETA= 3931(MAXT= 36000) NGRP= 971(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3876(MAXA= 36000) NBOND= 3167(MAXB= 36000) NTHETA= 3797(MAXT= 36000) NGRP= 837(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4524(MAXA= 36000) NBOND= 3599(MAXB= 36000) NTHETA= 4013(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3930(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 3815(MAXT= 36000) NGRP= 855(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4578(MAXA= 36000) NBOND= 3635(MAXB= 36000) NTHETA= 4031(MAXT= 36000) NGRP= 1071(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4143(MAXA= 36000) NBOND= 3345(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 926(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4143(MAXA= 36000) NBOND= 3345(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 926(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4269(MAXA= 36000) NBOND= 3429(MAXB= 36000) NTHETA= 3928(MAXT= 36000) NGRP= 968(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4443(MAXA= 36000) NBOND= 3545(MAXB= 36000) NTHETA= 3986(MAXT= 36000) NGRP= 1026(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5091(MAXA= 36000) NBOND= 3977(MAXB= 36000) NTHETA= 4202(MAXT= 36000) NGRP= 1242(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4572(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 4029(MAXT= 36000) NGRP= 1069(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5220(MAXA= 36000) NBOND= 4063(MAXB= 36000) NTHETA= 4245(MAXT= 36000) NGRP= 1285(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4572(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 4029(MAXT= 36000) NGRP= 1069(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5220(MAXA= 36000) NBOND= 4063(MAXB= 36000) NTHETA= 4245(MAXT= 36000) NGRP= 1285(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4572(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 4029(MAXT= 36000) NGRP= 1069(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5220(MAXA= 36000) NBOND= 4063(MAXB= 36000) NTHETA= 4245(MAXT= 36000) NGRP= 1285(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4572(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 4029(MAXT= 36000) NGRP= 1069(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5220(MAXA= 36000) NBOND= 4063(MAXB= 36000) NTHETA= 4245(MAXT= 36000) NGRP= 1285(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4572(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 4029(MAXT= 36000) NGRP= 1069(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5220(MAXA= 36000) NBOND= 4063(MAXB= 36000) NTHETA= 4245(MAXT= 36000) NGRP= 1285(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4572(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 4029(MAXT= 36000) NGRP= 1069(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5220(MAXA= 36000) NBOND= 4063(MAXB= 36000) NTHETA= 4245(MAXT= 36000) NGRP= 1285(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4572(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 4029(MAXT= 36000) NGRP= 1069(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5220(MAXA= 36000) NBOND= 4063(MAXB= 36000) NTHETA= 4245(MAXT= 36000) NGRP= 1285(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4599(MAXA= 36000) NBOND= 3649(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5247(MAXA= 36000) NBOND= 4081(MAXB= 36000) NTHETA= 4254(MAXT= 36000) NGRP= 1294(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4602(MAXA= 36000) NBOND= 3651(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1079(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5250(MAXA= 36000) NBOND= 4083(MAXB= 36000) NTHETA= 4255(MAXT= 36000) NGRP= 1295(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4602(MAXA= 36000) NBOND= 3651(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1079(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5250(MAXA= 36000) NBOND= 4083(MAXB= 36000) NTHETA= 4255(MAXT= 36000) NGRP= 1295(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4611(MAXA= 36000) NBOND= 3657(MAXB= 36000) NTHETA= 4042(MAXT= 36000) NGRP= 1082(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5259(MAXA= 36000) NBOND= 4089(MAXB= 36000) NTHETA= 4258(MAXT= 36000) NGRP= 1298(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4737(MAXA= 36000) NBOND= 3741(MAXB= 36000) NTHETA= 4084(MAXT= 36000) NGRP= 1124(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5385(MAXA= 36000) NBOND= 4173(MAXB= 36000) NTHETA= 4300(MAXT= 36000) NGRP= 1340(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4782(MAXA= 36000) NBOND= 3771(MAXB= 36000) NTHETA= 4099(MAXT= 36000) NGRP= 1139(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5430(MAXA= 36000) NBOND= 4203(MAXB= 36000) NTHETA= 4315(MAXT= 36000) NGRP= 1355(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4782(MAXA= 36000) NBOND= 3771(MAXB= 36000) NTHETA= 4099(MAXT= 36000) NGRP= 1139(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5430(MAXA= 36000) NBOND= 4203(MAXB= 36000) NTHETA= 4315(MAXT= 36000) NGRP= 1355(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4782(MAXA= 36000) NBOND= 3771(MAXB= 36000) NTHETA= 4099(MAXT= 36000) NGRP= 1139(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5430(MAXA= 36000) NBOND= 4203(MAXB= 36000) NTHETA= 4315(MAXT= 36000) NGRP= 1355(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4800(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 4105(MAXT= 36000) NGRP= 1145(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5448(MAXA= 36000) NBOND= 4215(MAXB= 36000) NTHETA= 4321(MAXT= 36000) NGRP= 1361(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4800(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 4105(MAXT= 36000) NGRP= 1145(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5448(MAXA= 36000) NBOND= 4215(MAXB= 36000) NTHETA= 4321(MAXT= 36000) NGRP= 1361(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4800(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 4105(MAXT= 36000) NGRP= 1145(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5448(MAXA= 36000) NBOND= 4215(MAXB= 36000) NTHETA= 4321(MAXT= 36000) NGRP= 1361(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4800(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 4105(MAXT= 36000) NGRP= 1145(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5448(MAXA= 36000) NBOND= 4215(MAXB= 36000) NTHETA= 4321(MAXT= 36000) NGRP= 1361(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4800(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 4105(MAXT= 36000) NGRP= 1145(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5448(MAXA= 36000) NBOND= 4215(MAXB= 36000) NTHETA= 4321(MAXT= 36000) NGRP= 1361(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4800(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 4105(MAXT= 36000) NGRP= 1145(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5448(MAXA= 36000) NBOND= 4215(MAXB= 36000) NTHETA= 4321(MAXT= 36000) NGRP= 1361(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4800(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 4105(MAXT= 36000) NGRP= 1145(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4800(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 4105(MAXT= 36000) NGRP= 1145(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4800 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/at1g16640/9valid/9a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 14 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 23 and name HN ) (resid 23 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 33 and name HB1 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 11 and name HB2 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 11 and name HB1 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 11 and name HA ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 17 and name HA ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 20 and name HA ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 20 and name HB2 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 20 and name HB1 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 80 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 11 and name HB2 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 11 and name HB1 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 11 and name HN ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 13 and name HD# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 7.160 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 17 and name HG2 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 17 and name HG1 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 21 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 21 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 11 and name HE# ) (resid 22 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 23 and name HA ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 29 and name HA ) (resid 32 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD2 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD1 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 48 and name HD2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 54 and name HA ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 55 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 59 and name HG# ) (resid 60 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 60 and name HN ) (resid 60 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 55 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 67 and name HA ) (resid 67 and name HE3 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 68 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 20 and name HA ) (resid 68 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 20 and name HA ) (resid 68 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 70 and name HE# ) (resid 76 and name HG ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 77 and name HG# ) (resid 80 and name HG# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 77 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 80 and name HG# ) (resid 81 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 84 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 84 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 84 and name HE# ) (resid 94 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG11 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 96 and name HN ) (resid 96 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.850 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 13 and name HE# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.920 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 14 and name HG2# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HE# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 14 and name HD1# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 9 and name HE# ) (resid 24 and name HG2# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.700 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 26 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 38 and name HG2# ) (resid 38 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HD# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 36 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 54 and name HE# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 54 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG2# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG1# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 76 and name HD2# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 76 and name HD1# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 85 and name HG2# ) (resid 85 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HD# ) 0.000 0.000 7.180 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 45 and name HD# ) (resid 95 and name HD1# ) 0.000 0.000 8.670 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 82 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 82 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 70 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.030 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 4 and name HN ) (resid 5 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 3 and name HA ) (resid 5 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HN ) (resid 8 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 8 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 9 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 9 and name HN ) (resid 85 and name HA ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 13 and name HN ) (resid 81 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 14 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 14 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 16 and name HN ) (resid 19 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 17 and name HN ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 15 and name HB# ) (resid 18 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 18 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 17 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 17 and name HA ) (resid 19 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 15 and name HA ) (resid 19 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 15 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.690 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 17 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 20 and name HN ) (resid 20 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 20 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 20 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 23 and name HN ) (resid 23 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 24 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 24 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 27 and name HN ) (resid 29 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 26 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 25 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 25 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 26 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 40 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HN ) (resid 51 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HB2 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HB1 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 46 and name HN ) (resid 48 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 48 and name HB2 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 40 and name HN ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 55 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 55 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 55 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 57 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 58 and name HA2 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 58 and name HA1 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 54 and name HA ) (resid 64 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 65 and name HN ) (resid 65 and name HB ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 67 and name HN ) (resid 69 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 52 and name HA ) (resid 67 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 69 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 69 and name HN ) (resid 72 and name HB# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 69 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 68 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 70 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 71 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 68 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 69 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 69 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 70 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 72 and name HB# ) (resid 74 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 15 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 81 and name HN ) (resid 97 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 81 and name HN ) (resid 96 and name HA ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 11 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 8 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 89 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 89 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 89 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 83 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 94 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 96 and name HB ) (resid 97 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 33 and name HB2 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 20 and name HN ) (resid 20 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 87 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 9 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 85 and name HN ) (resid 94 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 86 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 87 and name HN ) (resid 92 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 44 and name HN ) (resid 50 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 41 and name HA ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 56 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 21 and name HA ) (resid 65 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 91 and name HB ) (resid 92 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 12 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 11 and name HN ) (resid 83 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 6 and name HN ) (resid 6 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 6 and name HG# ) (resid 8 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 9 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 9 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 9 and name HE# ) (resid 11 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 15 and name HN ) (resid 78 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 17 and name HN ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 17 and name HE# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 16 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 20 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 21 and name HN ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 21 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 22 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HN ) (resid 22 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 23 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 24 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 26 and name HG ) (resid 27 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 28 and name HD# ) (resid 29 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 31 and name HN ) (resid 31 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 40 and name HN ) (resid 52 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 43 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 44 and name HN ) (resid 93 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 44 and name HN ) (resid 49 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 48 and name HD1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 50 and name HE1 ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 55 and name HN ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 55 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 36 and name HE# ) (resid 56 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 60 and name HN ) (resid 60 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 67 and name HN ) (resid 67 and name HE3 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 24 and name HB ) (resid 63 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 18 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 21 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 69 and name HA ) (resid 69 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 69 and name HA ) (resid 69 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 70 and name HD# ) (resid 74 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 70 and name HD# ) (resid 71 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 15 and name HB# ) (resid 78 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 77 and name HG# ) (resid 80 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 10 and name HB# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 8 and name HG# ) (resid 86 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 90 and name HB2 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 90 and name HB1 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 85 and name HB ) (resid 93 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 93 and name HE# ) (resid 94 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 83 and name HN ) (resid 95 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HB ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 2 and name HB# ) (resid 4 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 4 and name HG2# ) (resid 5 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 8 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 13 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 13 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 14 and name HD1# ) (resid 16 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HN ) (resid 22 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 22 and name HN ) (resid 22 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 34 and name HB# ) (resid 36 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 39 and name HG2# ) (resid 54 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 54 and name HE# ) (resid 55 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 24 and name HD1# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 26 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 63 and name HD1# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 63 and name HD2# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 74 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 81 and name HN ) (resid 96 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 82 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 82 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 96 and name HG2# ) (resid 97 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 50 and name HA ) (resid 50 and name HD1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HD# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HE# ) 0.000 0.000 6.780 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 42 and name HB2 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HB1 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 50 and name HN ) (resid 50 and name HE3 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 67 and name HB1 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 20 and name HA ) (resid 67 and name HD1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 67 and name HH2 ) (resid 70 and name HD# ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 67 and name HD1 ) (resid 68 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HG ) (resid 93 and name HD# ) 0.000 0.000 6.650 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 85 and name HB ) (resid 93 and name HD# ) 0.000 0.000 6.930 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 43 and name HG ) (resid 93 and name HE# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 44 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 93 and name HD# ) (resid 94 and name HN ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 80 and name HA ) (resid 97 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 97 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.900 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 83 and name HN ) (resid 97 and name HE# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 83 and name HA ) (resid 97 and name HE# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 83 and name HB2 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 83 and name HB1 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 84 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 42 and name HA ) (resid 92 and name HD# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 42 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 42 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 92 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG12 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 81 and name HA ) (resid 97 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 31 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 28 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.830 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 28 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 9 and name HE# ) (resid 32 and name HD# ) 0.000 0.000 9.590 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD2 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 29 and name HB# ) (resid 32 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 29 and name HA ) (resid 32 and name HE# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 18 and name HB2 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HB ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 18 and name HB1 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 9 and name HE# ) (resid 32 and name HE# ) 0.000 0.000 9.220 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 28 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 8.680 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 84 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 9 and name HD# ) (resid 10 and name HN ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HE# ) 0.000 0.000 7.050 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 40 and name HG1# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 40 and name HG2# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 45 and name HE# ) (resid 95 and name HD1# ) 0.000 0.000 6.950 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG2# ) 0.000 0.000 7.520 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 32 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HE# ) 0.000 0.000 6.670 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD# ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG# ) (resid 31 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG# ) (resid 31 and name HE# ) 0.000 0.000 7.770 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG# ) (resid 86 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.930 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG# ) (resid 87 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.840 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 7 and name HG# ) (resid 89 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 8 and name HN ) (resid 8 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.920 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 8 and name HE2# ) (resid 85 and name HG1# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 9 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 9 and name HN ) (resid 84 and name HB# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 9 and name HE# ) (resid 25 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 11 and name HN ) (resid 22 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 11 and name HN ) (resid 82 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.480 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.800 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.540 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 13 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.430 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 14 and name HN ) (resid 17 and name HB# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 14 and name HN ) (resid 23 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 14 and name HG1# ) (resid 15 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 16 and name HB# ) (resid 18 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 17 and name HG# ) (resid 20 and name HN ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 18 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 18 and name HB# ) (resid 67 and name HZ2 ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 19 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 21 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HN ) (resid 22 and name HD# ) 0.000 0.000 6.150 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 22 and name HN ) (resid 67 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HB# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.450 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 22 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.630 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD# ) (resid 67 and name HE1 ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.350 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.370 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 23 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 24 and name HG1# ) (resid 32 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.890 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.740 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 25 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 25 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 25 and name HB# ) (resid 28 and name HD# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 25 and name HB# ) (resid 29 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 25 and name HG# ) (resid 28 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 25 and name HD# ) (resid 26 and name HN ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 25 and name HD# ) (resid 28 and name HD# ) 0.000 0.000 7.080 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 25 and name HD# ) (resid 32 and name HE# ) 0.000 0.000 6.920 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 26 and name HA ) (resid 29 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 26 and name HD# ) (resid 28 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 26 and name HD# ) (resid 29 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.490 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 27 and name HA# ) (resid 29 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.960 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 31 and name HD# ) (resid 88 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 31 and name HE# ) (resid 88 and name HD# ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 32 and name HN ) (resid 33 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD# ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 32 and name HD# ) (resid 37 and name HD# ) 0.000 0.000 7.760 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 32 and name HE# ) (resid 33 and name HD# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 33 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 34 and name HN ) (resid 35 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 36 and name HD# ) (resid 56 and name HG# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 36 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.120 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 40 and name HG# ) (resid 42 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 40 and name HG# ) (resid 54 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.720 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 40 and name HG# ) (resid 92 and name HD# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.810 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 42 and name HB# ) (resid 43 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HB# ) (resid 49 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HB# ) (resid 50 and name HE3 ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.290 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.240 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.870 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.980 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.240 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD# ) (resid 94 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 43 and name HN ) (resid 92 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.940 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HB# ) (resid 93 and name HD# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 43 and name HB# ) (resid 94 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.970 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.400 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.890 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG1# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 48 and name HN ) (resid 48 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 50 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HD2# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 50 and name HE1 ) (resid 69 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 52 and name HA ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.840 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.640 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.940 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 53 and name HG# ) (resid 54 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.780 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 54 and name HG# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 54 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.220 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 55 and name HB# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 55 and name HD# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 56 and name HN ) (resid 61 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.790 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 56 and name HG# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 56 and name HD# ) (resid 61 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 66 and name HA# ) (resid 69 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 67 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 67 and name HB# ) (resid 67 and name HE3 ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.680 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.110 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.720 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 67 and name HH2 ) (resid 71 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 68 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 68 and name HG# ) (resid 72 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 68 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 69 and name HN ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 69 and name HN ) (resid 72 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HN ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.230 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 71 and name HA ) (resid 76 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 71 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 71 and name HG# ) (resid 75 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.980 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 72 and name HG# ) (resid 73 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.050 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.530 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.490 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.080 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.940 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 77 and name HB# ) (resid 80 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 81 and name HN ) (resid 97 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.850 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 83 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 83 and name HB# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 83 and name HB# ) (resid 95 and name HG2# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 83 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 83 and name HB# ) (resid 97 and name HE# ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 83 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.870 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 3 atoms have been selected out of 4800 NOE>assign (resid 84 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 84 and name HD# ) (resid 93 and name HB# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 84 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.100 SELRPN: 3 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 NOE>assign (resid 88 and name HG# ) (resid 89 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 92 and name HB# ) (resid 94 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 1 atoms have been selected out of 4800 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4800 SELRPN: 2 atoms have been selected out of 4800 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/at1g16640/9valid/9a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -62.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -42.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -3 17 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PHI 50.0 70.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PSI 7.0 49.0 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -116 20 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 90 ARG+ PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4800 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4800 force-constant= 1 140 27 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3123 atoms have been selected out of 4800 SELRPN: 3123 atoms have been selected out of 4800 SELRPN: 3123 atoms have been selected out of 4800 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1677 atoms have been selected out of 4800 SELRPN: 1677 atoms have been selected out of 4800 SELRPN: 1677 atoms have been selected out of 4800 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1677 atoms have been selected out of 4800 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9369 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12520 exclusions, 4287 interactions(1-4) and 8233 GB exclusions NBONDS: found 465502 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-3712.324 grad(E)=746.668 E(BOND)=897.313 E(ANGL)=341.742 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5067.133 E(ELEC)=-10752.908 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-3799.121 grad(E)=746.644 E(BOND)=902.552 E(ANGL)=349.623 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5058.305 E(ELEC)=-10843.998 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-3902.486 grad(E)=746.638 E(BOND)=974.173 E(ANGL)=454.759 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5034.674 E(ELEC)=-11100.489 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-4041.507 grad(E)=746.624 E(BOND)=1075.950 E(ANGL)=391.405 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5015.616 E(ELEC)=-11258.875 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-4106.509 grad(E)=746.628 E(BOND)=1279.390 E(ANGL)=349.656 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=4993.308 E(ELEC)=-11463.259 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-4306.319 grad(E)=746.623 E(BOND)=1316.425 E(ANGL)=351.754 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=4992.436 E(ELEC)=-11701.331 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-4432.180 grad(E)=746.647 E(BOND)=1579.584 E(ANGL)=369.689 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5002.980 E(ELEC)=-12118.830 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-4764.568 grad(E)=746.684 E(BOND)=1458.567 E(ANGL)=416.779 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5035.368 E(ELEC)=-12409.679 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-4764.669 grad(E)=746.687 E(BOND)=1458.578 E(ANGL)=420.707 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5036.414 E(ELEC)=-12414.765 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-5099.353 grad(E)=746.661 E(BOND)=1451.657 E(ANGL)=423.248 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5075.613 E(ELEC)=-12784.268 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-5103.643 grad(E)=746.651 E(BOND)=1440.312 E(ANGL)=401.181 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5069.150 E(ELEC)=-12748.683 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-5242.849 grad(E)=746.630 E(BOND)=1229.926 E(ANGL)=381.238 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5060.209 E(ELEC)=-12648.618 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-5246.976 grad(E)=746.623 E(BOND)=1251.952 E(ANGL)=368.617 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5061.260 E(ELEC)=-12663.201 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-5309.317 grad(E)=746.616 E(BOND)=1171.578 E(ANGL)=352.957 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5058.944 E(ELEC)=-12627.193 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-5324.643 grad(E)=746.620 E(BOND)=1125.768 E(ANGL)=356.228 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5057.461 E(ELEC)=-12598.497 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-5372.850 grad(E)=746.624 E(BOND)=1068.225 E(ANGL)=422.266 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5047.143 E(ELEC)=-12644.880 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-5375.690 grad(E)=746.619 E(BOND)=1077.025 E(ANGL)=400.020 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5048.903 E(ELEC)=-12636.035 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-5447.549 grad(E)=746.617 E(BOND)=1039.658 E(ANGL)=397.037 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5045.523 E(ELEC)=-12664.164 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-5524.314 grad(E)=746.630 E(BOND)=1033.029 E(ANGL)=397.417 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5045.431 E(ELEC)=-12734.588 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-5712.181 grad(E)=746.633 E(BOND)=1129.420 E(ANGL)=373.788 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5028.821 E(ELEC)=-12978.607 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465756 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-5725.341 grad(E)=746.645 E(BOND)=1186.903 E(ANGL)=389.461 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5028.070 E(ELEC)=-13064.173 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-5781.553 grad(E)=746.646 E(BOND)=1523.119 E(ANGL)=404.584 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5011.660 E(ELEC)=-13455.313 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-5843.010 grad(E)=746.617 E(BOND)=1343.818 E(ANGL)=356.047 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5015.073 E(ELEC)=-13292.345 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-5881.243 grad(E)=746.614 E(BOND)=1282.404 E(ANGL)=353.904 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5012.849 E(ELEC)=-13264.797 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-5904.465 grad(E)=746.620 E(BOND)=1212.558 E(ANGL)=360.295 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5009.780 E(ELEC)=-13221.494 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-5950.835 grad(E)=746.621 E(BOND)=1125.068 E(ANGL)=393.990 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5014.317 E(ELEC)=-13218.607 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-5953.966 grad(E)=746.616 E(BOND)=1138.999 E(ANGL)=378.485 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5013.254 E(ELEC)=-13219.100 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-6005.655 grad(E)=746.615 E(BOND)=1087.778 E(ANGL)=386.144 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5023.117 E(ELEC)=-13237.092 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0010 ----------------------- | Etotal =-6050.997 grad(E)=746.624 E(BOND)=1027.277 E(ANGL)=416.047 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5047.906 E(ELEC)=-13276.623 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-6172.610 grad(E)=746.621 E(BOND)=1106.228 E(ANGL)=377.203 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5086.400 E(ELEC)=-13476.838 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-6175.109 grad(E)=746.626 E(BOND)=1129.110 E(ANGL)=379.398 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5094.737 E(ELEC)=-13512.751 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-6237.284 grad(E)=746.643 E(BOND)=1140.037 E(ANGL)=392.288 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5123.487 E(ELEC)=-13627.493 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0002 ----------------------- | Etotal =-6250.897 grad(E)=746.625 E(BOND)=1126.567 E(ANGL)=366.743 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5113.539 E(ELEC)=-13592.144 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-6314.638 grad(E)=746.620 E(BOND)=1239.472 E(ANGL)=385.146 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5129.519 E(ELEC)=-13803.172 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-6317.240 grad(E)=746.616 E(BOND)=1214.839 E(ANGL)=375.254 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5126.499 E(ELEC)=-13768.229 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-6356.982 grad(E)=746.614 E(BOND)=1240.226 E(ANGL)=365.687 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5140.197 E(ELEC)=-13837.489 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-6360.488 grad(E)=746.617 E(BOND)=1253.270 E(ANGL)=371.106 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5146.279 E(ELEC)=-13865.540 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-6422.764 grad(E)=746.615 E(BOND)=1202.112 E(ANGL)=370.164 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5157.311 E(ELEC)=-13886.747 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466274 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-6441.303 grad(E)=746.619 E(BOND)=1188.254 E(ANGL)=371.955 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5169.410 E(ELEC)=-13905.319 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0008 ----------------------- | Etotal =-6430.378 grad(E)=746.654 E(BOND)=1159.485 E(ANGL)=459.740 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5192.563 E(ELEC)=-13976.563 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | 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 | ------------------------------------------------------------------------------- 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 4800 X-PLOR> vector do (refx=x) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (refy=y) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (refz=z) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1890 atoms have been selected out of 4800 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4800 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4800 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4800 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4800 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4800 SELRPN: 0 atoms have been selected out of 4800 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14400 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12520 exclusions, 4287 interactions(1-4) and 8233 GB exclusions NBONDS: found 466274 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 =-6441.303 grad(E)=746.619 E(BOND)=1188.254 E(ANGL)=371.955 | | E(DIHE)=696.716 E(IMPR)=5.993 E(VDW )=5169.410 E(ELEC)=-13905.319 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-7121.625 grad(E)=618.419 E(BOND)=1180.175 E(ANGL)=371.737 | | E(DIHE)=696.714 E(IMPR)=5.995 E(VDW )=4497.370 E(ELEC)=-13905.302 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=28.142 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-9196.149 grad(E)=245.601 E(BOND)=1139.476 E(ANGL)=370.660 | | E(DIHE)=696.707 E(IMPR)=5.558 E(VDW )=2464.984 E(ELEC)=-13905.211 | | E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=28.136 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-10040.019 grad(E)=108.871 E(BOND)=1101.256 E(ANGL)=369.686 | | E(DIHE)=696.700 E(IMPR)=5.570 E(VDW )=1660.220 E(ELEC)=-13905.119 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=28.131 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-10454.031 grad(E)=51.569 E(BOND)=1060.593 E(ANGL)=368.693 | | E(DIHE)=696.692 E(IMPR)=5.589 E(VDW )=1287.754 E(ELEC)=-13905.010 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=28.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-10511.131 grad(E)=45.993 E(BOND)=1044.605 E(ANGL)=367.785 | | E(DIHE)=696.668 E(IMPR)=5.601 E(VDW )=1247.659 E(ELEC)=-13905.077 | | E(HARM)=0.001 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=28.105 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-10826.427 grad(E)=24.516 E(BOND)=915.764 E(ANGL)=360.183 | | E(DIHE)=696.465 E(IMPR)=5.716 E(VDW )=1069.708 E(ELEC)=-13905.647 | | E(HARM)=0.014 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=27.938 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11073.727 grad(E)=17.665 E(BOND)=748.353 E(ANGL)=349.163 | | E(DIHE)=696.148 E(IMPR)=5.937 E(VDW )=1002.130 E(ELEC)=-13906.504 | | E(HARM)=0.070 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=27.680 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11366.395 grad(E)=11.572 E(BOND)=512.414 E(ANGL)=326.668 | | E(DIHE)=695.415 E(IMPR)=6.768 E(VDW )=970.262 E(ELEC)=-13908.383 | | E(HARM)=0.363 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=27.093 | | 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= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-11495.292 grad(E)=8.691 E(BOND)=426.268 E(ANGL)=312.492 | | E(DIHE)=694.609 E(IMPR)=6.460 E(VDW )=949.076 E(ELEC)=-13913.728 | | E(HARM)=0.677 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=26.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-11635.650 grad(E)=7.500 E(BOND)=372.339 E(ANGL)=290.518 | | E(DIHE)=692.593 E(IMPR)=6.895 E(VDW )=900.970 E(ELEC)=-13927.106 | | E(HARM)=2.108 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=24.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0003 ----------------------- | Etotal =-11810.848 grad(E)=5.112 E(BOND)=313.339 E(ANGL)=255.059 | | E(DIHE)=691.380 E(IMPR)=1.356 E(VDW )=849.367 E(ELEC)=-13946.771 | | E(HARM)=3.321 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=20.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-11845.205 grad(E)=6.849 E(BOND)=331.807 E(ANGL)=242.114 | | E(DIHE)=690.661 E(IMPR)=1.979 E(VDW )=821.930 E(ELEC)=-13958.552 | | E(HARM)=4.617 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=18.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-11901.039 grad(E)=6.644 E(BOND)=322.949 E(ANGL)=184.803 | | E(DIHE)=688.065 E(IMPR)=146.685 E(VDW )=738.106 E(ELEC)=-14008.068 | | E(HARM)=10.856 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=12.188 | | 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 466301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 15 ------ stepsize= 0.0043 ----------------------- | Etotal =4144.223 grad(E)=102.832 E(BOND)=13746.539 E(ANGL)=2496.853 | | E(DIHE)=674.254 E(IMPR)=500.191 E(VDW )=562.523 E(ELEC)=-14421.636 | | E(HARM)=264.059 E(CDIH)=315.055 E(NCS )=0.000 E(NOE )=6.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-12027.397 grad(E)=5.376 E(BOND)=314.531 E(ANGL)=186.805 | | E(DIHE)=684.284 E(IMPR)=171.594 E(VDW )=659.693 E(ELEC)=-14078.269 | | E(HARM)=21.144 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=7.373 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-12025.352 grad(E)=6.418 E(BOND)=337.726 E(ANGL)=196.438 | | E(DIHE)=683.466 E(IMPR)=169.880 E(VDW )=644.303 E(ELEC)=-14094.467 | | E(HARM)=24.297 E(CDIH)=6.444 E(NCS )=0.000 E(NOE )=6.561 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12135.324 grad(E)=5.292 E(BOND)=318.223 E(ANGL)=181.452 | | E(DIHE)=682.180 E(IMPR)=139.762 E(VDW )=625.792 E(ELEC)=-14120.969 | | E(HARM)=28.328 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=5.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12135.511 grad(E)=5.528 E(BOND)=321.619 E(ANGL)=181.877 | | E(DIHE)=682.092 E(IMPR)=138.742 E(VDW )=624.437 E(ELEC)=-14122.809 | | E(HARM)=28.699 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=5.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-12250.717 grad(E)=4.193 E(BOND)=314.836 E(ANGL)=186.988 | | E(DIHE)=679.684 E(IMPR)=110.282 E(VDW )=590.288 E(ELEC)=-14181.269 | | E(HARM)=41.349 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=4.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12250.912 grad(E)=4.388 E(BOND)=317.741 E(ANGL)=187.982 | | E(DIHE)=679.583 E(IMPR)=109.533 E(VDW )=588.962 E(ELEC)=-14183.773 | | E(HARM)=41.991 E(CDIH)=2.572 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-12317.535 grad(E)=4.189 E(BOND)=312.913 E(ANGL)=193.415 | | E(DIHE)=677.672 E(IMPR)=98.662 E(VDW )=572.645 E(ELEC)=-14231.756 | | E(HARM)=53.116 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=4.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12317.924 grad(E)=3.889 E(BOND)=309.542 E(ANGL)=192.178 | | E(DIHE)=677.806 E(IMPR)=99.136 E(VDW )=573.701 E(ELEC)=-14228.367 | | E(HARM)=52.235 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=4.314 | | 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= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-12377.695 grad(E)=3.168 E(BOND)=294.600 E(ANGL)=196.200 | | E(DIHE)=676.223 E(IMPR)=97.773 E(VDW )=559.242 E(ELEC)=-14270.532 | | E(HARM)=63.270 E(CDIH)=1.275 E(NCS )=0.000 E(NOE )=4.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-12379.309 grad(E)=3.673 E(BOND)=298.985 E(ANGL)=198.623 | | E(DIHE)=675.924 E(IMPR)=97.852 E(VDW )=556.703 E(ELEC)=-14278.653 | | E(HARM)=65.645 E(CDIH)=1.357 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 | ------------------------------------------------------------------------------- NBONDS: found 466337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12440.774 grad(E)=3.339 E(BOND)=289.952 E(ANGL)=201.697 | | E(DIHE)=674.015 E(IMPR)=99.225 E(VDW )=540.796 E(ELEC)=-14332.231 | | E(HARM)=79.114 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=4.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-12441.528 grad(E)=3.733 E(BOND)=293.632 E(ANGL)=203.507 | | E(DIHE)=673.788 E(IMPR)=99.521 E(VDW )=539.027 E(ELEC)=-14338.844 | | E(HARM)=80.972 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=4.399 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-12488.677 grad(E)=4.325 E(BOND)=319.356 E(ANGL)=221.265 | | E(DIHE)=670.707 E(IMPR)=101.822 E(VDW )=520.679 E(ELEC)=-14432.239 | | E(HARM)=102.742 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=4.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-12491.654 grad(E)=3.417 E(BOND)=305.314 E(ANGL)=215.642 | | E(DIHE)=671.305 E(IMPR)=101.167 E(VDW )=523.905 E(ELEC)=-14413.935 | | E(HARM)=98.079 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=4.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-12540.774 grad(E)=3.161 E(BOND)=306.119 E(ANGL)=215.464 | | E(DIHE)=668.998 E(IMPR)=105.645 E(VDW )=516.434 E(ELEC)=-14474.753 | | E(HARM)=114.332 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=5.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-12541.910 grad(E)=3.665 E(BOND)=311.654 E(ANGL)=216.848 | | E(DIHE)=668.598 E(IMPR)=106.548 E(VDW )=515.328 E(ELEC)=-14485.511 | | E(HARM)=117.476 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=5.102 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-12600.042 grad(E)=3.248 E(BOND)=303.010 E(ANGL)=212.151 | | E(DIHE)=666.185 E(IMPR)=108.893 E(VDW )=512.326 E(ELEC)=-14548.093 | | E(HARM)=138.274 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=5.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-12601.496 grad(E)=3.783 E(BOND)=307.385 E(ANGL)=213.609 | | E(DIHE)=665.763 E(IMPR)=109.504 E(VDW )=512.066 E(ELEC)=-14559.693 | | E(HARM)=142.528 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=5.617 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-12644.464 grad(E)=3.929 E(BOND)=319.390 E(ANGL)=227.868 | | E(DIHE)=662.409 E(IMPR)=112.090 E(VDW )=508.502 E(ELEC)=-14659.295 | | E(HARM)=176.685 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=6.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-12648.261 grad(E)=3.065 E(BOND)=307.224 E(ANGL)=222.226 | | E(DIHE)=663.105 E(IMPR)=111.332 E(VDW )=508.869 E(ELEC)=-14637.285 | | E(HARM)=168.601 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=5.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-12679.471 grad(E)=2.795 E(BOND)=303.091 E(ANGL)=227.615 | | E(DIHE)=661.611 E(IMPR)=111.393 E(VDW )=508.427 E(ELEC)=-14684.176 | | E(HARM)=185.328 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=5.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12679.727 grad(E)=3.019 E(BOND)=304.896 E(ANGL)=228.555 | | E(DIHE)=661.468 E(IMPR)=111.427 E(VDW )=508.446 E(ELEC)=-14688.830 | | E(HARM)=187.071 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=5.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-12718.892 grad(E)=2.655 E(BOND)=299.595 E(ANGL)=226.881 | | E(DIHE)=660.340 E(IMPR)=108.844 E(VDW )=509.298 E(ELEC)=-14734.532 | | E(HARM)=203.605 E(CDIH)=1.137 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-12721.428 grad(E)=3.367 E(BOND)=305.312 E(ANGL)=228.072 | | E(DIHE)=659.990 E(IMPR)=108.186 E(VDW )=509.826 E(ELEC)=-14749.459 | | E(HARM)=209.361 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=5.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-12769.785 grad(E)=2.742 E(BOND)=305.079 E(ANGL)=231.741 | | E(DIHE)=658.269 E(IMPR)=106.323 E(VDW )=511.667 E(ELEC)=-14823.362 | | E(HARM)=232.864 E(CDIH)=1.423 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14400 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13002.649 grad(E)=2.695 E(BOND)=305.079 E(ANGL)=231.741 | | E(DIHE)=658.269 E(IMPR)=106.323 E(VDW )=511.667 E(ELEC)=-14823.362 | | E(HARM)=0.000 E(CDIH)=1.423 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13011.220 grad(E)=2.018 E(BOND)=299.193 E(ANGL)=229.806 | | E(DIHE)=658.191 E(IMPR)=105.855 E(VDW )=512.016 E(ELEC)=-14823.767 | | E(HARM)=0.006 E(CDIH)=1.277 E(NCS )=0.000 E(NOE )=6.204 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13020.151 grad(E)=2.120 E(BOND)=295.417 E(ANGL)=226.306 | | E(DIHE)=657.999 E(IMPR)=104.695 E(VDW )=512.915 E(ELEC)=-14824.778 | | E(HARM)=0.077 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=6.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13036.546 grad(E)=1.567 E(BOND)=291.345 E(ANGL)=219.953 | | E(DIHE)=657.823 E(IMPR)=103.701 E(VDW )=514.134 E(ELEC)=-14830.570 | | E(HARM)=0.193 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=6.224 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13042.408 grad(E)=2.297 E(BOND)=295.662 E(ANGL)=215.371 | | E(DIHE)=657.643 E(IMPR)=102.702 E(VDW )=515.497 E(ELEC)=-14836.672 | | E(HARM)=0.437 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=6.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13067.695 grad(E)=2.334 E(BOND)=297.931 E(ANGL)=207.430 | | E(DIHE)=657.474 E(IMPR)=99.294 E(VDW )=519.658 E(ELEC)=-14858.125 | | E(HARM)=1.244 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=6.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13068.172 grad(E)=2.676 E(BOND)=300.747 E(ANGL)=207.067 | | E(DIHE)=657.450 E(IMPR)=98.776 E(VDW )=520.347 E(ELEC)=-14861.508 | | E(HARM)=1.427 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=6.336 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13101.425 grad(E)=2.184 E(BOND)=298.202 E(ANGL)=204.134 | | E(DIHE)=657.039 E(IMPR)=95.212 E(VDW )=525.475 E(ELEC)=-14892.104 | | E(HARM)=3.100 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=6.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-13104.619 grad(E)=2.885 E(BOND)=303.878 E(ANGL)=206.232 | | E(DIHE)=656.877 E(IMPR)=93.789 E(VDW )=527.799 E(ELEC)=-14904.940 | | E(HARM)=4.079 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=6.290 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13142.897 grad(E)=2.642 E(BOND)=306.207 E(ANGL)=212.434 | | E(DIHE)=656.184 E(IMPR)=90.065 E(VDW )=535.942 E(ELEC)=-14960.574 | | E(HARM)=8.585 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=6.258 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13142.966 grad(E)=2.757 E(BOND)=307.433 E(ANGL)=213.072 | | E(DIHE)=656.154 E(IMPR)=89.916 E(VDW )=536.337 E(ELEC)=-14963.045 | | E(HARM)=8.835 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=6.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13176.812 grad(E)=2.972 E(BOND)=311.639 E(ANGL)=212.441 | | E(DIHE)=655.064 E(IMPR)=88.181 E(VDW )=549.042 E(ELEC)=-15016.649 | | E(HARM)=15.371 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=6.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-13176.830 grad(E)=2.904 E(BOND)=310.934 E(ANGL)=212.332 | | E(DIHE)=655.089 E(IMPR)=88.213 E(VDW )=548.735 E(ELEC)=-15015.418 | | E(HARM)=15.195 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=6.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13216.886 grad(E)=2.680 E(BOND)=308.622 E(ANGL)=208.635 | | E(DIHE)=653.647 E(IMPR)=87.809 E(VDW )=563.731 E(ELEC)=-15071.522 | | E(HARM)=23.883 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=6.234 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13218.218 grad(E)=3.209 E(BOND)=313.091 E(ANGL)=209.581 | | E(DIHE)=653.345 E(IMPR)=87.853 E(VDW )=567.244 E(ELEC)=-15083.931 | | E(HARM)=26.146 E(CDIH)=2.213 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13253.007 grad(E)=3.158 E(BOND)=319.024 E(ANGL)=217.744 | | E(DIHE)=650.861 E(IMPR)=89.684 E(VDW )=584.752 E(ELEC)=-15163.360 | | E(HARM)=40.891 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=6.144 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13253.984 grad(E)=2.680 E(BOND)=314.159 E(ANGL)=215.340 | | E(DIHE)=651.199 E(IMPR)=89.306 E(VDW )=582.063 E(ELEC)=-15152.018 | | E(HARM)=38.546 E(CDIH)=1.276 E(NCS )=0.000 E(NOE )=6.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13283.363 grad(E)=2.182 E(BOND)=311.494 E(ANGL)=215.165 | | E(DIHE)=649.647 E(IMPR)=91.986 E(VDW )=590.372 E(ELEC)=-15197.264 | | E(HARM)=48.499 E(CDIH)=0.844 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13284.345 grad(E)=2.585 E(BOND)=314.974 E(ANGL)=216.043 | | E(DIHE)=649.319 E(IMPR)=92.670 E(VDW )=592.365 E(ELEC)=-15207.267 | | E(HARM)=50.892 E(CDIH)=0.807 E(NCS )=0.000 E(NOE )=5.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13310.351 grad(E)=2.811 E(BOND)=315.208 E(ANGL)=217.698 | | E(DIHE)=647.633 E(IMPR)=95.631 E(VDW )=600.019 E(ELEC)=-15256.617 | | E(HARM)=63.535 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=5.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13310.493 grad(E)=2.614 E(BOND)=313.671 E(ANGL)=217.310 | | E(DIHE)=647.745 E(IMPR)=95.406 E(VDW )=599.462 E(ELEC)=-15253.217 | | E(HARM)=62.604 E(CDIH)=0.911 E(NCS )=0.000 E(NOE )=5.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13343.618 grad(E)=2.400 E(BOND)=313.375 E(ANGL)=215.410 | | E(DIHE)=646.035 E(IMPR)=98.971 E(VDW )=605.609 E(ELEC)=-15305.084 | | E(HARM)=75.181 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=5.617 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-13346.098 grad(E)=3.123 E(BOND)=320.278 E(ANGL)=216.337 | | E(DIHE)=645.438 E(IMPR)=100.355 E(VDW )=607.989 E(ELEC)=-15323.790 | | E(HARM)=80.113 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=5.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-13389.040 grad(E)=2.622 E(BOND)=317.594 E(ANGL)=213.536 | | E(DIHE)=643.255 E(IMPR)=104.232 E(VDW )=617.601 E(ELEC)=-15393.527 | | E(HARM)=100.271 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=6.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-13390.942 grad(E)=3.192 E(BOND)=323.152 E(ANGL)=214.823 | | E(DIHE)=642.703 E(IMPR)=105.373 E(VDW )=620.374 E(ELEC)=-15411.757 | | E(HARM)=106.047 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=6.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13431.323 grad(E)=3.259 E(BOND)=321.740 E(ANGL)=222.112 | | E(DIHE)=640.072 E(IMPR)=109.137 E(VDW )=633.426 E(ELEC)=-15502.756 | | E(HARM)=135.915 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=6.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-13431.741 grad(E)=2.951 E(BOND)=319.017 E(ANGL)=220.581 | | E(DIHE)=640.306 E(IMPR)=108.741 E(VDW )=632.115 E(ELEC)=-15494.343 | | E(HARM)=132.950 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=6.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13460.227 grad(E)=2.811 E(BOND)=327.143 E(ANGL)=229.171 | | E(DIHE)=638.558 E(IMPR)=109.530 E(VDW )=643.058 E(ELEC)=-15573.528 | | E(HARM)=157.382 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=7.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-13461.062 grad(E)=2.391 E(BOND)=322.263 E(ANGL)=227.120 | | E(DIHE)=638.803 E(IMPR)=109.369 E(VDW )=641.382 E(ELEC)=-15562.040 | | E(HARM)=153.665 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=7.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13482.005 grad(E)=2.076 E(BOND)=323.431 E(ANGL)=228.099 | | E(DIHE)=638.144 E(IMPR)=108.355 E(VDW )=647.820 E(ELEC)=-15603.297 | | E(HARM)=167.080 E(CDIH)=1.086 E(NCS )=0.000 E(NOE )=7.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-13482.272 grad(E)=2.304 E(BOND)=325.476 E(ANGL)=228.550 | | E(DIHE)=638.065 E(IMPR)=108.256 E(VDW )=648.674 E(ELEC)=-15608.534 | | E(HARM)=168.847 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=7.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13507.584 grad(E)=2.025 E(BOND)=323.428 E(ANGL)=227.613 | | E(DIHE)=637.092 E(IMPR)=106.697 E(VDW )=654.068 E(ELEC)=-15648.037 | | E(HARM)=183.500 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=7.136 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-13509.990 grad(E)=2.674 E(BOND)=328.161 E(ANGL)=228.880 | | E(DIHE)=636.723 E(IMPR)=106.238 E(VDW )=656.562 E(ELEC)=-15664.604 | | E(HARM)=189.957 E(CDIH)=1.008 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13535.392 grad(E)=2.441 E(BOND)=325.887 E(ANGL)=235.791 | | E(DIHE)=635.769 E(IMPR)=103.787 E(VDW )=665.416 E(ELEC)=-15722.572 | | E(HARM)=212.535 E(CDIH)=1.295 E(NCS )=0.000 E(NOE )=6.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-13535.603 grad(E)=2.229 E(BOND)=324.493 E(ANGL)=234.711 | | E(DIHE)=635.839 E(IMPR)=103.933 E(VDW )=664.599 E(ELEC)=-15717.723 | | E(HARM)=210.561 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=6.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13555.256 grad(E)=1.909 E(BOND)=319.253 E(ANGL)=237.398 | | E(DIHE)=635.559 E(IMPR)=102.937 E(VDW )=669.831 E(ELEC)=-15752.958 | | E(HARM)=225.199 E(CDIH)=0.988 E(NCS )=0.000 E(NOE )=6.537 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-13555.528 grad(E)=2.130 E(BOND)=320.294 E(ANGL)=238.155 | | E(DIHE)=635.528 E(IMPR)=102.839 E(VDW )=670.580 E(ELEC)=-15757.630 | | E(HARM)=227.212 E(CDIH)=0.973 E(NCS )=0.000 E(NOE )=6.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13572.281 grad(E)=2.150 E(BOND)=320.770 E(ANGL)=241.305 | | E(DIHE)=634.812 E(IMPR)=101.667 E(VDW )=671.879 E(ELEC)=-15792.678 | | E(HARM)=242.337 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=6.447 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-13572.407 grad(E)=1.974 E(BOND)=319.597 E(ANGL)=240.831 | | E(DIHE)=634.866 E(IMPR)=101.746 E(VDW )=671.742 E(ELEC)=-15789.878 | | E(HARM)=241.090 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=6.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13590.811 grad(E)=1.672 E(BOND)=321.547 E(ANGL)=244.244 | | E(DIHE)=634.153 E(IMPR)=100.985 E(VDW )=670.528 E(ELEC)=-15822.092 | | E(HARM)=252.232 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=6.275 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4800 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4800 atoms have been selected out of 4800 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1890 atoms have been selected out of 4800 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.40032 -17.73760 -3.37506 velocity [A/ps] : 0.00696 -0.00934 -0.01257 ang. mom. [amu A/ps] : 113110.04282 -32015.71722-116153.36529 kin. ener. [Kcal/mol] : 0.08424 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.40032 -17.73760 -3.37506 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)=-12424.179 E(kin)=1418.863 temperature=99.167 | | Etotal =-13843.042 grad(E)=1.750 E(BOND)=321.547 E(ANGL)=244.244 | | E(DIHE)=634.153 E(IMPR)=100.985 E(VDW )=670.528 E(ELEC)=-15822.092 | | E(HARM)=0.000 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=6.275 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11101.376 E(kin)=1266.588 temperature=88.524 | | Etotal =-12367.964 grad(E)=16.493 E(BOND)=750.315 E(ANGL)=570.260 | | E(DIHE)=641.044 E(IMPR)=121.403 E(VDW )=646.713 E(ELEC)=-15586.351 | | E(HARM)=476.434 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=10.064 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11592.921 E(kin)=1217.938 temperature=85.124 | | Etotal =-12810.858 grad(E)=13.558 E(BOND)=601.388 E(ANGL)=459.415 | | E(DIHE)=636.621 E(IMPR)=109.941 E(VDW )=705.391 E(ELEC)=-15697.970 | | E(HARM)=361.938 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=9.921 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=419.326 E(kin)=147.259 temperature=10.292 | | Etotal =339.652 grad(E)=2.366 E(BOND)=80.182 E(ANGL)=73.794 | | E(DIHE)=1.499 E(IMPR)=5.371 E(VDW )=33.537 E(ELEC)=75.630 | | E(HARM)=165.904 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=1.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11236.502 E(kin)=1443.223 temperature=100.870 | | Etotal =-12679.725 grad(E)=15.735 E(BOND)=604.858 E(ANGL)=555.237 | | E(DIHE)=640.354 E(IMPR)=127.000 E(VDW )=749.882 E(ELEC)=-15811.396 | | E(HARM)=440.687 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=10.546 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11150.870 E(kin)=1459.393 temperature=102.000 | | Etotal =-12610.263 grad(E)=14.817 E(BOND)=638.315 E(ANGL)=515.839 | | E(DIHE)=638.532 E(IMPR)=123.367 E(VDW )=684.577 E(ELEC)=-15701.700 | | E(HARM)=478.928 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=9.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.563 E(kin)=98.887 temperature=6.911 | | Etotal =106.614 grad(E)=1.538 E(BOND)=69.643 E(ANGL)=53.034 | | E(DIHE)=2.461 E(IMPR)=2.760 E(VDW )=28.009 E(ELEC)=72.124 | | E(HARM)=23.067 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=0.717 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11371.895 E(kin)=1338.665 temperature=93.562 | | Etotal =-12710.561 grad(E)=14.187 E(BOND)=619.852 E(ANGL)=487.627 | | E(DIHE)=637.576 E(IMPR)=116.654 E(VDW )=694.984 E(ELEC)=-15699.835 | | E(HARM)=420.433 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=9.647 | | 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 100 steps ----------------------- | E(kin)+E(total)=371.224 E(kin)=174.090 temperature=12.167 | | Etotal =270.970 grad(E)=2.093 E(BOND)=77.334 E(ANGL)=70.178 | | E(DIHE)=2.250 E(IMPR)=7.956 E(VDW )=32.602 E(ELEC)=73.921 | | E(HARM)=132.097 E(CDIH)=0.773 E(NCS )=0.000 E(NOE )=0.988 | | 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 467962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11268.104 E(kin)=1506.225 temperature=105.273 | | Etotal =-12774.329 grad(E)=13.550 E(BOND)=616.784 E(ANGL)=458.693 | | E(DIHE)=640.616 E(IMPR)=123.698 E(VDW )=657.549 E(ELEC)=-15717.497 | | E(HARM)=432.201 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=10.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11256.946 E(kin)=1438.119 temperature=100.513 | | Etotal =-12695.065 grad(E)=14.434 E(BOND)=628.845 E(ANGL)=506.837 | | E(DIHE)=638.852 E(IMPR)=125.190 E(VDW )=707.176 E(ELEC)=-15741.505 | | E(HARM)=426.666 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=10.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.719 E(kin)=84.297 temperature=5.892 | | Etotal =81.729 grad(E)=1.368 E(BOND)=61.956 E(ANGL)=38.799 | | E(DIHE)=1.875 E(IMPR)=2.617 E(VDW )=29.093 E(ELEC)=36.498 | | E(HARM)=5.630 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=1.398 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11333.579 E(kin)=1371.817 temperature=95.879 | | Etotal =-12705.395 grad(E)=14.270 E(BOND)=622.850 E(ANGL)=494.030 | | E(DIHE)=638.001 E(IMPR)=119.499 E(VDW )=699.048 E(ELEC)=-15713.725 | | E(HARM)=422.510 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=9.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=308.026 E(kin)=157.389 temperature=11.000 | | Etotal =226.340 grad(E)=1.886 E(BOND)=72.695 E(ANGL)=62.186 | | E(DIHE)=2.216 E(IMPR)=7.789 E(VDW )=31.997 E(ELEC)=66.879 | | E(HARM)=107.946 E(CDIH)=0.797 E(NCS )=0.000 E(NOE )=1.158 | | 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 467831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11366.241 E(kin)=1363.556 temperature=95.302 | | Etotal =-12729.797 grad(E)=14.766 E(BOND)=637.860 E(ANGL)=491.941 | | E(DIHE)=640.723 E(IMPR)=111.743 E(VDW )=729.932 E(ELEC)=-15799.698 | | E(HARM)=443.466 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=11.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11330.104 E(kin)=1445.356 temperature=101.019 | | Etotal =-12775.460 grad(E)=14.285 E(BOND)=609.504 E(ANGL)=482.297 | | E(DIHE)=641.109 E(IMPR)=116.531 E(VDW )=674.645 E(ELEC)=-15740.872 | | E(HARM)=428.936 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=9.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.126 E(kin)=59.339 temperature=4.147 | | Etotal =57.579 grad(E)=0.837 E(BOND)=45.521 E(ANGL)=26.530 | | E(DIHE)=0.800 E(IMPR)=5.769 E(VDW )=28.502 E(ELEC)=40.847 | | E(HARM)=5.726 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=1.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11332.710 E(kin)=1390.202 temperature=97.164 | | Etotal =-12722.912 grad(E)=14.274 E(BOND)=619.513 E(ANGL)=491.097 | | E(DIHE)=638.778 E(IMPR)=118.757 E(VDW )=692.947 E(ELEC)=-15720.512 | | E(HARM)=424.117 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=9.733 | | 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 200 steps ----------------------- | E(kin)+E(total)=267.058 E(kin)=143.083 temperature=10.000 | | Etotal =200.428 grad(E)=1.686 E(BOND)=67.192 E(ANGL)=55.697 | | E(DIHE)=2.378 E(IMPR)=7.448 E(VDW )=32.903 E(ELEC)=62.529 | | E(HARM)=93.569 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=1.182 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.40176 -17.73648 -3.37419 velocity [A/ps] : -0.00325 0.00181 0.01059 ang. mom. [amu A/ps] : -24172.80136 -68304.29921 -85869.77994 kin. ener. [Kcal/mol] : 0.03612 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: 4800 atoms have been selected out of 4800 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4800 atoms have been selected out of 4800 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1890 atoms have been selected out of 4800 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.40176 -17.73648 -3.37419 velocity [A/ps] : 0.03392 0.00434 0.02201 ang. mom. [amu A/ps] :-101167.87915-103275.77350-103792.24537 kin. ener. [Kcal/mol] : 0.47433 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.40176 -17.73648 -3.37419 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)=-10322.524 E(kin)=2850.739 temperature=199.244 | | Etotal =-13173.263 grad(E)=14.483 E(BOND)=637.860 E(ANGL)=491.941 | | E(DIHE)=640.723 E(IMPR)=111.743 E(VDW )=729.932 E(ELEC)=-15799.698 | | E(HARM)=0.000 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=11.175 | | 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 468180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8412.362 E(kin)=2692.716 temperature=188.199 | | Etotal =-11105.077 grad(E)=23.635 E(BOND)=1258.640 E(ANGL)=883.065 | | E(DIHE)=636.331 E(IMPR)=136.634 E(VDW )=652.810 E(ELEC)=-15523.314 | | E(HARM)=832.606 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=13.650 | | 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)=-9151.310 E(kin)=2549.516 temperature=178.191 | | Etotal =-11700.826 grad(E)=21.348 E(BOND)=1024.794 E(ANGL)=773.039 | | E(DIHE)=636.823 E(IMPR)=120.867 E(VDW )=751.705 E(ELEC)=-15696.942 | | E(HARM)=670.480 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=13.338 | | 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 50 steps ----------------------- | E(kin)+E(total)=616.977 E(kin)=181.447 temperature=12.682 | | Etotal =508.889 grad(E)=1.797 E(BOND)=101.853 E(ANGL)=93.728 | | E(DIHE)=2.980 E(IMPR)=11.609 E(VDW )=56.507 E(ELEC)=122.904 | | E(HARM)=285.317 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=1.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8464.849 E(kin)=2879.422 temperature=201.249 | | Etotal =-11344.272 grad(E)=23.989 E(BOND)=1112.657 E(ANGL)=910.690 | | E(DIHE)=644.748 E(IMPR)=128.661 E(VDW )=814.888 E(ELEC)=-15740.305 | | E(HARM)=767.009 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=14.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8403.031 E(kin)=2876.886 temperature=201.072 | | Etotal =-11279.917 grad(E)=22.938 E(BOND)=1120.942 E(ANGL)=853.023 | | E(DIHE)=638.139 E(IMPR)=129.428 E(VDW )=719.562 E(ELEC)=-15566.839 | | E(HARM)=805.770 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=14.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.379 E(kin)=98.383 temperature=6.876 | | Etotal =101.420 grad(E)=1.057 E(BOND)=77.012 E(ANGL)=53.059 | | E(DIHE)=2.074 E(IMPR)=3.426 E(VDW )=46.426 E(ELEC)=90.069 | | E(HARM)=16.135 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=1.181 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8777.171 E(kin)=2713.201 temperature=189.631 | | Etotal =-11490.372 grad(E)=22.143 E(BOND)=1072.868 E(ANGL)=813.031 | | E(DIHE)=637.481 E(IMPR)=125.147 E(VDW )=735.633 E(ELEC)=-15631.891 | | E(HARM)=738.125 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=14.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=574.985 E(kin)=219.303 temperature=15.328 | | Etotal =422.987 grad(E)=1.675 E(BOND)=102.292 E(ANGL)=86.020 | | E(DIHE)=2.651 E(IMPR)=9.569 E(VDW )=54.152 E(ELEC)=125.860 | | E(HARM)=213.093 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=1.542 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8469.809 E(kin)=2840.023 temperature=198.495 | | Etotal =-11309.832 grad(E)=22.830 E(BOND)=1074.594 E(ANGL)=846.457 | | E(DIHE)=662.114 E(IMPR)=135.691 E(VDW )=715.402 E(ELEC)=-15556.714 | | E(HARM)=794.128 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=15.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8512.255 E(kin)=2859.966 temperature=199.889 | | Etotal =-11372.222 grad(E)=22.714 E(BOND)=1105.354 E(ANGL)=840.843 | | E(DIHE)=654.184 E(IMPR)=126.314 E(VDW )=766.525 E(ELEC)=-15634.681 | | E(HARM)=751.897 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=12.792 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.629 E(kin)=80.594 temperature=5.633 | | Etotal =80.511 grad(E)=0.819 E(BOND)=63.398 E(ANGL)=38.196 | | E(DIHE)=6.566 E(IMPR)=3.004 E(VDW )=30.377 E(ELEC)=51.411 | | E(HARM)=14.896 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=2.470 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8688.865 E(kin)=2762.123 temperature=193.050 | | Etotal =-11450.988 grad(E)=22.333 E(BOND)=1083.697 E(ANGL)=822.302 | | E(DIHE)=643.049 E(IMPR)=125.536 E(VDW )=745.931 E(ELEC)=-15632.821 | | E(HARM)=742.716 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=13.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=485.932 E(kin)=197.521 temperature=13.805 | | Etotal =352.904 grad(E)=1.472 E(BOND)=92.466 E(ANGL)=74.774 | | E(DIHE)=9.003 E(IMPR)=8.022 E(VDW )=49.746 E(ELEC)=106.973 | | E(HARM)=174.323 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=1.988 | | 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 468572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8595.463 E(kin)=2950.931 temperature=206.247 | | Etotal =-11546.394 grad(E)=21.608 E(BOND)=1068.091 E(ANGL)=766.637 | | E(DIHE)=662.771 E(IMPR)=123.016 E(VDW )=776.809 E(ELEC)=-15666.785 | | E(HARM)=706.892 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=11.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8487.295 E(kin)=2885.296 temperature=201.659 | | Etotal =-11372.591 grad(E)=22.741 E(BOND)=1102.476 E(ANGL)=826.680 | | E(DIHE)=665.604 E(IMPR)=128.329 E(VDW )=715.984 E(ELEC)=-15594.026 | | E(HARM)=763.715 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=14.290 | | 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)=46.507 E(kin)=65.169 temperature=4.555 | | Etotal =89.241 grad(E)=0.670 E(BOND)=64.140 E(ANGL)=32.909 | | E(DIHE)=1.948 E(IMPR)=3.401 E(VDW )=27.197 E(ELEC)=43.956 | | E(HARM)=39.440 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=1.895 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8638.473 E(kin)=2792.916 temperature=195.203 | | Etotal =-11431.389 grad(E)=22.435 E(BOND)=1088.391 E(ANGL)=823.396 | | E(DIHE)=648.688 E(IMPR)=126.234 E(VDW )=738.444 E(ELEC)=-15623.122 | | E(HARM)=747.966 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=13.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=430.414 E(kin)=182.119 temperature=12.729 | | Etotal =310.724 grad(E)=1.330 E(BOND)=86.644 E(ANGL)=66.841 | | E(DIHE)=12.535 E(IMPR)=7.254 E(VDW )=47.001 E(ELEC)=96.683 | | E(HARM)=152.522 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=1.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.39841 -17.72984 -3.37539 velocity [A/ps] : 0.00784 -0.02329 -0.02833 ang. mom. [amu A/ps] :-152536.27736 -17785.13980 -68570.25582 kin. ener. [Kcal/mol] : 0.40331 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: 4800 atoms have been selected out of 4800 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4800 atoms have been selected out of 4800 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1890 atoms have been selected out of 4800 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.39841 -17.72984 -3.37539 velocity [A/ps] : -0.01266 0.01764 -0.03734 ang. mom. [amu A/ps] :-131730.70137-133643.16822 74078.49977 kin. ener. [Kcal/mol] : 0.53508 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.39841 -17.72984 -3.37539 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)=-7832.378 E(kin)=4420.909 temperature=308.986 | | Etotal =-12253.286 grad(E)=21.161 E(BOND)=1068.091 E(ANGL)=766.637 | | E(DIHE)=662.771 E(IMPR)=123.016 E(VDW )=776.809 E(ELEC)=-15666.785 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=11.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5460.834 E(kin)=4148.967 temperature=289.980 | | Etotal =-9609.801 grad(E)=29.624 E(BOND)=1747.971 E(ANGL)=1235.178 | | E(DIHE)=653.096 E(IMPR)=165.209 E(VDW )=615.316 E(ELEC)=-15271.393 | | E(HARM)=1216.670 E(CDIH)=9.819 E(NCS )=0.000 E(NOE )=18.332 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6449.871 E(kin)=3902.761 temperature=272.772 | | Etotal =-10352.631 grad(E)=27.351 E(BOND)=1487.195 E(ANGL)=1094.682 | | E(DIHE)=657.962 E(IMPR)=138.881 E(VDW )=762.234 E(ELEC)=-15470.693 | | E(HARM)=954.834 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=16.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=793.429 E(kin)=215.784 temperature=15.082 | | Etotal =695.489 grad(E)=1.816 E(BOND)=121.849 E(ANGL)=120.190 | | E(DIHE)=3.442 E(IMPR)=12.186 E(VDW )=87.259 E(ELEC)=164.597 | | E(HARM)=412.242 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=3.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5605.229 E(kin)=4325.490 temperature=302.317 | | Etotal =-9930.720 grad(E)=29.362 E(BOND)=1605.338 E(ANGL)=1228.394 | | E(DIHE)=654.905 E(IMPR)=143.492 E(VDW )=815.265 E(ELEC)=-15492.666 | | E(HARM)=1086.081 E(CDIH)=9.655 E(NCS )=0.000 E(NOE )=18.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5519.831 E(kin)=4321.570 temperature=302.043 | | Etotal =-9841.400 grad(E)=28.938 E(BOND)=1606.881 E(ANGL)=1186.332 | | E(DIHE)=654.232 E(IMPR)=152.706 E(VDW )=726.937 E(ELEC)=-15305.898 | | E(HARM)=1112.259 E(CDIH)=7.052 E(NCS )=0.000 E(NOE )=18.097 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.771 E(kin)=86.187 temperature=6.024 | | Etotal =96.953 grad(E)=0.805 E(BOND)=71.077 E(ANGL)=59.435 | | E(DIHE)=2.912 E(IMPR)=9.416 E(VDW )=60.132 E(ELEC)=95.406 | | E(HARM)=28.891 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=1.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5984.851 E(kin)=4112.165 temperature=287.408 | | Etotal =-10097.016 grad(E)=28.144 E(BOND)=1547.038 E(ANGL)=1140.507 | | E(DIHE)=656.097 E(IMPR)=145.794 E(VDW )=744.586 E(ELEC)=-15388.295 | | E(HARM)=1033.546 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=17.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=729.391 E(kin)=266.169 temperature=18.603 | | Etotal =558.472 grad(E)=1.613 E(BOND)=116.322 E(ANGL)=105.304 | | E(DIHE)=3.693 E(IMPR)=12.898 E(VDW )=76.983 E(ELEC)=157.755 | | E(HARM)=302.629 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=2.804 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5566.977 E(kin)=4297.022 temperature=300.328 | | Etotal =-9864.000 grad(E)=28.706 E(BOND)=1577.119 E(ANGL)=1156.702 | | E(DIHE)=651.763 E(IMPR)=154.699 E(VDW )=735.933 E(ELEC)=-15300.017 | | E(HARM)=1131.796 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=23.984 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5623.496 E(kin)=4284.306 temperature=299.439 | | Etotal =-9907.802 grad(E)=28.703 E(BOND)=1586.482 E(ANGL)=1173.516 | | E(DIHE)=653.458 E(IMPR)=140.045 E(VDW )=766.250 E(ELEC)=-15333.810 | | E(HARM)=1084.894 E(CDIH)=6.012 E(NCS )=0.000 E(NOE )=15.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.790 E(kin)=66.504 temperature=4.648 | | Etotal =73.471 grad(E)=0.549 E(BOND)=53.091 E(ANGL)=47.091 | | E(DIHE)=1.535 E(IMPR)=7.052 E(VDW )=34.949 E(ELEC)=51.726 | | E(HARM)=36.545 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=3.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5864.399 E(kin)=4169.545 temperature=291.418 | | Etotal =-10033.945 grad(E)=28.330 E(BOND)=1560.186 E(ANGL)=1151.510 | | E(DIHE)=655.217 E(IMPR)=143.878 E(VDW )=751.807 E(ELEC)=-15370.133 | | E(HARM)=1050.662 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=16.699 | | 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 150 steps ----------------------- | E(kin)+E(total)=619.651 E(kin)=235.138 temperature=16.434 | | Etotal =466.565 grad(E)=1.380 E(BOND)=101.517 E(ANGL)=91.509 | | E(DIHE)=3.380 E(IMPR)=11.612 E(VDW )=66.801 E(ELEC)=134.695 | | E(HARM)=249.174 E(CDIH)=2.254 E(NCS )=0.000 E(NOE )=3.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5675.992 E(kin)=4399.808 temperature=307.512 | | Etotal =-10075.801 grad(E)=27.748 E(BOND)=1525.154 E(ANGL)=1120.925 | | E(DIHE)=667.214 E(IMPR)=146.229 E(VDW )=741.708 E(ELEC)=-15317.375 | | E(HARM)=1016.770 E(CDIH)=8.669 E(NCS )=0.000 E(NOE )=14.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5608.174 E(kin)=4312.761 temperature=301.428 | | Etotal =-9920.936 grad(E)=28.719 E(BOND)=1590.683 E(ANGL)=1175.621 | | E(DIHE)=660.246 E(IMPR)=149.811 E(VDW )=716.646 E(ELEC)=-15320.430 | | E(HARM)=1082.562 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=18.367 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.003 E(kin)=57.584 temperature=4.025 | | Etotal =69.259 grad(E)=0.509 E(BOND)=50.491 E(ANGL)=35.693 | | E(DIHE)=7.823 E(IMPR)=3.208 E(VDW )=10.498 E(ELEC)=36.040 | | E(HARM)=38.181 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=4.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5800.343 E(kin)=4205.349 temperature=293.921 | | Etotal =-10005.692 grad(E)=28.428 E(BOND)=1567.810 E(ANGL)=1157.538 | | E(DIHE)=656.475 E(IMPR)=145.361 E(VDW )=743.017 E(ELEC)=-15357.708 | | E(HARM)=1058.637 E(CDIH)=6.061 E(NCS )=0.000 E(NOE )=17.116 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=548.231 E(kin)=214.807 temperature=15.013 | | Etotal =408.480 grad(E)=1.234 E(BOND)=92.418 E(ANGL)=81.902 | | E(DIHE)=5.349 E(IMPR)=10.502 E(VDW )=60.051 E(ELEC)=119.979 | | E(HARM)=217.073 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=3.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.39451 -17.73376 -3.37430 velocity [A/ps] : 0.01874 -0.01625 0.05438 ang. mom. [amu A/ps] : 119722.97221 50488.84723 159893.02897 kin. ener. [Kcal/mol] : 1.02474 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: 4800 atoms have been selected out of 4800 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4800 atoms have been selected out of 4800 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1890 atoms have been selected out of 4800 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.39451 -17.73376 -3.37430 velocity [A/ps] : 0.03827 0.00731 0.03924 ang. mom. [amu A/ps] : -67440.39127-173765.64936 112012.34999 kin. ener. [Kcal/mol] : 0.87697 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.39451 -17.73376 -3.37430 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)=-5403.307 E(kin)=5689.263 temperature=397.634 | | Etotal =-11092.570 grad(E)=27.289 E(BOND)=1525.154 E(ANGL)=1120.925 | | E(DIHE)=667.214 E(IMPR)=146.229 E(VDW )=741.708 E(ELEC)=-15317.375 | | E(HARM)=0.000 E(CDIH)=8.669 E(NCS )=0.000 E(NOE )=14.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2583.735 E(kin)=5549.154 temperature=387.842 | | Etotal =-8132.889 grad(E)=34.516 E(BOND)=2188.506 E(ANGL)=1508.367 | | E(DIHE)=659.965 E(IMPR)=177.761 E(VDW )=602.754 E(ELEC)=-14865.486 | | E(HARM)=1565.242 E(CDIH)=7.676 E(NCS )=0.000 E(NOE )=22.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3776.751 E(kin)=5260.471 temperature=367.665 | | Etotal =-9037.222 grad(E)=32.479 E(BOND)=1958.158 E(ANGL)=1399.971 | | E(DIHE)=665.869 E(IMPR)=153.011 E(VDW )=710.256 E(ELEC)=-15157.514 | | E(HARM)=1204.721 E(CDIH)=9.214 E(NCS )=0.000 E(NOE )=19.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=924.150 E(kin)=213.598 temperature=14.929 | | Etotal =810.900 grad(E)=1.571 E(BOND)=142.319 E(ANGL)=104.633 | | E(DIHE)=2.367 E(IMPR)=11.891 E(VDW )=67.926 E(ELEC)=154.717 | | E(HARM)=528.344 E(CDIH)=3.144 E(NCS )=0.000 E(NOE )=2.803 | | 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 469138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2598.301 E(kin)=5712.219 temperature=399.239 | | Etotal =-8310.520 grad(E)=34.870 E(BOND)=2145.368 E(ANGL)=1569.844 | | E(DIHE)=651.063 E(IMPR)=167.590 E(VDW )=830.619 E(ELEC)=-15097.226 | | E(HARM)=1395.877 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=20.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2564.059 E(kin)=5731.630 temperature=400.595 | | Etotal =-8295.689 grad(E)=34.280 E(BOND)=2129.095 E(ANGL)=1534.371 | | E(DIHE)=652.879 E(IMPR)=165.569 E(VDW )=671.868 E(ELEC)=-14872.113 | | E(HARM)=1393.088 E(CDIH)=9.792 E(NCS )=0.000 E(NOE )=19.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.665 E(kin)=77.705 temperature=5.431 | | Etotal =79.014 grad(E)=0.591 E(BOND)=54.061 E(ANGL)=52.313 | | E(DIHE)=2.879 E(IMPR)=3.458 E(VDW )=83.618 E(ELEC)=94.307 | | E(HARM)=52.574 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=2.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3170.405 E(kin)=5496.050 temperature=384.130 | | Etotal =-8666.455 grad(E)=33.379 E(BOND)=2043.627 E(ANGL)=1467.171 | | E(DIHE)=659.374 E(IMPR)=159.290 E(VDW )=691.062 E(ELEC)=-15014.814 | | E(HARM)=1298.905 E(CDIH)=9.503 E(NCS )=0.000 E(NOE )=19.427 | | 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 100 steps ----------------------- | E(kin)+E(total)=891.547 E(kin)=285.182 temperature=19.932 | | Etotal =685.105 grad(E)=1.490 E(BOND)=137.453 E(ANGL)=106.575 | | E(DIHE)=7.009 E(IMPR)=10.775 E(VDW )=78.558 E(ELEC)=191.778 | | E(HARM)=387.074 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=2.710 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2629.237 E(kin)=5689.339 temperature=397.640 | | Etotal =-8318.576 grad(E)=34.345 E(BOND)=2125.893 E(ANGL)=1571.425 | | E(DIHE)=649.046 E(IMPR)=171.275 E(VDW )=654.519 E(ELEC)=-14900.608 | | E(HARM)=1379.444 E(CDIH)=7.568 E(NCS )=0.000 E(NOE )=22.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2640.858 E(kin)=5726.245 temperature=400.219 | | Etotal =-8367.103 grad(E)=34.130 E(BOND)=2107.573 E(ANGL)=1517.002 | | E(DIHE)=644.446 E(IMPR)=160.718 E(VDW )=741.690 E(ELEC)=-14952.093 | | E(HARM)=1383.299 E(CDIH)=8.400 E(NCS )=0.000 E(NOE )=21.861 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.821 E(kin)=68.860 temperature=4.813 | | Etotal =69.174 grad(E)=0.587 E(BOND)=50.114 E(ANGL)=51.733 | | E(DIHE)=4.642 E(IMPR)=7.666 E(VDW )=48.050 E(ELEC)=66.086 | | E(HARM)=19.118 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=3.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2993.889 E(kin)=5572.782 temperature=389.493 | | Etotal =-8566.671 grad(E)=33.630 E(BOND)=2064.942 E(ANGL)=1483.782 | | E(DIHE)=654.398 E(IMPR)=159.766 E(VDW )=707.938 E(ELEC)=-14993.907 | | E(HARM)=1327.036 E(CDIH)=9.135 E(NCS )=0.000 E(NOE )=20.238 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=769.643 E(kin)=259.953 temperature=18.169 | | Etotal =578.292 grad(E)=1.311 E(BOND)=119.756 E(ANGL)=94.953 | | E(DIHE)=9.458 E(IMPR)=9.871 E(VDW )=73.847 E(ELEC)=163.858 | | E(HARM)=318.730 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=3.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2830.678 E(kin)=5875.453 temperature=410.648 | | Etotal =-8706.131 grad(E)=32.917 E(BOND)=2038.726 E(ANGL)=1423.009 | | E(DIHE)=662.578 E(IMPR)=153.628 E(VDW )=800.278 E(ELEC)=-15137.772 | | E(HARM)=1325.458 E(CDIH)=7.764 E(NCS )=0.000 E(NOE )=20.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2697.495 E(kin)=5759.744 temperature=402.560 | | Etotal =-8457.240 grad(E)=34.050 E(BOND)=2110.919 E(ANGL)=1525.658 | | E(DIHE)=652.001 E(IMPR)=164.186 E(VDW )=694.854 E(ELEC)=-15011.088 | | E(HARM)=1377.214 E(CDIH)=8.592 E(NCS )=0.000 E(NOE )=20.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.302 E(kin)=64.858 temperature=4.533 | | Etotal =100.213 grad(E)=0.525 E(BOND)=51.889 E(ANGL)=51.314 | | E(DIHE)=3.929 E(IMPR)=5.342 E(VDW )=52.020 E(ELEC)=96.907 | | E(HARM)=34.170 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=2.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2919.791 E(kin)=5619.523 temperature=392.760 | | Etotal =-8539.313 grad(E)=33.735 E(BOND)=2076.436 E(ANGL)=1494.251 | | E(DIHE)=653.799 E(IMPR)=160.871 E(VDW )=704.667 E(ELEC)=-14998.202 | | E(HARM)=1339.580 E(CDIH)=9.000 E(NCS )=0.000 E(NOE )=20.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=679.466 E(kin)=241.427 temperature=16.874 | | Etotal =505.541 grad(E)=1.180 E(BOND)=108.745 E(ANGL)=88.029 | | E(DIHE)=8.487 E(IMPR)=9.159 E(VDW )=69.273 E(ELEC)=150.134 | | E(HARM)=277.409 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=2.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.39501 -17.73778 -3.37535 velocity [A/ps] : -0.02952 -0.00321 0.04068 ang. mom. [amu A/ps] : 170788.88430 97475.51450 11729.24239 kin. ener. [Kcal/mol] : 0.72753 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: 4800 atoms have been selected out of 4800 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4800 atoms have been selected out of 4800 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1890 atoms have been selected out of 4800 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.39501 -17.73778 -3.37535 velocity [A/ps] : -0.04757 0.03083 0.00194 ang. mom. [amu A/ps] : 137450.57569 20758.13082 -14400.41173 kin. ener. [Kcal/mol] : 0.92272 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.39501 -17.73778 -3.37535 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)=-2880.682 E(kin)=7150.908 temperature=499.792 | | Etotal =-10031.589 grad(E)=32.329 E(BOND)=2038.726 E(ANGL)=1423.009 | | E(DIHE)=662.578 E(IMPR)=153.628 E(VDW )=800.278 E(ELEC)=-15137.772 | | E(HARM)=0.000 E(CDIH)=7.764 E(NCS )=0.000 E(NOE )=20.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=418.107 E(kin)=6957.201 temperature=486.253 | | Etotal =-6539.094 grad(E)=38.750 E(BOND)=2732.480 E(ANGL)=1856.587 | | E(DIHE)=657.524 E(IMPR)=182.043 E(VDW )=586.798 E(ELEC)=-14573.229 | | E(HARM)=1983.483 E(CDIH)=11.456 E(NCS )=0.000 E(NOE )=23.765 | | 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)=-1086.871 E(kin)=6609.795 temperature=461.972 | | Etotal =-7696.666 grad(E)=36.477 E(BOND)=2403.077 E(ANGL)=1710.204 | | E(DIHE)=661.892 E(IMPR)=165.202 E(VDW )=713.317 E(ELEC)=-14836.647 | | E(HARM)=1452.565 E(CDIH)=8.886 E(NCS )=0.000 E(NOE )=24.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1105.813 E(kin)=233.447 temperature=16.316 | | Etotal =1028.182 grad(E)=1.667 E(BOND)=167.787 E(ANGL)=115.316 | | E(DIHE)=2.692 E(IMPR)=9.515 E(VDW )=95.892 E(ELEC)=212.855 | | E(HARM)=661.107 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=2.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=258.838 E(kin)=7119.533 temperature=497.599 | | Etotal =-6860.696 grad(E)=38.887 E(BOND)=2608.063 E(ANGL)=1906.021 | | E(DIHE)=662.928 E(IMPR)=183.627 E(VDW )=791.894 E(ELEC)=-14735.231 | | E(HARM)=1680.887 E(CDIH)=9.280 E(NCS )=0.000 E(NOE )=31.835 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=372.241 E(kin)=7184.442 temperature=502.136 | | Etotal =-6812.201 grad(E)=38.552 E(BOND)=2621.737 E(ANGL)=1865.529 | | E(DIHE)=658.053 E(IMPR)=186.214 E(VDW )=686.204 E(ELEC)=-14600.487 | | E(HARM)=1735.660 E(CDIH)=11.028 E(NCS )=0.000 E(NOE )=23.862 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.925 E(kin)=75.739 temperature=5.294 | | Etotal =114.926 grad(E)=0.442 E(BOND)=67.068 E(ANGL)=42.730 | | E(DIHE)=2.922 E(IMPR)=3.816 E(VDW )=79.324 E(ELEC)=83.297 | | E(HARM)=91.939 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=3.018 | | 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)=-357.315 E(kin)=6897.119 temperature=482.054 | | Etotal =-7254.434 grad(E)=37.514 E(BOND)=2512.407 E(ANGL)=1787.867 | | E(DIHE)=659.972 E(IMPR)=175.708 E(VDW )=699.760 E(ELEC)=-14718.567 | | E(HARM)=1594.113 E(CDIH)=9.957 E(NCS )=0.000 E(NOE )=24.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1071.186 E(kin)=335.666 temperature=23.460 | | Etotal =854.841 grad(E)=1.601 E(BOND)=168.161 E(ANGL)=116.590 | | E(DIHE)=3.403 E(IMPR)=12.764 E(VDW )=89.037 E(ELEC)=200.164 | | E(HARM)=492.741 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=2.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=207.529 E(kin)=7185.961 temperature=502.242 | | Etotal =-6978.432 grad(E)=38.184 E(BOND)=2469.268 E(ANGL)=1879.702 | | E(DIHE)=651.116 E(IMPR)=184.809 E(VDW )=681.006 E(ELEC)=-14530.352 | | E(HARM)=1657.307 E(CDIH)=7.460 E(NCS )=0.000 E(NOE )=21.252 | | 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)=213.115 E(kin)=7164.038 temperature=500.709 | | Etotal =-6950.923 grad(E)=38.295 E(BOND)=2582.675 E(ANGL)=1849.152 | | E(DIHE)=656.268 E(IMPR)=174.215 E(VDW )=735.921 E(ELEC)=-14668.048 | | E(HARM)=1681.744 E(CDIH)=13.249 E(NCS )=0.000 E(NOE )=23.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.662 E(kin)=53.161 temperature=3.715 | | Etotal =50.378 grad(E)=0.421 E(BOND)=56.860 E(ANGL)=36.774 | | E(DIHE)=3.221 E(IMPR)=4.741 E(VDW )=42.198 E(ELEC)=64.994 | | E(HARM)=23.042 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=4.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-167.172 E(kin)=6986.092 temperature=488.272 | | Etotal =-7153.263 grad(E)=37.774 E(BOND)=2535.830 E(ANGL)=1808.295 | | E(DIHE)=658.738 E(IMPR)=175.210 E(VDW )=711.814 E(ELEC)=-14701.727 | | E(HARM)=1623.323 E(CDIH)=11.054 E(NCS )=0.000 E(NOE )=24.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=915.063 E(kin)=303.132 temperature=21.187 | | Etotal =713.082 grad(E)=1.380 E(BOND)=145.007 E(ANGL)=101.723 | | E(DIHE)=3.772 E(IMPR)=10.798 E(VDW )=78.544 E(ELEC)=169.368 | | E(HARM)=404.655 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=3.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=220.506 E(kin)=7301.343 temperature=510.306 | | Etotal =-7080.838 grad(E)=37.666 E(BOND)=2564.160 E(ANGL)=1799.013 | | E(DIHE)=669.512 E(IMPR)=175.403 E(VDW )=761.339 E(ELEC)=-14730.746 | | E(HARM)=1646.683 E(CDIH)=14.846 E(NCS )=0.000 E(NOE )=18.952 | | 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 50 steps ----------------------------- | E(kin)+E(total)=241.000 E(kin)=7154.328 temperature=500.031 | | Etotal =-6913.328 grad(E)=38.272 E(BOND)=2580.599 E(ANGL)=1848.694 | | E(DIHE)=661.819 E(IMPR)=177.451 E(VDW )=697.418 E(ELEC)=-14611.635 | | E(HARM)=1693.129 E(CDIH)=12.376 E(NCS )=0.000 E(NOE )=26.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.145 E(kin)=44.461 temperature=3.107 | | Etotal =49.359 grad(E)=0.253 E(BOND)=44.787 E(ANGL)=35.913 | | E(DIHE)=4.890 E(IMPR)=6.576 E(VDW )=25.436 E(ELEC)=47.343 | | E(HARM)=27.692 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=4.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-65.129 E(kin)=7028.151 temperature=491.212 | | Etotal =-7093.279 grad(E)=37.899 E(BOND)=2547.022 E(ANGL)=1818.395 | | E(DIHE)=659.508 E(IMPR)=175.770 E(VDW )=708.215 E(ELEC)=-14679.204 | | E(HARM)=1640.775 E(CDIH)=11.385 E(NCS )=0.000 E(NOE )=24.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=812.044 E(kin)=273.345 temperature=19.105 | | Etotal =626.711 grad(E)=1.221 E(BOND)=129.025 E(ANGL)=91.592 | | E(DIHE)=4.293 E(IMPR)=9.960 E(VDW )=69.480 E(ELEC)=153.611 | | E(HARM)=352.015 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=3.967 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 velocity [A/ps] : 0.02209 0.05080 0.07584 ang. mom. [amu A/ps] :-140437.96273 -70470.16327-133671.56432 kin. ener. [Kcal/mol] : 2.52951 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: 4800 atoms have been selected out of 4800 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4800 atoms have been selected out of 4800 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4800 SELRPN: 0 atoms have been selected out of 4800 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 velocity [A/ps] : -0.07615 0.00515 -0.01666 ang. mom. [amu A/ps] :-194984.89484-423677.96224 104301.48171 kin. ener. [Kcal/mol] : 1.75039 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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 12520 exclusions, 4287 interactions(1-4) and 8233 GB exclusions NBONDS: found 468656 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)=-305.826 E(kin)=7082.670 temperature=495.022 | | Etotal =-7388.496 grad(E)=37.120 E(BOND)=2564.160 E(ANGL)=1799.013 | | E(DIHE)=2008.537 E(IMPR)=175.403 E(VDW )=761.339 E(ELEC)=-14730.746 | | E(HARM)=0.000 E(CDIH)=14.846 E(NCS )=0.000 E(NOE )=18.952 | | 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 468648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-88.958 E(kin)=7304.032 temperature=510.494 | | Etotal =-7392.991 grad(E)=37.078 E(BOND)=2387.189 E(ANGL)=2046.786 | | E(DIHE)=1649.130 E(IMPR)=188.183 E(VDW )=519.059 E(ELEC)=-14239.259 | | E(HARM)=0.000 E(CDIH)=18.742 E(NCS )=0.000 E(NOE )=37.181 | | 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)=-92.073 E(kin)=7130.745 temperature=498.383 | | Etotal =-7222.818 grad(E)=37.443 E(BOND)=2481.331 E(ANGL)=2010.385 | | E(DIHE)=1787.759 E(IMPR)=182.710 E(VDW )=725.987 E(ELEC)=-14451.558 | | E(HARM)=0.000 E(CDIH)=13.293 E(NCS )=0.000 E(NOE )=27.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.659 E(kin)=101.701 temperature=7.108 | | Etotal =128.799 grad(E)=0.412 E(BOND)=64.116 E(ANGL)=81.368 | | E(DIHE)=95.691 E(IMPR)=8.424 E(VDW )=90.672 E(ELEC)=127.699 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=4.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-509.555 E(kin)=7129.815 temperature=498.317 | | Etotal =-7639.370 grad(E)=37.605 E(BOND)=2384.626 E(ANGL)=2115.734 | | E(DIHE)=1604.524 E(IMPR)=207.875 E(VDW )=335.938 E(ELEC)=-14329.388 | | E(HARM)=0.000 E(CDIH)=7.539 E(NCS )=0.000 E(NOE )=33.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-346.068 E(kin)=7205.400 temperature=503.600 | | Etotal =-7551.468 grad(E)=37.128 E(BOND)=2423.453 E(ANGL)=2046.108 | | E(DIHE)=1610.769 E(IMPR)=198.926 E(VDW )=354.354 E(ELEC)=-14232.044 | | E(HARM)=0.000 E(CDIH)=12.482 E(NCS )=0.000 E(NOE )=34.484 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.321 E(kin)=94.622 temperature=6.613 | | Etotal =147.464 grad(E)=0.753 E(BOND)=63.242 E(ANGL)=56.203 | | E(DIHE)=25.319 E(IMPR)=6.086 E(VDW )=66.317 E(ELEC)=51.013 | | E(HARM)=0.000 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=3.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-219.070 E(kin)=7168.072 temperature=500.991 | | Etotal =-7387.143 grad(E)=37.285 E(BOND)=2452.392 E(ANGL)=2028.247 | | E(DIHE)=1699.264 E(IMPR)=190.818 E(VDW )=540.171 E(ELEC)=-14341.801 | | E(HARM)=0.000 E(CDIH)=12.888 E(NCS )=0.000 E(NOE )=30.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.010 E(kin)=105.079 temperature=7.344 | | Etotal =214.872 grad(E)=0.627 E(BOND)=69.948 E(ANGL)=72.172 | | E(DIHE)=112.829 E(IMPR)=10.943 E(VDW )=202.083 E(ELEC)=146.633 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=5.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-736.254 E(kin)=7160.186 temperature=500.440 | | Etotal =-7896.440 grad(E)=37.479 E(BOND)=2361.662 E(ANGL)=2063.562 | | E(DIHE)=1590.977 E(IMPR)=212.067 E(VDW )=385.190 E(ELEC)=-14564.849 | | E(HARM)=0.000 E(CDIH)=15.228 E(NCS )=0.000 E(NOE )=39.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-559.817 E(kin)=7184.757 temperature=502.158 | | Etotal =-7744.574 grad(E)=36.871 E(BOND)=2393.086 E(ANGL)=2024.024 | | E(DIHE)=1602.873 E(IMPR)=205.154 E(VDW )=386.825 E(ELEC)=-14407.887 | | E(HARM)=0.000 E(CDIH)=13.775 E(NCS )=0.000 E(NOE )=37.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.732 E(kin)=94.919 temperature=6.634 | | Etotal =141.550 grad(E)=0.755 E(BOND)=57.903 E(ANGL)=52.938 | | E(DIHE)=12.490 E(IMPR)=11.272 E(VDW )=23.464 E(ELEC)=97.651 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=2.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-332.653 E(kin)=7173.634 temperature=501.380 | | Etotal =-7506.286 grad(E)=37.147 E(BOND)=2432.623 E(ANGL)=2026.839 | | E(DIHE)=1667.133 E(IMPR)=195.597 E(VDW )=489.055 E(ELEC)=-14363.830 | | E(HARM)=0.000 E(CDIH)=13.183 E(NCS )=0.000 E(NOE )=33.112 | | 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 150 steps ----------------------- | E(kin)+E(total)=221.706 E(kin)=102.108 temperature=7.137 | | Etotal =256.611 grad(E)=0.700 E(BOND)=71.840 E(ANGL)=66.412 | | E(DIHE)=102.974 E(IMPR)=12.956 E(VDW )=180.649 E(ELEC)=135.953 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=5.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-972.695 E(kin)=7047.619 temperature=492.573 | | Etotal =-8020.314 grad(E)=37.254 E(BOND)=2357.324 E(ANGL)=2083.666 | | E(DIHE)=1569.955 E(IMPR)=218.676 E(VDW )=608.885 E(ELEC)=-14898.469 | | E(HARM)=0.000 E(CDIH)=12.989 E(NCS )=0.000 E(NOE )=26.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-870.824 E(kin)=7180.784 temperature=501.880 | | Etotal =-8051.609 grad(E)=36.428 E(BOND)=2341.829 E(ANGL)=2022.674 | | E(DIHE)=1578.935 E(IMPR)=213.865 E(VDW )=471.027 E(ELEC)=-14727.469 | | E(HARM)=0.000 E(CDIH)=12.806 E(NCS )=0.000 E(NOE )=34.726 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.576 E(kin)=68.281 temperature=4.772 | | Etotal =91.847 grad(E)=0.530 E(BOND)=44.122 E(ANGL)=47.695 | | E(DIHE)=11.363 E(IMPR)=9.082 E(VDW )=62.156 E(ELEC)=118.718 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=8.160 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-467.196 E(kin)=7175.421 temperature=501.505 | | Etotal =-7642.617 grad(E)=36.967 E(BOND)=2409.925 E(ANGL)=2025.798 | | E(DIHE)=1645.084 E(IMPR)=200.164 E(VDW )=484.548 E(ELEC)=-14454.739 | | E(HARM)=0.000 E(CDIH)=13.089 E(NCS )=0.000 E(NOE )=33.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=303.666 E(kin)=94.841 temperature=6.629 | | Etotal =327.497 grad(E)=0.731 E(BOND)=76.832 E(ANGL)=62.289 | | E(DIHE)=97.178 E(IMPR)=14.460 E(VDW )=159.695 E(ELEC)=205.377 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=6.506 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1150.532 E(kin)=7194.351 temperature=502.828 | | Etotal =-8344.883 grad(E)=36.139 E(BOND)=2293.076 E(ANGL)=2003.935 | | E(DIHE)=1583.109 E(IMPR)=211.974 E(VDW )=481.838 E(ELEC)=-14959.023 | | E(HARM)=0.000 E(CDIH)=16.128 E(NCS )=0.000 E(NOE )=24.079 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1028.018 E(kin)=7177.526 temperature=501.652 | | Etotal =-8205.544 grad(E)=36.194 E(BOND)=2326.268 E(ANGL)=2032.173 | | E(DIHE)=1584.000 E(IMPR)=224.973 E(VDW )=501.637 E(ELEC)=-14923.103 | | E(HARM)=0.000 E(CDIH)=14.364 E(NCS )=0.000 E(NOE )=34.144 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.723 E(kin)=57.579 temperature=4.024 | | Etotal =100.659 grad(E)=0.445 E(BOND)=46.788 E(ANGL)=51.896 | | E(DIHE)=13.817 E(IMPR)=6.534 E(VDW )=51.664 E(ELEC)=23.877 | | E(HARM)=0.000 E(CDIH)=3.678 E(NCS )=0.000 E(NOE )=4.936 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-579.360 E(kin)=7175.842 temperature=501.534 | | Etotal =-7755.202 grad(E)=36.813 E(BOND)=2393.193 E(ANGL)=2027.073 | | E(DIHE)=1632.867 E(IMPR)=205.126 E(VDW )=487.966 E(ELEC)=-14548.412 | | E(HARM)=0.000 E(CDIH)=13.344 E(NCS )=0.000 E(NOE )=33.641 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=353.727 E(kin)=88.654 temperature=6.196 | | Etotal =372.198 grad(E)=0.750 E(BOND)=79.247 E(ANGL)=60.408 | | E(DIHE)=90.499 E(IMPR)=16.562 E(VDW )=144.853 E(ELEC)=262.595 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=6.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1317.731 E(kin)=7097.017 temperature=496.025 | | Etotal =-8414.748 grad(E)=35.748 E(BOND)=2364.624 E(ANGL)=1939.835 | | E(DIHE)=1572.041 E(IMPR)=231.144 E(VDW )=418.085 E(ELEC)=-14997.586 | | E(HARM)=0.000 E(CDIH)=17.750 E(NCS )=0.000 E(NOE )=39.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1295.814 E(kin)=7171.097 temperature=501.203 | | Etotal =-8466.911 grad(E)=35.842 E(BOND)=2291.025 E(ANGL)=1977.997 | | E(DIHE)=1567.931 E(IMPR)=225.158 E(VDW )=442.212 E(ELEC)=-15017.357 | | E(HARM)=0.000 E(CDIH)=14.962 E(NCS )=0.000 E(NOE )=31.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.596 E(kin)=55.764 temperature=3.897 | | Etotal =63.934 grad(E)=0.450 E(BOND)=41.723 E(ANGL)=50.876 | | E(DIHE)=9.882 E(IMPR)=6.135 E(VDW )=17.263 E(ELEC)=26.153 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=5.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-698.769 E(kin)=7175.051 temperature=501.479 | | Etotal =-7873.820 grad(E)=36.651 E(BOND)=2376.165 E(ANGL)=2018.893 | | E(DIHE)=1622.044 E(IMPR)=208.464 E(VDW )=480.340 E(ELEC)=-14626.570 | | E(HARM)=0.000 E(CDIH)=13.614 E(NCS )=0.000 E(NOE )=33.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=419.637 E(kin)=84.090 temperature=5.877 | | Etotal =431.828 grad(E)=0.796 E(BOND)=83.506 E(ANGL)=61.699 | | E(DIHE)=86.180 E(IMPR)=17.046 E(VDW )=133.513 E(ELEC)=296.851 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=6.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1439.211 E(kin)=7221.064 temperature=504.695 | | Etotal =-8660.275 grad(E)=35.233 E(BOND)=2217.445 E(ANGL)=1986.582 | | E(DIHE)=1554.741 E(IMPR)=224.089 E(VDW )=530.244 E(ELEC)=-15220.367 | | E(HARM)=0.000 E(CDIH)=14.039 E(NCS )=0.000 E(NOE )=32.953 | | 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)=-1344.073 E(kin)=7171.608 temperature=501.239 | | Etotal =-8515.682 grad(E)=35.757 E(BOND)=2286.378 E(ANGL)=1994.744 | | E(DIHE)=1552.217 E(IMPR)=226.409 E(VDW )=471.774 E(ELEC)=-15104.787 | | E(HARM)=0.000 E(CDIH)=18.322 E(NCS )=0.000 E(NOE )=39.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.978 E(kin)=49.078 temperature=3.430 | | Etotal =84.708 grad(E)=0.382 E(BOND)=36.727 E(ANGL)=39.309 | | E(DIHE)=11.983 E(IMPR)=3.840 E(VDW )=23.794 E(ELEC)=79.209 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=6.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-790.955 E(kin)=7174.559 temperature=501.445 | | Etotal =-7965.515 grad(E)=36.523 E(BOND)=2363.339 E(ANGL)=2015.444 | | E(DIHE)=1612.069 E(IMPR)=211.028 E(VDW )=479.117 E(ELEC)=-14694.887 | | E(HARM)=0.000 E(CDIH)=14.286 E(NCS )=0.000 E(NOE )=34.090 | | E(COUP)=0.000 E(CARB)=0.000 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)=449.975 E(kin)=80.040 temperature=5.594 | | Etotal =459.683 grad(E)=0.814 E(BOND)=84.599 E(ANGL)=59.625 | | E(DIHE)=83.567 E(IMPR)=17.047 E(VDW )=123.972 E(ELEC)=323.158 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=6.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1604.132 E(kin)=7214.448 temperature=504.233 | | Etotal =-8818.580 grad(E)=35.269 E(BOND)=2220.833 E(ANGL)=1995.056 | | E(DIHE)=1531.511 E(IMPR)=233.579 E(VDW )=519.726 E(ELEC)=-15379.138 | | E(HARM)=0.000 E(CDIH)=16.603 E(NCS )=0.000 E(NOE )=43.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1513.357 E(kin)=7174.093 temperature=501.412 | | Etotal =-8687.449 grad(E)=35.587 E(BOND)=2274.085 E(ANGL)=2018.053 | | E(DIHE)=1538.927 E(IMPR)=224.586 E(VDW )=534.730 E(ELEC)=-15332.566 | | E(HARM)=0.000 E(CDIH)=16.352 E(NCS )=0.000 E(NOE )=38.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.602 E(kin)=30.703 temperature=2.146 | | Etotal =63.918 grad(E)=0.213 E(BOND)=30.232 E(ANGL)=36.408 | | E(DIHE)=8.678 E(IMPR)=3.674 E(VDW )=10.276 E(ELEC)=60.510 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=3.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-881.256 E(kin)=7174.501 temperature=501.441 | | Etotal =-8055.757 grad(E)=36.406 E(BOND)=2352.182 E(ANGL)=2015.770 | | E(DIHE)=1602.926 E(IMPR)=212.723 E(VDW )=486.068 E(ELEC)=-14774.596 | | E(HARM)=0.000 E(CDIH)=14.544 E(NCS )=0.000 E(NOE )=34.626 | | 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 400 steps ----------------------- | E(kin)+E(total)=484.334 E(kin)=75.654 temperature=5.288 | | Etotal =492.352 grad(E)=0.825 E(BOND)=85.134 E(ANGL)=57.247 | | E(DIHE)=81.885 E(IMPR)=16.615 E(VDW )=117.471 E(ELEC)=369.203 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=6.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1593.515 E(kin)=7210.698 temperature=503.971 | | Etotal =-8804.213 grad(E)=34.886 E(BOND)=2247.311 E(ANGL)=2018.795 | | E(DIHE)=1492.023 E(IMPR)=229.337 E(VDW )=446.148 E(ELEC)=-15286.537 | | E(HARM)=0.000 E(CDIH)=12.583 E(NCS )=0.000 E(NOE )=36.128 | | 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)=-1638.197 E(kin)=7151.527 temperature=499.835 | | Etotal =-8789.724 grad(E)=35.473 E(BOND)=2255.806 E(ANGL)=2032.204 | | E(DIHE)=1514.095 E(IMPR)=235.699 E(VDW )=482.941 E(ELEC)=-15365.380 | | E(HARM)=0.000 E(CDIH)=16.107 E(NCS )=0.000 E(NOE )=38.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.584 E(kin)=44.475 temperature=3.108 | | Etotal =53.238 grad(E)=0.324 E(BOND)=32.029 E(ANGL)=41.592 | | E(DIHE)=14.997 E(IMPR)=7.579 E(VDW )=36.585 E(ELEC)=60.596 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=10.227 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-965.360 E(kin)=7171.949 temperature=501.262 | | Etotal =-8137.309 grad(E)=36.302 E(BOND)=2341.473 E(ANGL)=2017.596 | | E(DIHE)=1593.056 E(IMPR)=215.276 E(VDW )=485.721 E(ELEC)=-14840.239 | | E(HARM)=0.000 E(CDIH)=14.718 E(NCS )=0.000 E(NOE )=35.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=514.971 E(kin)=73.208 temperature=5.117 | | Etotal =518.649 grad(E)=0.838 E(BOND)=86.452 E(ANGL)=55.964 | | E(DIHE)=82.246 E(IMPR)=17.433 E(VDW )=111.427 E(ELEC)=395.025 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=7.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1643.096 E(kin)=7254.768 temperature=507.051 | | Etotal =-8897.864 grad(E)=34.688 E(BOND)=2252.122 E(ANGL)=1987.754 | | E(DIHE)=1533.636 E(IMPR)=227.679 E(VDW )=383.410 E(ELEC)=-15326.470 | | E(HARM)=0.000 E(CDIH)=7.618 E(NCS )=0.000 E(NOE )=36.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1647.356 E(kin)=7160.224 temperature=500.443 | | Etotal =-8807.580 grad(E)=35.480 E(BOND)=2258.661 E(ANGL)=2031.952 | | E(DIHE)=1523.065 E(IMPR)=225.038 E(VDW )=359.163 E(ELEC)=-15262.207 | | E(HARM)=0.000 E(CDIH)=17.063 E(NCS )=0.000 E(NOE )=39.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.057 E(kin)=54.124 temperature=3.783 | | Etotal =62.761 grad(E)=0.536 E(BOND)=32.610 E(ANGL)=40.231 | | E(DIHE)=11.335 E(IMPR)=4.637 E(VDW )=36.366 E(ELEC)=33.274 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=2.308 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1033.560 E(kin)=7170.776 temperature=501.180 | | Etotal =-8204.336 grad(E)=36.220 E(BOND)=2333.192 E(ANGL)=2019.031 | | E(DIHE)=1586.057 E(IMPR)=216.252 E(VDW )=473.065 E(ELEC)=-14882.436 | | E(HARM)=0.000 E(CDIH)=14.953 E(NCS )=0.000 E(NOE )=35.550 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=529.759 E(kin)=71.616 temperature=5.005 | | Etotal =531.907 grad(E)=0.850 E(BOND)=86.314 E(ANGL)=54.764 | | E(DIHE)=80.881 E(IMPR)=16.860 E(VDW )=112.907 E(ELEC)=395.697 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=6.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1673.777 E(kin)=7185.790 temperature=502.230 | | Etotal =-8859.567 grad(E)=35.575 E(BOND)=2255.912 E(ANGL)=2030.403 | | E(DIHE)=1507.458 E(IMPR)=243.168 E(VDW )=359.743 E(ELEC)=-15303.834 | | E(HARM)=0.000 E(CDIH)=18.402 E(NCS )=0.000 E(NOE )=29.180 | | 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)=-1654.894 E(kin)=7159.675 temperature=500.404 | | Etotal =-8814.569 grad(E)=35.481 E(BOND)=2252.473 E(ANGL)=2039.931 | | E(DIHE)=1518.596 E(IMPR)=236.160 E(VDW )=408.821 E(ELEC)=-15321.002 | | E(HARM)=0.000 E(CDIH)=18.418 E(NCS )=0.000 E(NOE )=32.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.783 E(kin)=62.517 temperature=4.369 | | Etotal =68.494 grad(E)=0.565 E(BOND)=32.357 E(ANGL)=47.745 | | E(DIHE)=12.916 E(IMPR)=3.481 E(VDW )=31.816 E(ELEC)=33.122 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=5.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1090.045 E(kin)=7169.767 temperature=501.110 | | Etotal =-8259.811 grad(E)=36.153 E(BOND)=2325.854 E(ANGL)=2020.931 | | E(DIHE)=1579.924 E(IMPR)=218.062 E(VDW )=467.225 E(ELEC)=-14922.306 | | E(HARM)=0.000 E(CDIH)=15.268 E(NCS )=0.000 E(NOE )=35.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=535.807 E(kin)=70.909 temperature=4.956 | | Etotal =537.035 grad(E)=0.855 E(BOND)=86.061 E(ANGL)=54.496 | | E(DIHE)=79.613 E(IMPR)=17.096 E(VDW )=109.646 E(ELEC)=397.916 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=6.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1825.665 E(kin)=7114.282 temperature=497.232 | | Etotal =-8939.947 grad(E)=35.607 E(BOND)=2208.971 E(ANGL)=2063.671 | | E(DIHE)=1486.266 E(IMPR)=234.878 E(VDW )=436.461 E(ELEC)=-15407.913 | | E(HARM)=0.000 E(CDIH)=9.381 E(NCS )=0.000 E(NOE )=28.337 | | 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)=-1729.371 E(kin)=7171.326 temperature=501.219 | | Etotal =-8900.697 grad(E)=35.434 E(BOND)=2242.928 E(ANGL)=2030.878 | | E(DIHE)=1502.469 E(IMPR)=235.412 E(VDW )=422.927 E(ELEC)=-15383.608 | | E(HARM)=0.000 E(CDIH)=17.957 E(NCS )=0.000 E(NOE )=30.339 | | 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)=56.398 E(kin)=57.194 temperature=3.997 | | Etotal =84.244 grad(E)=0.458 E(BOND)=34.831 E(ANGL)=49.548 | | E(DIHE)=6.661 E(IMPR)=7.577 E(VDW )=18.843 E(ELEC)=42.237 | | E(HARM)=0.000 E(CDIH)=6.018 E(NCS )=0.000 E(NOE )=4.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1143.322 E(kin)=7169.897 temperature=501.119 | | Etotal =-8313.219 grad(E)=36.093 E(BOND)=2318.944 E(ANGL)=2021.760 | | E(DIHE)=1573.470 E(IMPR)=219.508 E(VDW )=463.533 E(ELEC)=-14960.747 | | E(HARM)=0.000 E(CDIH)=15.492 E(NCS )=0.000 E(NOE )=34.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=542.819 E(kin)=69.870 temperature=4.883 | | Etotal =544.371 grad(E)=0.853 E(BOND)=86.114 E(ANGL)=54.171 | | E(DIHE)=79.196 E(IMPR)=17.196 E(VDW )=105.830 E(ELEC)=401.929 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=6.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1832.462 E(kin)=7121.292 temperature=497.722 | | Etotal =-8953.754 grad(E)=35.518 E(BOND)=2256.643 E(ANGL)=2008.012 | | E(DIHE)=1501.287 E(IMPR)=240.210 E(VDW )=471.830 E(ELEC)=-15478.638 | | E(HARM)=0.000 E(CDIH)=15.276 E(NCS )=0.000 E(NOE )=31.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1805.646 E(kin)=7154.450 temperature=500.039 | | Etotal =-8960.095 grad(E)=35.292 E(BOND)=2249.313 E(ANGL)=1978.536 | | E(DIHE)=1499.263 E(IMPR)=230.062 E(VDW )=439.397 E(ELEC)=-15405.468 | | E(HARM)=0.000 E(CDIH)=16.523 E(NCS )=0.000 E(NOE )=32.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.396 E(kin)=47.844 temperature=3.344 | | Etotal =57.120 grad(E)=0.437 E(BOND)=30.264 E(ANGL)=46.191 | | E(DIHE)=8.728 E(IMPR)=4.046 E(VDW )=32.670 E(ELEC)=53.915 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=2.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1194.270 E(kin)=7168.709 temperature=501.036 | | Etotal =-8362.978 grad(E)=36.031 E(BOND)=2313.587 E(ANGL)=2018.435 | | E(DIHE)=1567.761 E(IMPR)=220.320 E(VDW )=461.677 E(ELEC)=-14994.957 | | E(HARM)=0.000 E(CDIH)=15.571 E(NCS )=0.000 E(NOE )=34.627 | | 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 650 steps ----------------------- | E(kin)+E(total)=550.638 E(kin)=68.552 temperature=4.791 | | Etotal =550.915 grad(E)=0.855 E(BOND)=85.205 E(ANGL)=54.823 | | E(DIHE)=78.654 E(IMPR)=16.796 E(VDW )=102.283 E(ELEC)=404.212 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=6.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1869.374 E(kin)=7168.578 temperature=501.027 | | Etotal =-9037.953 grad(E)=35.605 E(BOND)=2256.968 E(ANGL)=1969.695 | | E(DIHE)=1491.557 E(IMPR)=245.293 E(VDW )=395.304 E(ELEC)=-15444.481 | | E(HARM)=0.000 E(CDIH)=15.389 E(NCS )=0.000 E(NOE )=32.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1861.773 E(kin)=7161.969 temperature=500.565 | | Etotal =-9023.742 grad(E)=35.192 E(BOND)=2233.778 E(ANGL)=1981.252 | | E(DIHE)=1496.087 E(IMPR)=245.992 E(VDW )=477.309 E(ELEC)=-15508.319 | | E(HARM)=0.000 E(CDIH)=17.402 E(NCS )=0.000 E(NOE )=32.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.049 E(kin)=60.349 temperature=4.218 | | Etotal =64.391 grad(E)=0.390 E(BOND)=37.186 E(ANGL)=32.995 | | E(DIHE)=6.939 E(IMPR)=5.838 E(VDW )=43.767 E(ELEC)=30.171 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=5.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1241.949 E(kin)=7168.227 temperature=501.002 | | Etotal =-8410.176 grad(E)=35.971 E(BOND)=2307.887 E(ANGL)=2015.779 | | E(DIHE)=1562.642 E(IMPR)=222.153 E(VDW )=462.793 E(ELEC)=-15031.625 | | E(HARM)=0.000 E(CDIH)=15.702 E(NCS )=0.000 E(NOE )=34.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=557.823 E(kin)=68.021 temperature=4.754 | | Etotal =557.748 grad(E)=0.858 E(BOND)=85.221 E(ANGL)=54.409 | | E(DIHE)=78.030 E(IMPR)=17.553 E(VDW )=99.336 E(ELEC)=411.414 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=6.574 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1930.488 E(kin)=7172.709 temperature=501.315 | | Etotal =-9103.196 grad(E)=35.396 E(BOND)=2227.600 E(ANGL)=1966.775 | | E(DIHE)=1492.456 E(IMPR)=240.963 E(VDW )=349.686 E(ELEC)=-15433.462 | | E(HARM)=0.000 E(CDIH)=13.596 E(NCS )=0.000 E(NOE )=39.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1945.841 E(kin)=7160.034 temperature=500.430 | | Etotal =-9105.875 grad(E)=35.123 E(BOND)=2225.869 E(ANGL)=1963.116 | | E(DIHE)=1497.352 E(IMPR)=248.518 E(VDW )=373.791 E(ELEC)=-15466.841 | | E(HARM)=0.000 E(CDIH)=15.702 E(NCS )=0.000 E(NOE )=36.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.656 E(kin)=45.609 temperature=3.188 | | Etotal =48.925 grad(E)=0.282 E(BOND)=28.343 E(ANGL)=31.857 | | E(DIHE)=11.840 E(IMPR)=8.689 E(VDW )=25.913 E(ELEC)=33.707 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=4.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1288.875 E(kin)=7167.681 temperature=500.964 | | Etotal =-8456.556 grad(E)=35.915 E(BOND)=2302.419 E(ANGL)=2012.269 | | E(DIHE)=1558.289 E(IMPR)=223.911 E(VDW )=456.860 E(ELEC)=-15060.640 | | E(HARM)=0.000 E(CDIH)=15.702 E(NCS )=0.000 E(NOE )=34.635 | | 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)=566.849 E(kin)=66.792 temperature=4.668 | | Etotal =566.233 grad(E)=0.859 E(BOND)=85.150 E(ANGL)=54.801 | | E(DIHE)=77.184 E(IMPR)=18.326 E(VDW )=98.729 E(ELEC)=412.115 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=6.458 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1887.619 E(kin)=7245.860 temperature=506.428 | | Etotal =-9133.479 grad(E)=34.905 E(BOND)=2215.524 E(ANGL)=1981.143 | | E(DIHE)=1496.410 E(IMPR)=238.666 E(VDW )=429.212 E(ELEC)=-15541.369 | | E(HARM)=0.000 E(CDIH)=16.817 E(NCS )=0.000 E(NOE )=30.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1899.408 E(kin)=7149.131 temperature=499.668 | | Etotal =-9048.539 grad(E)=35.164 E(BOND)=2233.664 E(ANGL)=2006.607 | | E(DIHE)=1493.281 E(IMPR)=240.416 E(VDW )=470.465 E(ELEC)=-15543.808 | | E(HARM)=0.000 E(CDIH)=14.959 E(NCS )=0.000 E(NOE )=35.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.873 E(kin)=38.295 temperature=2.677 | | Etotal =41.024 grad(E)=0.168 E(BOND)=27.552 E(ANGL)=34.890 | | E(DIHE)=7.384 E(IMPR)=5.876 E(VDW )=45.580 E(ELEC)=55.173 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=6.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1327.033 E(kin)=7166.522 temperature=500.883 | | Etotal =-8493.555 grad(E)=35.868 E(BOND)=2298.122 E(ANGL)=2011.915 | | E(DIHE)=1554.226 E(IMPR)=224.942 E(VDW )=457.710 E(ELEC)=-15090.838 | | E(HARM)=0.000 E(CDIH)=15.655 E(NCS )=0.000 E(NOE )=34.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=568.435 E(kin)=65.530 temperature=4.580 | | Etotal =566.762 grad(E)=0.852 E(BOND)=84.391 E(ANGL)=53.791 | | E(DIHE)=76.394 E(IMPR)=18.248 E(VDW )=96.327 E(ELEC)=416.044 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=6.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1960.750 E(kin)=7162.178 temperature=500.579 | | Etotal =-9122.928 grad(E)=34.636 E(BOND)=2196.730 E(ANGL)=1982.622 | | E(DIHE)=1466.208 E(IMPR)=234.098 E(VDW )=368.904 E(ELEC)=-15424.087 | | E(HARM)=0.000 E(CDIH)=13.103 E(NCS )=0.000 E(NOE )=39.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1970.087 E(kin)=7160.524 temperature=500.464 | | Etotal =-9130.611 grad(E)=35.106 E(BOND)=2219.710 E(ANGL)=1967.156 | | E(DIHE)=1480.175 E(IMPR)=227.267 E(VDW )=343.934 E(ELEC)=-15416.163 | | E(HARM)=0.000 E(CDIH)=15.493 E(NCS )=0.000 E(NOE )=31.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.838 E(kin)=55.074 temperature=3.849 | | Etotal =52.073 grad(E)=0.409 E(BOND)=35.942 E(ANGL)=34.514 | | E(DIHE)=5.902 E(IMPR)=6.954 E(VDW )=49.021 E(ELEC)=52.831 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=8.264 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1364.860 E(kin)=7166.169 temperature=500.858 | | Etotal =-8531.029 grad(E)=35.823 E(BOND)=2293.509 E(ANGL)=2009.282 | | E(DIHE)=1549.870 E(IMPR)=225.079 E(VDW )=451.017 E(ELEC)=-15109.975 | | E(HARM)=0.000 E(CDIH)=15.646 E(NCS )=0.000 E(NOE )=34.542 | | 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 850 steps ----------------------- | E(kin)+E(total)=571.868 E(kin)=64.977 temperature=4.541 | | Etotal =570.046 grad(E)=0.852 E(BOND)=84.376 E(ANGL)=53.891 | | E(DIHE)=76.148 E(IMPR)=17.792 E(VDW )=97.934 E(ELEC)=411.016 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=6.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1942.941 E(kin)=7107.588 temperature=496.764 | | Etotal =-9050.529 grad(E)=35.013 E(BOND)=2253.791 E(ANGL)=1940.485 | | E(DIHE)=1481.851 E(IMPR)=245.689 E(VDW )=300.284 E(ELEC)=-15327.779 | | E(HARM)=0.000 E(CDIH)=19.523 E(NCS )=0.000 E(NOE )=35.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1975.009 E(kin)=7151.348 temperature=499.823 | | Etotal =-9126.357 grad(E)=35.073 E(BOND)=2212.110 E(ANGL)=1976.967 | | E(DIHE)=1476.837 E(IMPR)=230.442 E(VDW )=332.958 E(ELEC)=-15404.428 | | E(HARM)=0.000 E(CDIH)=15.862 E(NCS )=0.000 E(NOE )=32.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.517 E(kin)=44.277 temperature=3.095 | | Etotal =53.046 grad(E)=0.372 E(BOND)=31.945 E(ANGL)=31.697 | | E(DIHE)=8.121 E(IMPR)=7.021 E(VDW )=16.223 E(ELEC)=38.645 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=3.834 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1398.757 E(kin)=7165.345 temperature=500.801 | | Etotal =-8564.102 grad(E)=35.781 E(BOND)=2288.987 E(ANGL)=2007.487 | | E(DIHE)=1545.813 E(IMPR)=225.377 E(VDW )=444.458 E(ELEC)=-15126.333 | | E(HARM)=0.000 E(CDIH)=15.658 E(NCS )=0.000 E(NOE )=34.451 | | 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 900 steps ----------------------- | E(kin)+E(total)=573.091 E(kin)=64.093 temperature=4.480 | | Etotal =570.659 grad(E)=0.850 E(BOND)=84.428 E(ANGL)=53.418 | | E(DIHE)=75.894 E(IMPR)=17.413 E(VDW )=99.016 E(ELEC)=405.193 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=6.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1828.062 E(kin)=7232.820 temperature=505.517 | | Etotal =-9060.881 grad(E)=35.075 E(BOND)=2160.275 E(ANGL)=1995.247 | | E(DIHE)=1489.119 E(IMPR)=250.590 E(VDW )=241.018 E(ELEC)=-15250.411 | | E(HARM)=0.000 E(CDIH)=16.955 E(NCS )=0.000 E(NOE )=36.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1840.361 E(kin)=7143.784 temperature=499.294 | | Etotal =-8984.145 grad(E)=35.174 E(BOND)=2214.607 E(ANGL)=1986.132 | | E(DIHE)=1491.443 E(IMPR)=245.309 E(VDW )=264.629 E(ELEC)=-15239.437 | | E(HARM)=0.000 E(CDIH)=17.288 E(NCS )=0.000 E(NOE )=35.885 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.171 E(kin)=43.875 temperature=3.067 | | Etotal =38.207 grad(E)=0.175 E(BOND)=32.762 E(ANGL)=34.800 | | E(DIHE)=9.933 E(IMPR)=4.551 E(VDW )=27.203 E(ELEC)=33.159 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=3.330 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1421.999 E(kin)=7164.211 temperature=500.721 | | Etotal =-8586.210 grad(E)=35.749 E(BOND)=2285.072 E(ANGL)=2006.363 | | E(DIHE)=1542.951 E(IMPR)=226.426 E(VDW )=434.994 E(ELEC)=-15132.286 | | E(HARM)=0.000 E(CDIH)=15.744 E(NCS )=0.000 E(NOE )=34.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=566.500 E(kin)=63.374 temperature=4.429 | | Etotal =563.371 grad(E)=0.839 E(BOND)=84.174 E(ANGL)=52.818 | | E(DIHE)=74.895 E(IMPR)=17.554 E(VDW )=104.592 E(ELEC)=395.267 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=6.391 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1981.994 E(kin)=7158.990 temperature=500.357 | | Etotal =-9140.984 grad(E)=34.923 E(BOND)=2162.037 E(ANGL)=1996.488 | | E(DIHE)=1455.576 E(IMPR)=231.100 E(VDW )=278.348 E(ELEC)=-15328.824 | | E(HARM)=0.000 E(CDIH)=22.394 E(NCS )=0.000 E(NOE )=41.895 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1949.552 E(kin)=7170.872 temperature=501.187 | | Etotal =-9120.424 grad(E)=35.008 E(BOND)=2205.965 E(ANGL)=1998.539 | | E(DIHE)=1477.294 E(IMPR)=238.149 E(VDW )=300.448 E(ELEC)=-15391.146 | | E(HARM)=0.000 E(CDIH)=18.262 E(NCS )=0.000 E(NOE )=32.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.492 E(kin)=52.378 temperature=3.661 | | Etotal =73.052 grad(E)=0.204 E(BOND)=34.974 E(ANGL)=26.295 | | E(DIHE)=12.042 E(IMPR)=5.192 E(VDW )=37.912 E(ELEC)=74.589 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=6.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1448.377 E(kin)=7164.544 temperature=500.745 | | Etotal =-8612.921 grad(E)=35.712 E(BOND)=2281.117 E(ANGL)=2005.971 | | E(DIHE)=1539.668 E(IMPR)=227.012 E(VDW )=428.266 E(ELEC)=-15145.229 | | E(HARM)=0.000 E(CDIH)=15.870 E(NCS )=0.000 E(NOE )=34.403 | | 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 1000 steps ----------------------- | E(kin)+E(total)=564.202 E(kin)=62.886 temperature=4.395 | | Etotal =561.551 grad(E)=0.835 E(BOND)=84.199 E(ANGL)=51.844 | | E(DIHE)=74.437 E(IMPR)=17.338 E(VDW )=106.416 E(ELEC)=389.725 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=6.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1893.836 E(kin)=7169.029 temperature=501.058 | | Etotal =-9062.865 grad(E)=35.076 E(BOND)=2172.423 E(ANGL)=1962.848 | | E(DIHE)=1455.421 E(IMPR)=238.339 E(VDW )=239.066 E(ELEC)=-15179.995 | | E(HARM)=0.000 E(CDIH)=19.552 E(NCS )=0.000 E(NOE )=29.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1924.897 E(kin)=7142.648 temperature=499.214 | | Etotal =-9067.545 grad(E)=35.088 E(BOND)=2202.914 E(ANGL)=1987.784 | | E(DIHE)=1470.415 E(IMPR)=230.042 E(VDW )=222.787 E(ELEC)=-15232.830 | | E(HARM)=0.000 E(CDIH)=17.566 E(NCS )=0.000 E(NOE )=33.777 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.215 E(kin)=45.520 temperature=3.181 | | Etotal =52.711 grad(E)=0.148 E(BOND)=37.814 E(ANGL)=31.977 | | E(DIHE)=13.403 E(IMPR)=7.033 E(VDW )=39.656 E(ELEC)=36.149 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=4.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1471.068 E(kin)=7163.501 temperature=500.672 | | Etotal =-8634.569 grad(E)=35.683 E(BOND)=2277.393 E(ANGL)=2005.105 | | E(DIHE)=1536.371 E(IMPR)=227.157 E(VDW )=418.482 E(ELEC)=-15149.400 | | E(HARM)=0.000 E(CDIH)=15.950 E(NCS )=0.000 E(NOE )=34.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=559.944 E(kin)=62.344 temperature=4.357 | | Etotal =556.623 grad(E)=0.826 E(BOND)=84.245 E(ANGL)=51.220 | | E(DIHE)=74.182 E(IMPR)=17.002 E(VDW )=113.026 E(ELEC)=380.871 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=6.340 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1914.575 E(kin)=7127.633 temperature=498.165 | | Etotal =-9042.207 grad(E)=35.061 E(BOND)=2204.745 E(ANGL)=1978.156 | | E(DIHE)=1475.214 E(IMPR)=231.219 E(VDW )=102.056 E(ELEC)=-15088.992 | | E(HARM)=0.000 E(CDIH)=20.505 E(NCS )=0.000 E(NOE )=34.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1913.155 E(kin)=7156.648 temperature=500.193 | | Etotal =-9069.803 grad(E)=35.052 E(BOND)=2200.172 E(ANGL)=1960.849 | | E(DIHE)=1459.376 E(IMPR)=231.427 E(VDW )=122.445 E(ELEC)=-15088.087 | | E(HARM)=0.000 E(CDIH)=17.861 E(NCS )=0.000 E(NOE )=26.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.301 E(kin)=48.487 temperature=3.389 | | Etotal =49.758 grad(E)=0.242 E(BOND)=41.295 E(ANGL)=29.317 | | E(DIHE)=10.130 E(IMPR)=4.398 E(VDW )=53.521 E(ELEC)=77.221 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=4.191 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1491.163 E(kin)=7163.189 temperature=500.650 | | Etotal =-8654.353 grad(E)=35.654 E(BOND)=2273.883 E(ANGL)=2003.094 | | E(DIHE)=1532.871 E(IMPR)=227.351 E(VDW )=405.025 E(ELEC)=-15146.614 | | E(HARM)=0.000 E(CDIH)=16.037 E(NCS )=0.000 E(NOE )=34.000 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=554.786 E(kin)=61.798 temperature=4.319 | | Etotal =551.432 grad(E)=0.820 E(BOND)=84.326 E(ANGL)=51.267 | | E(DIHE)=74.262 E(IMPR)=16.661 E(VDW )=126.991 E(ELEC)=372.697 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=6.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1888.821 E(kin)=7185.464 temperature=502.207 | | Etotal =-9074.285 grad(E)=34.593 E(BOND)=2144.762 E(ANGL)=1979.058 | | E(DIHE)=1469.017 E(IMPR)=235.608 E(VDW )=224.885 E(ELEC)=-15171.201 | | E(HARM)=0.000 E(CDIH)=11.079 E(NCS )=0.000 E(NOE )=32.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1874.427 E(kin)=7150.200 temperature=499.742 | | Etotal =-9024.627 grad(E)=35.086 E(BOND)=2214.067 E(ANGL)=1973.422 | | E(DIHE)=1465.663 E(IMPR)=236.339 E(VDW )=209.887 E(ELEC)=-15173.450 | | E(HARM)=0.000 E(CDIH)=16.706 E(NCS )=0.000 E(NOE )=32.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.560 E(kin)=43.101 temperature=3.012 | | Etotal =43.048 grad(E)=0.265 E(BOND)=43.905 E(ANGL)=27.747 | | E(DIHE)=4.805 E(IMPR)=9.362 E(VDW )=33.551 E(ELEC)=45.731 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=5.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1507.827 E(kin)=7162.625 temperature=500.611 | | Etotal =-8670.452 grad(E)=35.629 E(BOND)=2271.282 E(ANGL)=2001.804 | | E(DIHE)=1529.949 E(IMPR)=227.741 E(VDW )=396.541 E(ELEC)=-15147.780 | | E(HARM)=0.000 E(CDIH)=16.066 E(NCS )=0.000 E(NOE )=33.945 | | 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 1150 steps ----------------------- | E(kin)+E(total)=548.204 E(kin)=61.162 temperature=4.275 | | Etotal =544.646 grad(E)=0.812 E(BOND)=83.871 E(ANGL)=50.834 | | E(DIHE)=73.918 E(IMPR)=16.514 E(VDW )=130.607 E(ELEC)=364.671 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=6.447 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1912.867 E(kin)=7124.810 temperature=497.968 | | Etotal =-9037.677 grad(E)=34.921 E(BOND)=2222.432 E(ANGL)=1981.700 | | E(DIHE)=1479.256 E(IMPR)=228.772 E(VDW )=197.615 E(ELEC)=-15192.269 | | E(HARM)=0.000 E(CDIH)=13.856 E(NCS )=0.000 E(NOE )=30.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1905.515 E(kin)=7156.610 temperature=500.190 | | Etotal =-9062.125 grad(E)=35.013 E(BOND)=2192.085 E(ANGL)=1990.719 | | E(DIHE)=1467.393 E(IMPR)=235.744 E(VDW )=198.593 E(ELEC)=-15193.432 | | E(HARM)=0.000 E(CDIH)=16.026 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.114 E(kin)=49.567 temperature=3.464 | | Etotal =61.261 grad(E)=0.360 E(BOND)=37.663 E(ANGL)=38.042 | | E(DIHE)=6.275 E(IMPR)=5.867 E(VDW )=22.838 E(ELEC)=30.569 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=3.574 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-1524.397 E(kin)=7162.374 temperature=500.593 | | Etotal =-8686.771 grad(E)=35.604 E(BOND)=2267.982 E(ANGL)=2001.342 | | E(DIHE)=1527.342 E(IMPR)=228.075 E(VDW )=388.293 E(ELEC)=-15149.682 | | E(HARM)=0.000 E(CDIH)=16.065 E(NCS )=0.000 E(NOE )=33.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=542.573 E(kin)=60.735 temperature=4.245 | | Etotal =539.037 grad(E)=0.808 E(BOND)=83.969 E(ANGL)=50.415 | | E(DIHE)=73.445 E(IMPR)=16.289 E(VDW )=133.917 E(ELEC)=357.164 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=6.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1895.295 E(kin)=7270.192 temperature=508.129 | | Etotal =-9165.486 grad(E)=34.523 E(BOND)=2168.359 E(ANGL)=1946.632 | | E(DIHE)=1483.035 E(IMPR)=223.366 E(VDW )=193.273 E(ELEC)=-15229.569 | | E(HARM)=0.000 E(CDIH)=15.087 E(NCS )=0.000 E(NOE )=34.331 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1939.092 E(kin)=7154.486 temperature=500.042 | | Etotal =-9093.578 grad(E)=35.013 E(BOND)=2202.728 E(ANGL)=1936.485 | | E(DIHE)=1481.744 E(IMPR)=224.731 E(VDW )=229.483 E(ELEC)=-15216.050 | | E(HARM)=0.000 E(CDIH)=13.149 E(NCS )=0.000 E(NOE )=34.153 | | 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)=37.793 E(kin)=51.163 temperature=3.576 | | Etotal =60.020 grad(E)=0.275 E(BOND)=38.259 E(ANGL)=34.822 | | E(DIHE)=9.633 E(IMPR)=2.444 E(VDW )=51.331 E(ELEC)=46.981 | | E(HARM)=0.000 E(CDIH)=4.723 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 1250 steps ----------------------------- | E(kin)+E(total)=-1540.985 E(kin)=7162.059 temperature=500.571 | | Etotal =-8703.044 grad(E)=35.580 E(BOND)=2265.372 E(ANGL)=1998.748 | | E(DIHE)=1525.518 E(IMPR)=227.941 E(VDW )=381.941 E(ELEC)=-15152.337 | | E(HARM)=0.000 E(CDIH)=15.948 E(NCS )=0.000 E(NOE )=33.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=537.839 E(kin)=60.401 temperature=4.222 | | Etotal =534.264 grad(E)=0.802 E(BOND)=83.611 E(ANGL)=51.478 | | E(DIHE)=72.539 E(IMPR)=15.981 E(VDW )=135.242 E(ELEC)=350.315 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=6.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1795.542 E(kin)=7140.483 temperature=499.063 | | Etotal =-8936.025 grad(E)=35.143 E(BOND)=2196.475 E(ANGL)=2061.163 | | E(DIHE)=1493.792 E(IMPR)=230.387 E(VDW )=205.477 E(ELEC)=-15166.960 | | E(HARM)=0.000 E(CDIH)=14.499 E(NCS )=0.000 E(NOE )=29.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1896.735 E(kin)=7139.418 temperature=498.989 | | Etotal =-9036.153 grad(E)=35.139 E(BOND)=2212.896 E(ANGL)=2010.319 | | E(DIHE)=1489.591 E(IMPR)=238.460 E(VDW )=212.408 E(ELEC)=-15245.313 | | E(HARM)=0.000 E(CDIH)=15.054 E(NCS )=0.000 E(NOE )=30.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.453 E(kin)=50.310 temperature=3.516 | | Etotal =77.893 grad(E)=0.391 E(BOND)=38.925 E(ANGL)=42.707 | | E(DIHE)=11.645 E(IMPR)=5.661 E(VDW )=19.721 E(ELEC)=43.657 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=3.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1554.668 E(kin)=7161.188 temperature=500.510 | | Etotal =-8715.855 grad(E)=35.563 E(BOND)=2263.354 E(ANGL)=1999.193 | | E(DIHE)=1524.137 E(IMPR)=228.346 E(VDW )=375.420 E(ELEC)=-15155.913 | | E(HARM)=0.000 E(CDIH)=15.914 E(NCS )=0.000 E(NOE )=33.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=531.894 E(kin)=60.202 temperature=4.208 | | Etotal =528.012 grad(E)=0.794 E(BOND)=82.958 E(ANGL)=51.217 | | E(DIHE)=71.501 E(IMPR)=15.839 E(VDW )=136.619 E(ELEC)=344.084 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=6.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1796.202 E(kin)=7088.767 temperature=495.449 | | Etotal =-8884.969 grad(E)=35.534 E(BOND)=2225.286 E(ANGL)=1991.738 | | E(DIHE)=1482.490 E(IMPR)=221.875 E(VDW )=289.880 E(ELEC)=-15134.289 | | E(HARM)=0.000 E(CDIH)=13.507 E(NCS )=0.000 E(NOE )=24.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1778.874 E(kin)=7154.626 temperature=500.052 | | Etotal =-8933.500 grad(E)=35.195 E(BOND)=2210.258 E(ANGL)=2004.723 | | E(DIHE)=1487.655 E(IMPR)=226.802 E(VDW )=200.254 E(ELEC)=-15111.197 | | E(HARM)=0.000 E(CDIH)=16.564 E(NCS )=0.000 E(NOE )=31.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.271 E(kin)=44.809 temperature=3.132 | | Etotal =53.069 grad(E)=0.351 E(BOND)=49.866 E(ANGL)=32.714 | | E(DIHE)=12.925 E(IMPR)=5.477 E(VDW )=34.079 E(ELEC)=48.322 | | E(HARM)=0.000 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=3.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1562.972 E(kin)=7160.945 temperature=500.493 | | Etotal =-8723.916 grad(E)=35.549 E(BOND)=2261.387 E(ANGL)=1999.397 | | E(DIHE)=1522.785 E(IMPR)=228.289 E(VDW )=368.933 E(ELEC)=-15154.257 | | E(HARM)=0.000 E(CDIH)=15.938 E(NCS )=0.000 E(NOE )=33.611 | | 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 1350 steps ----------------------- | E(kin)+E(total)=523.696 E(kin)=59.715 temperature=4.174 | | Etotal =519.870 grad(E)=0.785 E(BOND)=82.582 E(ANGL)=50.663 | | E(DIHE)=70.546 E(IMPR)=15.582 E(VDW )=138.242 E(ELEC)=337.886 | | E(HARM)=0.000 E(CDIH)=4.729 E(NCS )=0.000 E(NOE )=6.337 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1944.508 E(kin)=7108.397 temperature=496.821 | | Etotal =-9052.905 grad(E)=35.411 E(BOND)=2216.004 E(ANGL)=1943.393 | | E(DIHE)=1471.396 E(IMPR)=232.833 E(VDW )=242.636 E(ELEC)=-15201.301 | | E(HARM)=0.000 E(CDIH)=17.178 E(NCS )=0.000 E(NOE )=24.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1888.133 E(kin)=7173.084 temperature=501.342 | | Etotal =-9061.216 grad(E)=35.059 E(BOND)=2197.908 E(ANGL)=1960.022 | | E(DIHE)=1485.938 E(IMPR)=228.696 E(VDW )=255.751 E(ELEC)=-15235.237 | | E(HARM)=0.000 E(CDIH)=17.373 E(NCS )=0.000 E(NOE )=28.332 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.319 E(kin)=41.121 temperature=2.874 | | Etotal =69.641 grad(E)=0.334 E(BOND)=41.569 E(ANGL)=34.671 | | E(DIHE)=5.897 E(IMPR)=5.205 E(VDW )=29.569 E(ELEC)=43.976 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=8.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1574.585 E(kin)=7161.378 temperature=500.524 | | Etotal =-8735.963 grad(E)=35.532 E(BOND)=2259.120 E(ANGL)=1997.991 | | E(DIHE)=1521.469 E(IMPR)=228.303 E(VDW )=364.891 E(ELEC)=-15157.149 | | E(HARM)=0.000 E(CDIH)=15.989 E(NCS )=0.000 E(NOE )=33.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=517.931 E(kin)=59.195 temperature=4.137 | | Etotal =514.493 grad(E)=0.779 E(BOND)=82.321 E(ANGL)=50.709 | | E(DIHE)=69.621 E(IMPR)=15.333 E(VDW )=137.480 E(ELEC)=332.241 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=6.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1889.892 E(kin)=7150.509 temperature=499.764 | | Etotal =-9040.401 grad(E)=35.541 E(BOND)=2229.963 E(ANGL)=1990.662 | | E(DIHE)=1486.264 E(IMPR)=221.707 E(VDW )=174.999 E(ELEC)=-15190.389 | | E(HARM)=0.000 E(CDIH)=10.398 E(NCS )=0.000 E(NOE )=35.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1941.063 E(kin)=7148.517 temperature=499.625 | | Etotal =-9089.580 grad(E)=34.962 E(BOND)=2193.790 E(ANGL)=1959.149 | | E(DIHE)=1474.843 E(IMPR)=231.074 E(VDW )=256.495 E(ELEC)=-15254.331 | | E(HARM)=0.000 E(CDIH)=16.359 E(NCS )=0.000 E(NOE )=33.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.826 E(kin)=39.559 temperature=2.765 | | Etotal =47.495 grad(E)=0.293 E(BOND)=36.153 E(ANGL)=37.963 | | E(DIHE)=8.894 E(IMPR)=9.903 E(VDW )=34.666 E(ELEC)=47.374 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=2.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1587.222 E(kin)=7160.935 temperature=500.493 | | Etotal =-8748.157 grad(E)=35.512 E(BOND)=2256.867 E(ANGL)=1996.652 | | E(DIHE)=1519.862 E(IMPR)=228.399 E(VDW )=361.153 E(ELEC)=-15160.500 | | E(HARM)=0.000 E(CDIH)=16.002 E(NCS )=0.000 E(NOE )=33.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=513.319 E(kin)=58.674 temperature=4.101 | | Etotal =509.722 grad(E)=0.775 E(BOND)=82.038 E(ANGL)=50.820 | | E(DIHE)=68.956 E(IMPR)=15.186 E(VDW )=136.680 E(ELEC)=327.062 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=6.405 | | 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 572320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1783.109 E(kin)=7114.323 temperature=497.235 | | Etotal =-8897.432 grad(E)=35.445 E(BOND)=2256.901 E(ANGL)=2009.552 | | E(DIHE)=1485.753 E(IMPR)=224.767 E(VDW )=145.173 E(ELEC)=-15070.017 | | E(HARM)=0.000 E(CDIH)=22.841 E(NCS )=0.000 E(NOE )=27.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1902.573 E(kin)=7139.390 temperature=498.987 | | Etotal =-9041.963 grad(E)=34.957 E(BOND)=2190.814 E(ANGL)=1975.085 | | E(DIHE)=1478.187 E(IMPR)=223.013 E(VDW )=179.565 E(ELEC)=-15135.431 | | E(HARM)=0.000 E(CDIH)=15.764 E(NCS )=0.000 E(NOE )=31.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.318 E(kin)=41.872 temperature=2.927 | | Etotal =79.527 grad(E)=0.287 E(BOND)=36.166 E(ANGL)=33.732 | | E(DIHE)=5.859 E(IMPR)=2.416 E(VDW )=18.484 E(ELEC)=74.398 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=5.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1597.733 E(kin)=7160.217 temperature=500.442 | | Etotal =-8757.950 grad(E)=35.494 E(BOND)=2254.666 E(ANGL)=1995.933 | | E(DIHE)=1518.472 E(IMPR)=228.219 E(VDW )=355.100 E(ELEC)=-15159.665 | | E(HARM)=0.000 E(CDIH)=15.994 E(NCS )=0.000 E(NOE )=33.331 | | 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 1500 steps ----------------------- | E(kin)+E(total)=507.956 E(kin)=58.321 temperature=4.076 | | Etotal =504.131 grad(E)=0.770 E(BOND)=81.793 E(ANGL)=50.492 | | E(DIHE)=68.217 E(IMPR)=14.969 E(VDW )=138.321 E(ELEC)=321.883 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=6.399 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1876.796 E(kin)=7160.455 temperature=500.459 | | Etotal =-9037.251 grad(E)=35.029 E(BOND)=2215.003 E(ANGL)=2003.299 | | E(DIHE)=1466.871 E(IMPR)=234.005 E(VDW )=143.772 E(ELEC)=-15136.364 | | E(HARM)=0.000 E(CDIH)=11.873 E(NCS )=0.000 E(NOE )=24.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1834.408 E(kin)=7165.304 temperature=500.798 | | Etotal =-8999.711 grad(E)=35.115 E(BOND)=2206.560 E(ANGL)=1997.378 | | E(DIHE)=1481.119 E(IMPR)=220.628 E(VDW )=222.615 E(ELEC)=-15172.186 | | E(HARM)=0.000 E(CDIH)=15.289 E(NCS )=0.000 E(NOE )=28.887 | | 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)=38.012 E(kin)=43.114 temperature=3.013 | | Etotal =53.287 grad(E)=0.262 E(BOND)=32.009 E(ANGL)=31.153 | | E(DIHE)=11.286 E(IMPR)=5.757 E(VDW )=37.798 E(ELEC)=40.676 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=4.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1605.368 E(kin)=7160.381 temperature=500.454 | | Etotal =-8765.749 grad(E)=35.481 E(BOND)=2253.114 E(ANGL)=1995.980 | | E(DIHE)=1517.267 E(IMPR)=227.974 E(VDW )=350.826 E(ELEC)=-15160.069 | | E(HARM)=0.000 E(CDIH)=15.971 E(NCS )=0.000 E(NOE )=33.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=501.489 E(kin)=57.899 temperature=4.047 | | Etotal =497.862 grad(E)=0.762 E(BOND)=81.115 E(ANGL)=49.986 | | E(DIHE)=67.462 E(IMPR)=14.822 E(VDW )=138.237 E(ELEC)=316.741 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=6.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1740.582 E(kin)=7143.583 temperature=499.280 | | Etotal =-8884.164 grad(E)=34.871 E(BOND)=2208.415 E(ANGL)=1987.110 | | E(DIHE)=1500.561 E(IMPR)=224.792 E(VDW )=228.656 E(ELEC)=-15085.122 | | E(HARM)=0.000 E(CDIH)=14.782 E(NCS )=0.000 E(NOE )=36.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1759.334 E(kin)=7136.485 temperature=498.784 | | Etotal =-8895.820 grad(E)=35.137 E(BOND)=2207.638 E(ANGL)=2013.426 | | E(DIHE)=1486.508 E(IMPR)=232.794 E(VDW )=198.479 E(ELEC)=-15078.987 | | E(HARM)=0.000 E(CDIH)=14.930 E(NCS )=0.000 E(NOE )=29.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.874 E(kin)=41.616 temperature=2.909 | | Etotal =63.052 grad(E)=0.273 E(BOND)=39.854 E(ANGL)=31.119 | | E(DIHE)=19.252 E(IMPR)=4.761 E(VDW )=33.748 E(ELEC)=31.274 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=3.926 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1610.180 E(kin)=7159.634 temperature=500.402 | | Etotal =-8769.814 grad(E)=35.471 E(BOND)=2251.693 E(ANGL)=1996.525 | | E(DIHE)=1516.306 E(IMPR)=228.125 E(VDW )=346.065 E(ELEC)=-15157.535 | | E(HARM)=0.000 E(CDIH)=15.939 E(NCS )=0.000 E(NOE )=33.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=494.447 E(kin)=57.611 temperature=4.027 | | Etotal =490.670 grad(E)=0.754 E(BOND)=80.537 E(ANGL)=49.598 | | E(DIHE)=66.702 E(IMPR)=14.637 E(VDW )=138.747 E(ELEC)=312.121 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=6.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1758.283 E(kin)=7140.079 temperature=499.035 | | Etotal =-8898.362 grad(E)=35.128 E(BOND)=2245.747 E(ANGL)=2008.275 | | E(DIHE)=1452.094 E(IMPR)=211.014 E(VDW )=212.472 E(ELEC)=-15066.504 | | E(HARM)=0.000 E(CDIH)=16.200 E(NCS )=0.000 E(NOE )=22.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1729.538 E(kin)=7156.442 temperature=500.179 | | Etotal =-8885.980 grad(E)=35.208 E(BOND)=2206.792 E(ANGL)=1998.683 | | E(DIHE)=1477.865 E(IMPR)=210.696 E(VDW )=248.398 E(ELEC)=-15077.493 | | E(HARM)=0.000 E(CDIH)=15.770 E(NCS )=0.000 E(NOE )=33.308 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.787 E(kin)=39.855 temperature=2.786 | | Etotal =42.908 grad(E)=0.269 E(BOND)=35.654 E(ANGL)=26.166 | | E(DIHE)=9.735 E(IMPR)=11.712 E(VDW )=31.840 E(ELEC)=36.944 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=5.824 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1613.796 E(kin)=7159.537 temperature=500.395 | | Etotal =-8773.334 grad(E)=35.463 E(BOND)=2250.332 E(ANGL)=1996.590 | | E(DIHE)=1515.141 E(IMPR)=227.597 E(VDW )=343.106 E(ELEC)=-15155.109 | | E(HARM)=0.000 E(CDIH)=15.933 E(NCS )=0.000 E(NOE )=33.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=487.338 E(kin)=57.156 temperature=3.995 | | Etotal =483.646 grad(E)=0.745 E(BOND)=79.921 E(ANGL)=49.055 | | E(DIHE)=66.035 E(IMPR)=14.861 E(VDW )=137.762 E(ELEC)=307.728 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=6.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1751.378 E(kin)=7119.817 temperature=497.619 | | Etotal =-8871.195 grad(E)=35.320 E(BOND)=2264.782 E(ANGL)=1964.338 | | E(DIHE)=1490.545 E(IMPR)=201.887 E(VDW )=135.111 E(ELEC)=-14976.700 | | E(HARM)=0.000 E(CDIH)=11.636 E(NCS )=0.000 E(NOE )=37.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1731.370 E(kin)=7154.219 temperature=500.023 | | Etotal =-8885.589 grad(E)=35.180 E(BOND)=2195.560 E(ANGL)=2020.255 | | E(DIHE)=1458.181 E(IMPR)=216.435 E(VDW )=151.410 E(ELEC)=-14976.366 | | E(HARM)=0.000 E(CDIH)=16.581 E(NCS )=0.000 E(NOE )=32.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.101 E(kin)=55.950 temperature=3.910 | | Etotal =67.604 grad(E)=0.306 E(BOND)=36.248 E(ANGL)=36.579 | | E(DIHE)=17.648 E(IMPR)=7.383 E(VDW )=18.426 E(ELEC)=41.698 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=5.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1617.255 E(kin)=7159.381 temperature=500.384 | | Etotal =-8776.635 grad(E)=35.454 E(BOND)=2248.721 E(ANGL)=1997.286 | | E(DIHE)=1513.466 E(IMPR)=227.268 E(VDW )=337.468 E(ELEC)=-15149.852 | | E(HARM)=0.000 E(CDIH)=15.953 E(NCS )=0.000 E(NOE )=33.055 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=480.591 E(kin)=57.128 temperature=3.993 | | Etotal =476.999 grad(E)=0.737 E(BOND)=79.523 E(ANGL)=48.897 | | E(DIHE)=65.834 E(IMPR)=14.816 E(VDW )=139.567 E(ELEC)=304.754 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=6.311 | | 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 562877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1584.464 E(kin)=7151.961 temperature=499.865 | | Etotal =-8736.425 grad(E)=35.261 E(BOND)=2229.292 E(ANGL)=2040.530 | | E(DIHE)=1501.478 E(IMPR)=216.783 E(VDW )=233.763 E(ELEC)=-15012.928 | | E(HARM)=0.000 E(CDIH)=11.582 E(NCS )=0.000 E(NOE )=43.075 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1608.843 E(kin)=7132.873 temperature=498.531 | | Etotal =-8741.716 grad(E)=35.397 E(BOND)=2218.541 E(ANGL)=2027.291 | | E(DIHE)=1501.602 E(IMPR)=209.259 E(VDW )=181.284 E(ELEC)=-14925.611 | | E(HARM)=0.000 E(CDIH)=14.184 E(NCS )=0.000 E(NOE )=31.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.665 E(kin)=45.869 temperature=3.206 | | Etotal =35.495 grad(E)=0.187 E(BOND)=32.685 E(ANGL)=30.968 | | E(DIHE)=13.490 E(IMPR)=6.903 E(VDW )=32.651 E(ELEC)=44.252 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=5.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1617.014 E(kin)=7158.623 temperature=500.331 | | Etotal =-8775.638 grad(E)=35.453 E(BOND)=2247.859 E(ANGL)=1998.143 | | E(DIHE)=1513.127 E(IMPR)=226.754 E(VDW )=333.005 E(ELEC)=-15143.445 | | E(HARM)=0.000 E(CDIH)=15.902 E(NCS )=0.000 E(NOE )=33.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=473.746 E(kin)=57.009 temperature=3.984 | | Etotal =470.210 grad(E)=0.728 E(BOND)=78.733 E(ANGL)=48.734 | | E(DIHE)=64.957 E(IMPR)=14.953 E(VDW )=140.107 E(ELEC)=302.775 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=6.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1667.627 E(kin)=7127.532 temperature=498.158 | | Etotal =-8795.159 grad(E)=35.429 E(BOND)=2255.652 E(ANGL)=2046.273 | | E(DIHE)=1495.459 E(IMPR)=208.533 E(VDW )=157.787 E(ELEC)=-15005.079 | | E(HARM)=0.000 E(CDIH)=18.358 E(NCS )=0.000 E(NOE )=27.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1619.611 E(kin)=7163.823 temperature=500.694 | | Etotal =-8783.433 grad(E)=35.324 E(BOND)=2222.745 E(ANGL)=2062.360 | | E(DIHE)=1493.249 E(IMPR)=219.790 E(VDW )=183.996 E(ELEC)=-15007.915 | | E(HARM)=0.000 E(CDIH)=14.808 E(NCS )=0.000 E(NOE )=27.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.605 E(kin)=46.957 temperature=3.282 | | Etotal =56.434 grad(E)=0.360 E(BOND)=48.471 E(ANGL)=34.481 | | E(DIHE)=5.666 E(IMPR)=6.212 E(VDW )=42.692 E(ELEC)=43.402 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=5.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1617.086 E(kin)=7158.768 temperature=500.341 | | Etotal =-8775.854 grad(E)=35.449 E(BOND)=2247.161 E(ANGL)=1999.927 | | E(DIHE)=1512.575 E(IMPR)=226.560 E(VDW )=328.866 E(ELEC)=-15139.680 | | E(HARM)=0.000 E(CDIH)=15.872 E(NCS )=0.000 E(NOE )=32.865 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=467.152 E(kin)=56.760 temperature=3.967 | | Etotal =463.730 grad(E)=0.720 E(BOND)=78.160 E(ANGL)=49.532 | | E(DIHE)=64.139 E(IMPR)=14.825 E(VDW )=140.481 E(ELEC)=299.457 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=6.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1673.418 E(kin)=7172.676 temperature=501.313 | | Etotal =-8846.095 grad(E)=35.128 E(BOND)=2169.836 E(ANGL)=2046.827 | | E(DIHE)=1481.812 E(IMPR)=201.205 E(VDW )=266.093 E(ELEC)=-15061.443 | | E(HARM)=0.000 E(CDIH)=13.515 E(NCS )=0.000 E(NOE )=36.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1683.748 E(kin)=7156.034 temperature=500.150 | | Etotal =-8839.783 grad(E)=35.184 E(BOND)=2207.981 E(ANGL)=2019.201 | | E(DIHE)=1484.487 E(IMPR)=205.698 E(VDW )=220.075 E(ELEC)=-15023.861 | | E(HARM)=0.000 E(CDIH)=17.132 E(NCS )=0.000 E(NOE )=29.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.844 E(kin)=65.164 temperature=4.554 | | Etotal =76.245 grad(E)=0.301 E(BOND)=38.918 E(ANGL)=45.694 | | E(DIHE)=6.081 E(IMPR)=6.161 E(VDW )=37.833 E(ELEC)=32.139 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=6.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1618.888 E(kin)=7158.694 temperature=500.336 | | Etotal =-8777.582 grad(E)=35.442 E(BOND)=2246.102 E(ANGL)=2000.448 | | E(DIHE)=1511.816 E(IMPR)=225.997 E(VDW )=325.926 E(ELEC)=-15136.550 | | E(HARM)=0.000 E(CDIH)=15.906 E(NCS )=0.000 E(NOE )=32.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=460.998 E(kin)=57.005 temperature=3.984 | | Etotal =457.710 grad(E)=0.713 E(BOND)=77.623 E(ANGL)=49.531 | | E(DIHE)=63.438 E(IMPR)=15.043 E(VDW )=139.827 E(ELEC)=296.027 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=6.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1672.729 E(kin)=7098.077 temperature=496.099 | | Etotal =-8770.805 grad(E)=35.486 E(BOND)=2197.234 E(ANGL)=2047.410 | | E(DIHE)=1482.471 E(IMPR)=206.566 E(VDW )=231.601 E(ELEC)=-14977.611 | | E(HARM)=0.000 E(CDIH)=13.565 E(NCS )=0.000 E(NOE )=27.958 | | 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)=-1702.763 E(kin)=7151.942 temperature=499.864 | | Etotal =-8854.705 grad(E)=35.337 E(BOND)=2224.405 E(ANGL)=1994.386 | | E(DIHE)=1480.147 E(IMPR)=209.054 E(VDW )=255.303 E(ELEC)=-15063.908 | | E(HARM)=0.000 E(CDIH)=13.731 E(NCS )=0.000 E(NOE )=32.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.830 E(kin)=37.150 temperature=2.596 | | Etotal =47.738 grad(E)=0.185 E(BOND)=34.195 E(ANGL)=40.620 | | E(DIHE)=9.247 E(IMPR)=5.108 E(VDW )=26.916 E(ELEC)=27.158 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=4.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1621.095 E(kin)=7158.516 temperature=500.324 | | Etotal =-8779.612 grad(E)=35.439 E(BOND)=2245.531 E(ANGL)=2000.289 | | E(DIHE)=1510.982 E(IMPR)=225.551 E(VDW )=324.067 E(ELEC)=-15134.639 | | E(HARM)=0.000 E(CDIH)=15.848 E(NCS )=0.000 E(NOE )=32.758 | | 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 1900 steps ----------------------- | E(kin)+E(total)=455.120 E(kin)=56.582 temperature=3.955 | | Etotal =451.882 grad(E)=0.705 E(BOND)=76.873 E(ANGL)=49.326 | | E(DIHE)=62.820 E(IMPR)=15.112 E(VDW )=138.506 E(ELEC)=292.370 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=6.311 | | 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 556596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1639.729 E(kin)=7176.709 temperature=501.595 | | Etotal =-8816.439 grad(E)=35.542 E(BOND)=2190.103 E(ANGL)=2021.132 | | E(DIHE)=1453.094 E(IMPR)=214.680 E(VDW )=91.698 E(ELEC)=-14825.819 | | E(HARM)=0.000 E(CDIH)=9.633 E(NCS )=0.000 E(NOE )=29.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1615.128 E(kin)=7152.602 temperature=499.910 | | Etotal =-8767.729 grad(E)=35.505 E(BOND)=2232.455 E(ANGL)=1976.359 | | E(DIHE)=1483.165 E(IMPR)=216.978 E(VDW )=159.844 E(ELEC)=-14886.295 | | E(HARM)=0.000 E(CDIH)=13.612 E(NCS )=0.000 E(NOE )=36.152 | | 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)=20.876 E(kin)=38.683 temperature=2.704 | | Etotal =40.950 grad(E)=0.266 E(BOND)=39.769 E(ANGL)=39.393 | | E(DIHE)=21.284 E(IMPR)=5.215 E(VDW )=38.574 E(ELEC)=50.131 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=5.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1620.942 E(kin)=7158.365 temperature=500.313 | | Etotal =-8779.307 grad(E)=35.441 E(BOND)=2245.196 E(ANGL)=1999.675 | | E(DIHE)=1510.269 E(IMPR)=225.331 E(VDW )=319.856 E(ELEC)=-15128.271 | | E(HARM)=0.000 E(CDIH)=15.791 E(NCS )=0.000 E(NOE )=32.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=449.260 E(kin)=56.203 temperature=3.928 | | Etotal =446.103 grad(E)=0.697 E(BOND)=76.176 E(ANGL)=49.242 | | E(DIHE)=62.259 E(IMPR)=15.002 E(VDW )=139.298 E(ELEC)=291.365 | | E(HARM)=0.000 E(CDIH)=4.718 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 | ------------------------------------------------------------------------------- NBONDS: found 555730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1609.116 E(kin)=7223.804 temperature=504.887 | | Etotal =-8832.920 grad(E)=35.549 E(BOND)=2207.282 E(ANGL)=2084.866 | | E(DIHE)=1463.779 E(IMPR)=219.385 E(VDW )=180.903 E(ELEC)=-15024.976 | | E(HARM)=0.000 E(CDIH)=11.588 E(NCS )=0.000 E(NOE )=24.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1643.197 E(kin)=7151.354 temperature=499.823 | | Etotal =-8794.551 grad(E)=35.436 E(BOND)=2225.484 E(ANGL)=2058.132 | | E(DIHE)=1451.789 E(IMPR)=215.160 E(VDW )=140.145 E(ELEC)=-14927.748 | | E(HARM)=0.000 E(CDIH)=12.869 E(NCS )=0.000 E(NOE )=29.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.215 E(kin)=32.780 temperature=2.291 | | Etotal =40.380 grad(E)=0.194 E(BOND)=34.836 E(ANGL)=29.337 | | E(DIHE)=6.225 E(IMPR)=6.971 E(VDW )=41.351 E(ELEC)=57.440 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=3.710 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1621.499 E(kin)=7158.189 temperature=500.301 | | Etotal =-8779.688 grad(E)=35.441 E(BOND)=2244.703 E(ANGL)=2001.136 | | E(DIHE)=1508.807 E(IMPR)=225.077 E(VDW )=315.364 E(ELEC)=-15123.258 | | E(HARM)=0.000 E(CDIH)=15.718 E(NCS )=0.000 E(NOE )=32.765 | | 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 2000 steps ----------------------- | E(kin)+E(total)=443.642 E(kin)=55.748 temperature=3.896 | | Etotal =440.544 grad(E)=0.689 E(BOND)=75.482 E(ANGL)=49.689 | | E(DIHE)=62.158 E(IMPR)=14.939 E(VDW )=140.531 E(ELEC)=289.541 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=6.286 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4800 SELRPN: 0 atoms have been selected out of 4800 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 95 atoms have been selected out of 4800 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 velocity [A/ps] : -0.00815 -0.01426 -0.01318 ang. mom. [amu A/ps] :-182413.92399 108763.57801 130494.13432 kin. ener. [Kcal/mol] : 0.12720 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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 12520 exclusions, 4287 interactions(1-4) and 8233 GB exclusions NBONDS: found 555511 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)=-529.173 E(kin)=7225.226 temperature=504.986 | | Etotal =-7754.400 grad(E)=35.016 E(BOND)=2164.126 E(ANGL)=2142.936 | | E(DIHE)=2439.631 E(IMPR)=307.138 E(VDW )=180.903 E(ELEC)=-15024.976 | | E(HARM)=0.000 E(CDIH)=11.588 E(NCS )=0.000 E(NOE )=24.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-751.977 E(kin)=7221.915 temperature=504.755 | | Etotal =-7973.892 grad(E)=35.248 E(BOND)=2170.147 E(ANGL)=2022.274 | | E(DIHE)=2308.411 E(IMPR)=269.499 E(VDW )=176.985 E(ELEC)=-14972.323 | | E(HARM)=0.000 E(CDIH)=18.962 E(NCS )=0.000 E(NOE )=32.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-650.840 E(kin)=7183.254 temperature=502.052 | | Etotal =-7834.094 grad(E)=35.610 E(BOND)=2250.215 E(ANGL)=2081.536 | | E(DIHE)=2343.307 E(IMPR)=265.994 E(VDW )=179.997 E(ELEC)=-15005.341 | | E(HARM)=0.000 E(CDIH)=14.293 E(NCS )=0.000 E(NOE )=35.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.268 E(kin)=60.424 temperature=4.223 | | Etotal =101.559 grad(E)=0.415 E(BOND)=52.263 E(ANGL)=40.893 | | E(DIHE)=37.152 E(IMPR)=14.429 E(VDW )=18.128 E(ELEC)=28.050 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=5.482 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-704.784 E(kin)=7266.651 temperature=507.881 | | Etotal =-7971.435 grad(E)=35.111 E(BOND)=2200.647 E(ANGL)=1963.363 | | E(DIHE)=2319.875 E(IMPR)=245.266 E(VDW )=186.324 E(ELEC)=-14943.168 | | E(HARM)=0.000 E(CDIH)=8.927 E(NCS )=0.000 E(NOE )=47.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-723.692 E(kin)=7148.913 temperature=499.652 | | Etotal =-7872.604 grad(E)=35.456 E(BOND)=2247.487 E(ANGL)=2021.211 | | E(DIHE)=2304.135 E(IMPR)=259.281 E(VDW )=264.616 E(ELEC)=-15024.152 | | E(HARM)=0.000 E(CDIH)=16.471 E(NCS )=0.000 E(NOE )=38.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.289 E(kin)=45.295 temperature=3.166 | | Etotal =58.392 grad(E)=0.189 E(BOND)=42.506 E(ANGL)=33.087 | | E(DIHE)=14.785 E(IMPR)=8.345 E(VDW )=54.288 E(ELEC)=34.393 | | E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=4.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-687.266 E(kin)=7166.083 temperature=500.852 | | Etotal =-7853.349 grad(E)=35.533 E(BOND)=2248.851 E(ANGL)=2051.373 | | E(DIHE)=2323.721 E(IMPR)=262.638 E(VDW )=222.307 E(ELEC)=-15014.747 | | E(HARM)=0.000 E(CDIH)=15.382 E(NCS )=0.000 E(NOE )=37.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=78.201 E(kin)=56.091 temperature=3.920 | | Etotal =85.045 grad(E)=0.332 E(BOND)=47.655 E(ANGL)=47.888 | | E(DIHE)=34.396 E(IMPR)=12.255 E(VDW )=58.549 E(ELEC)=32.761 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=5.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-844.585 E(kin)=7124.903 temperature=497.974 | | Etotal =-7969.488 grad(E)=35.204 E(BOND)=2170.763 E(ANGL)=2054.112 | | E(DIHE)=2286.881 E(IMPR)=254.040 E(VDW )=241.350 E(ELEC)=-15028.445 | | E(HARM)=0.000 E(CDIH)=12.327 E(NCS )=0.000 E(NOE )=39.484 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-789.389 E(kin)=7167.949 temperature=500.983 | | Etotal =-7957.338 grad(E)=35.292 E(BOND)=2227.462 E(ANGL)=2027.360 | | E(DIHE)=2308.933 E(IMPR)=258.184 E(VDW )=173.172 E(ELEC)=-14999.462 | | E(HARM)=0.000 E(CDIH)=12.980 E(NCS )=0.000 E(NOE )=34.033 | | 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)=38.918 E(kin)=42.753 temperature=2.988 | | Etotal =52.443 grad(E)=0.212 E(BOND)=47.192 E(ANGL)=36.539 | | E(DIHE)=10.570 E(IMPR)=8.196 E(VDW )=19.083 E(ELEC)=62.436 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=6.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-721.307 E(kin)=7166.705 temperature=500.896 | | Etotal =-7888.012 grad(E)=35.453 E(BOND)=2241.721 E(ANGL)=2043.369 | | E(DIHE)=2318.792 E(IMPR)=261.153 E(VDW )=205.928 E(ELEC)=-15009.652 | | E(HARM)=0.000 E(CDIH)=14.581 E(NCS )=0.000 E(NOE )=36.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=83.063 E(kin)=52.033 temperature=3.637 | | Etotal =90.231 grad(E)=0.318 E(BOND)=48.559 E(ANGL)=45.848 | | E(DIHE)=29.573 E(IMPR)=11.266 E(VDW )=54.251 E(ELEC)=45.463 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=5.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-904.369 E(kin)=7151.126 temperature=499.807 | | Etotal =-8055.494 grad(E)=35.324 E(BOND)=2262.499 E(ANGL)=2034.403 | | E(DIHE)=2310.038 E(IMPR)=235.230 E(VDW )=197.460 E(ELEC)=-15151.105 | | E(HARM)=0.000 E(CDIH)=15.888 E(NCS )=0.000 E(NOE )=40.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-826.958 E(kin)=7162.767 temperature=500.621 | | Etotal =-7989.725 grad(E)=35.217 E(BOND)=2220.676 E(ANGL)=2033.215 | | E(DIHE)=2308.798 E(IMPR)=256.007 E(VDW )=252.285 E(ELEC)=-15109.667 | | E(HARM)=0.000 E(CDIH)=13.583 E(NCS )=0.000 E(NOE )=35.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.604 E(kin)=45.798 temperature=3.201 | | Etotal =57.315 grad(E)=0.211 E(BOND)=49.063 E(ANGL)=32.206 | | E(DIHE)=8.845 E(IMPR)=11.401 E(VDW )=20.569 E(ELEC)=40.643 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=6.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-747.720 E(kin)=7165.721 temperature=500.827 | | Etotal =-7913.440 grad(E)=35.394 E(BOND)=2236.460 E(ANGL)=2040.830 | | E(DIHE)=2316.293 E(IMPR)=259.867 E(VDW )=217.518 E(ELEC)=-15034.655 | | E(HARM)=0.000 E(CDIH)=14.332 E(NCS )=0.000 E(NOE )=35.916 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=86.441 E(kin)=50.576 temperature=3.535 | | Etotal =94.166 grad(E)=0.312 E(BOND)=49.531 E(ANGL)=43.072 | | E(DIHE)=26.348 E(IMPR)=11.517 E(VDW )=52.116 E(ELEC)=61.957 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=5.968 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 95 atoms have been selected out of 4800 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 velocity [A/ps] : -0.02371 0.06553 -0.04326 ang. mom. [amu A/ps] : 38280.54821-113085.30519-323660.60982 kin. ener. [Kcal/mol] : 1.92974 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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)=-1203.279 E(kin)=6744.144 temperature=471.362 | | Etotal =-7947.423 grad(E)=34.833 E(BOND)=2219.262 E(ANGL)=2091.620 | | E(DIHE)=2310.038 E(IMPR)=329.323 E(VDW )=197.460 E(ELEC)=-15151.105 | | E(HARM)=0.000 E(CDIH)=15.888 E(NCS )=0.000 E(NOE )=40.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1594.560 E(kin)=6773.006 temperature=473.379 | | Etotal =-8367.566 grad(E)=34.360 E(BOND)=2193.883 E(ANGL)=1838.549 | | E(DIHE)=2276.445 E(IMPR)=287.221 E(VDW )=248.971 E(ELEC)=-15268.286 | | E(HARM)=0.000 E(CDIH)=10.681 E(NCS )=0.000 E(NOE )=44.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1400.113 E(kin)=6844.112 temperature=478.349 | | Etotal =-8244.225 grad(E)=34.738 E(BOND)=2187.128 E(ANGL)=1949.680 | | E(DIHE)=2276.429 E(IMPR)=297.062 E(VDW )=200.868 E(ELEC)=-15202.467 | | E(HARM)=0.000 E(CDIH)=12.467 E(NCS )=0.000 E(NOE )=34.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.501 E(kin)=60.737 temperature=4.245 | | Etotal =152.683 grad(E)=0.335 E(BOND)=35.027 E(ANGL)=56.949 | | E(DIHE)=16.279 E(IMPR)=14.601 E(VDW )=16.065 E(ELEC)=79.126 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=5.033 | | 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 558960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1578.669 E(kin)=6808.932 temperature=475.890 | | Etotal =-8387.600 grad(E)=34.457 E(BOND)=2175.973 E(ANGL)=1841.798 | | E(DIHE)=2287.626 E(IMPR)=304.832 E(VDW )=310.344 E(ELEC)=-15341.083 | | E(HARM)=0.000 E(CDIH)=14.778 E(NCS )=0.000 E(NOE )=18.131 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1587.372 E(kin)=6795.953 temperature=474.983 | | Etotal =-8383.325 grad(E)=34.500 E(BOND)=2164.503 E(ANGL)=1895.651 | | E(DIHE)=2280.802 E(IMPR)=286.618 E(VDW )=257.206 E(ELEC)=-15313.592 | | E(HARM)=0.000 E(CDIH)=12.102 E(NCS )=0.000 E(NOE )=33.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.578 E(kin)=44.349 temperature=3.100 | | Etotal =49.425 grad(E)=0.250 E(BOND)=35.211 E(ANGL)=40.857 | | E(DIHE)=5.737 E(IMPR)=9.280 E(VDW )=14.903 E(ELEC)=22.704 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=8.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1493.743 E(kin)=6820.032 temperature=476.666 | | Etotal =-8313.775 grad(E)=34.619 E(BOND)=2175.816 E(ANGL)=1922.665 | | E(DIHE)=2278.616 E(IMPR)=291.840 E(VDW )=229.037 E(ELEC)=-15258.029 | | E(HARM)=0.000 E(CDIH)=12.285 E(NCS )=0.000 E(NOE )=33.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.555 E(kin)=58.376 temperature=4.080 | | Etotal =133.096 grad(E)=0.319 E(BOND)=36.896 E(ANGL)=56.445 | | E(DIHE)=12.399 E(IMPR)=13.301 E(VDW )=32.150 E(ELEC)=80.470 | | E(HARM)=0.000 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=7.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1590.002 E(kin)=6787.143 temperature=474.367 | | Etotal =-8377.145 grad(E)=34.757 E(BOND)=2195.280 E(ANGL)=1942.508 | | E(DIHE)=2269.831 E(IMPR)=289.443 E(VDW )=231.947 E(ELEC)=-15352.694 | | E(HARM)=0.000 E(CDIH)=9.476 E(NCS )=0.000 E(NOE )=37.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1549.058 E(kin)=6797.732 temperature=475.108 | | Etotal =-8346.790 grad(E)=34.588 E(BOND)=2168.837 E(ANGL)=1927.191 | | E(DIHE)=2280.069 E(IMPR)=293.271 E(VDW )=304.582 E(ELEC)=-15362.654 | | E(HARM)=0.000 E(CDIH)=13.890 E(NCS )=0.000 E(NOE )=28.023 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.026 E(kin)=43.556 temperature=3.044 | | Etotal =54.848 grad(E)=0.162 E(BOND)=34.359 E(ANGL)=24.630 | | E(DIHE)=8.236 E(IMPR)=12.890 E(VDW )=51.105 E(ELEC)=28.482 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=4.279 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1512.181 E(kin)=6812.599 temperature=476.147 | | Etotal =-8324.780 grad(E)=34.608 E(BOND)=2173.490 E(ANGL)=1924.174 | | E(DIHE)=2279.100 E(IMPR)=292.317 E(VDW )=254.219 E(ELEC)=-15292.904 | | E(HARM)=0.000 E(CDIH)=12.820 E(NCS )=0.000 E(NOE )=32.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.285 E(kin)=54.907 temperature=3.838 | | Etotal =114.257 grad(E)=0.277 E(BOND)=36.220 E(ANGL)=48.278 | | E(DIHE)=11.206 E(IMPR)=13.183 E(VDW )=53.178 E(ELEC)=83.785 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=6.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1669.648 E(kin)=6850.695 temperature=478.809 | | Etotal =-8520.343 grad(E)=34.485 E(BOND)=2147.338 E(ANGL)=1909.608 | | E(DIHE)=2297.369 E(IMPR)=269.118 E(VDW )=308.049 E(ELEC)=-15501.080 | | E(HARM)=0.000 E(CDIH)=8.555 E(NCS )=0.000 E(NOE )=40.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1661.379 E(kin)=6807.849 temperature=475.815 | | Etotal =-8469.227 grad(E)=34.423 E(BOND)=2157.938 E(ANGL)=1931.750 | | E(DIHE)=2283.269 E(IMPR)=293.128 E(VDW )=282.258 E(ELEC)=-15462.892 | | E(HARM)=0.000 E(CDIH)=11.046 E(NCS )=0.000 E(NOE )=34.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.200 E(kin)=46.411 temperature=3.244 | | Etotal =51.992 grad(E)=0.180 E(BOND)=40.134 E(ANGL)=28.021 | | E(DIHE)=10.670 E(IMPR)=13.487 E(VDW )=40.761 E(ELEC)=68.289 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=6.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1549.480 E(kin)=6811.411 temperature=476.064 | | Etotal =-8360.892 grad(E)=34.562 E(BOND)=2169.602 E(ANGL)=1926.068 | | E(DIHE)=2280.142 E(IMPR)=292.520 E(VDW )=261.229 E(ELEC)=-15335.401 | | E(HARM)=0.000 E(CDIH)=12.376 E(NCS )=0.000 E(NOE )=32.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.861 E(kin)=52.951 temperature=3.701 | | Etotal =119.913 grad(E)=0.269 E(BOND)=37.841 E(ANGL)=44.217 | | E(DIHE)=11.221 E(IMPR)=13.264 E(VDW )=51.804 E(ELEC)=108.852 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=6.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 95 atoms have been selected out of 4800 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 velocity [A/ps] : -0.01030 0.04432 -0.01050 ang. mom. [amu A/ps] : -56661.25012 40528.81036 45551.91014 kin. ener. [Kcal/mol] : 0.62555 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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)=-1978.633 E(kin)=6416.529 temperature=448.464 | | Etotal =-8395.162 grad(E)=34.092 E(BOND)=2107.909 E(ANGL)=1966.570 | | E(DIHE)=2297.369 E(IMPR)=376.765 E(VDW )=308.049 E(ELEC)=-15501.080 | | E(HARM)=0.000 E(CDIH)=8.555 E(NCS )=0.000 E(NOE )=40.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2265.953 E(kin)=6449.154 temperature=450.745 | | Etotal =-8715.108 grad(E)=33.543 E(BOND)=2082.326 E(ANGL)=1818.332 | | E(DIHE)=2275.635 E(IMPR)=316.182 E(VDW )=179.706 E(ELEC)=-15430.216 | | E(HARM)=0.000 E(CDIH)=7.516 E(NCS )=0.000 E(NOE )=35.410 | | 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)=-2130.265 E(kin)=6473.590 temperature=452.453 | | Etotal =-8603.855 grad(E)=34.081 E(BOND)=2108.854 E(ANGL)=1854.123 | | E(DIHE)=2280.811 E(IMPR)=322.440 E(VDW )=232.399 E(ELEC)=-15449.655 | | E(HARM)=0.000 E(CDIH)=12.171 E(NCS )=0.000 E(NOE )=35.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.970 E(kin)=46.204 temperature=3.229 | | Etotal =116.593 grad(E)=0.331 E(BOND)=37.455 E(ANGL)=53.448 | | E(DIHE)=9.366 E(IMPR)=16.832 E(VDW )=43.470 E(ELEC)=27.428 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=5.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2265.527 E(kin)=6451.608 temperature=450.916 | | Etotal =-8717.135 grad(E)=33.902 E(BOND)=2108.432 E(ANGL)=1713.089 | | E(DIHE)=2283.862 E(IMPR)=305.287 E(VDW )=296.696 E(ELEC)=-15464.178 | | E(HARM)=0.000 E(CDIH)=9.639 E(NCS )=0.000 E(NOE )=30.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2229.531 E(kin)=6439.136 temperature=450.045 | | Etotal =-8668.667 grad(E)=34.047 E(BOND)=2105.963 E(ANGL)=1822.121 | | E(DIHE)=2267.666 E(IMPR)=311.622 E(VDW )=247.234 E(ELEC)=-15466.341 | | E(HARM)=0.000 E(CDIH)=12.231 E(NCS )=0.000 E(NOE )=30.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.322 E(kin)=45.957 temperature=3.212 | | Etotal =58.088 grad(E)=0.352 E(BOND)=28.990 E(ANGL)=37.265 | | E(DIHE)=9.656 E(IMPR)=8.931 E(VDW )=38.879 E(ELEC)=65.035 | | E(HARM)=0.000 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=4.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2179.898 E(kin)=6456.363 temperature=451.249 | | Etotal =-8636.261 grad(E)=34.064 E(BOND)=2107.408 E(ANGL)=1838.122 | | E(DIHE)=2274.238 E(IMPR)=317.031 E(VDW )=239.816 E(ELEC)=-15457.998 | | E(HARM)=0.000 E(CDIH)=12.201 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.838 E(kin)=49.196 temperature=3.438 | | Etotal =97.644 grad(E)=0.342 E(BOND)=33.522 E(ANGL)=48.772 | | E(DIHE)=11.562 E(IMPR)=14.519 E(VDW )=41.900 E(ELEC)=50.601 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=5.191 | | 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 563414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2326.307 E(kin)=6505.521 temperature=454.684 | | Etotal =-8831.828 grad(E)=33.840 E(BOND)=2061.643 E(ANGL)=1811.781 | | E(DIHE)=2283.198 E(IMPR)=314.117 E(VDW )=294.058 E(ELEC)=-15635.113 | | E(HARM)=0.000 E(CDIH)=9.021 E(NCS )=0.000 E(NOE )=29.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2264.992 E(kin)=6447.749 temperature=450.647 | | Etotal =-8712.742 grad(E)=33.985 E(BOND)=2089.266 E(ANGL)=1806.356 | | E(DIHE)=2286.407 E(IMPR)=298.283 E(VDW )=294.077 E(ELEC)=-15534.003 | | E(HARM)=0.000 E(CDIH)=11.854 E(NCS )=0.000 E(NOE )=35.019 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.690 E(kin)=37.724 temperature=2.637 | | Etotal =50.315 grad(E)=0.290 E(BOND)=23.564 E(ANGL)=39.303 | | E(DIHE)=7.931 E(IMPR)=9.251 E(VDW )=20.908 E(ELEC)=66.486 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=3.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2208.263 E(kin)=6453.492 temperature=451.048 | | Etotal =-8661.754 grad(E)=34.037 E(BOND)=2101.361 E(ANGL)=1827.533 | | E(DIHE)=2278.295 E(IMPR)=310.781 E(VDW )=257.903 E(ELEC)=-15483.333 | | E(HARM)=0.000 E(CDIH)=12.085 E(NCS )=0.000 E(NOE )=33.620 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=91.241 E(kin)=45.873 temperature=3.206 | | Etotal =92.195 grad(E)=0.328 E(BOND)=31.739 E(ANGL)=48.218 | | E(DIHE)=11.958 E(IMPR)=15.721 E(VDW )=44.389 E(ELEC)=66.815 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=4.898 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2304.868 E(kin)=6422.812 temperature=448.904 | | Etotal =-8727.680 grad(E)=34.091 E(BOND)=2113.782 E(ANGL)=1821.143 | | E(DIHE)=2297.434 E(IMPR)=302.385 E(VDW )=350.539 E(ELEC)=-15649.975 | | E(HARM)=0.000 E(CDIH)=9.048 E(NCS )=0.000 E(NOE )=27.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2318.542 E(kin)=6435.123 temperature=449.764 | | Etotal =-8753.665 grad(E)=33.867 E(BOND)=2081.115 E(ANGL)=1833.611 | | E(DIHE)=2292.150 E(IMPR)=311.398 E(VDW )=354.350 E(ELEC)=-15660.276 | | E(HARM)=0.000 E(CDIH)=11.564 E(NCS )=0.000 E(NOE )=22.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.889 E(kin)=36.327 temperature=2.539 | | Etotal =39.519 grad(E)=0.284 E(BOND)=29.087 E(ANGL)=33.991 | | E(DIHE)=8.983 E(IMPR)=14.355 E(VDW )=29.239 E(ELEC)=13.809 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=3.099 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2235.832 E(kin)=6448.900 temperature=450.727 | | Etotal =-8684.732 grad(E)=33.995 E(BOND)=2096.299 E(ANGL)=1829.053 | | E(DIHE)=2281.758 E(IMPR)=310.936 E(VDW )=282.015 E(ELEC)=-15527.569 | | E(HARM)=0.000 E(CDIH)=11.955 E(NCS )=0.000 E(NOE )=30.821 | | 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 200 steps ----------------------- | E(kin)+E(total)=92.711 E(kin)=44.400 temperature=3.103 | | Etotal =91.374 grad(E)=0.326 E(BOND)=32.309 E(ANGL)=45.161 | | E(DIHE)=12.783 E(IMPR)=15.393 E(VDW )=58.614 E(ELEC)=96.261 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=6.626 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 95 atoms have been selected out of 4800 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 velocity [A/ps] : 0.09640 0.02635 -0.02643 ang. mom. [amu A/ps] :-244222.81197-325990.21335-171787.93245 kin. ener. [Kcal/mol] : 3.06483 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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)=-2526.514 E(kin)=6069.439 temperature=424.206 | | Etotal =-8595.953 grad(E)=33.768 E(BOND)=2074.657 E(ANGL)=1871.041 | | E(DIHE)=2297.434 E(IMPR)=423.339 E(VDW )=350.539 E(ELEC)=-15649.975 | | E(HARM)=0.000 E(CDIH)=9.048 E(NCS )=0.000 E(NOE )=27.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2883.458 E(kin)=6141.500 temperature=429.242 | | Etotal =-9024.958 grad(E)=32.615 E(BOND)=2002.359 E(ANGL)=1745.605 | | E(DIHE)=2264.790 E(IMPR)=354.765 E(VDW )=299.568 E(ELEC)=-15723.845 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=26.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2784.101 E(kin)=6125.311 temperature=428.111 | | Etotal =-8909.412 grad(E)=32.886 E(BOND)=2009.590 E(ANGL)=1769.341 | | E(DIHE)=2286.513 E(IMPR)=365.810 E(VDW )=272.888 E(ELEC)=-15653.326 | | E(HARM)=0.000 E(CDIH)=12.444 E(NCS )=0.000 E(NOE )=27.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.939 E(kin)=57.860 temperature=4.044 | | Etotal =75.824 grad(E)=0.356 E(BOND)=39.227 E(ANGL)=40.972 | | E(DIHE)=14.059 E(IMPR)=12.439 E(VDW )=24.077 E(ELEC)=32.091 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=5.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2993.028 E(kin)=6103.486 temperature=426.585 | | Etotal =-9096.513 grad(E)=32.380 E(BOND)=2033.861 E(ANGL)=1702.077 | | E(DIHE)=2280.779 E(IMPR)=331.626 E(VDW )=283.303 E(ELEC)=-15764.214 | | E(HARM)=0.000 E(CDIH)=7.779 E(NCS )=0.000 E(NOE )=28.275 | | 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)=-2960.577 E(kin)=6092.808 temperature=425.839 | | Etotal =-9053.385 grad(E)=32.688 E(BOND)=1998.526 E(ANGL)=1703.851 | | E(DIHE)=2279.675 E(IMPR)=342.210 E(VDW )=260.052 E(ELEC)=-15680.074 | | E(HARM)=0.000 E(CDIH)=11.872 E(NCS )=0.000 E(NOE )=30.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.126 E(kin)=38.126 temperature=2.665 | | Etotal =39.910 grad(E)=0.350 E(BOND)=41.103 E(ANGL)=37.211 | | E(DIHE)=9.679 E(IMPR)=7.889 E(VDW )=19.753 E(ELEC)=42.577 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=4.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2872.339 E(kin)=6109.060 temperature=426.975 | | Etotal =-8981.399 grad(E)=32.787 E(BOND)=2004.058 E(ANGL)=1736.596 | | E(DIHE)=2283.094 E(IMPR)=354.010 E(VDW )=266.470 E(ELEC)=-15666.700 | | E(HARM)=0.000 E(CDIH)=12.158 E(NCS )=0.000 E(NOE )=28.916 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.892 E(kin)=51.622 temperature=3.608 | | Etotal =94.091 grad(E)=0.367 E(BOND)=40.555 E(ANGL)=51.029 | | E(DIHE)=12.544 E(IMPR)=15.739 E(VDW )=22.937 E(ELEC)=40.002 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=5.367 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3094.947 E(kin)=6130.423 temperature=428.468 | | Etotal =-9225.370 grad(E)=32.055 E(BOND)=1991.345 E(ANGL)=1642.308 | | E(DIHE)=2276.976 E(IMPR)=326.718 E(VDW )=367.040 E(ELEC)=-15882.164 | | E(HARM)=0.000 E(CDIH)=12.193 E(NCS )=0.000 E(NOE )=40.214 | | 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)=-3030.440 E(kin)=6093.523 temperature=425.889 | | Etotal =-9123.964 grad(E)=32.672 E(BOND)=1993.651 E(ANGL)=1690.839 | | E(DIHE)=2274.568 E(IMPR)=312.779 E(VDW )=323.610 E(ELEC)=-15762.112 | | E(HARM)=0.000 E(CDIH)=10.977 E(NCS )=0.000 E(NOE )=31.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.803 E(kin)=34.668 temperature=2.423 | | Etotal =52.435 grad(E)=0.354 E(BOND)=33.030 E(ANGL)=40.389 | | E(DIHE)=6.201 E(IMPR)=9.985 E(VDW )=19.485 E(ELEC)=39.563 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=4.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2925.039 E(kin)=6103.881 temperature=426.613 | | Etotal =-9028.920 grad(E)=32.749 E(BOND)=2000.589 E(ANGL)=1721.344 | | E(DIHE)=2280.252 E(IMPR)=340.266 E(VDW )=285.517 E(ELEC)=-15698.504 | | E(HARM)=0.000 E(CDIH)=11.764 E(NCS )=0.000 E(NOE )=29.851 | | 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 150 steps ----------------------- | E(kin)+E(total)=120.856 E(kin)=47.231 temperature=3.301 | | Etotal =106.467 grad(E)=0.367 E(BOND)=38.525 E(ANGL)=52.392 | | E(DIHE)=11.571 E(IMPR)=24.003 E(VDW )=34.682 E(ELEC)=60.096 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=5.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3084.175 E(kin)=6100.936 temperature=426.407 | | Etotal =-9185.111 grad(E)=32.066 E(BOND)=1974.645 E(ANGL)=1742.799 | | E(DIHE)=2278.832 E(IMPR)=348.689 E(VDW )=268.212 E(ELEC)=-15840.874 | | E(HARM)=0.000 E(CDIH)=8.670 E(NCS )=0.000 E(NOE )=33.916 | | 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)=-3053.497 E(kin)=6078.651 temperature=424.850 | | Etotal =-9132.148 grad(E)=32.644 E(BOND)=1991.083 E(ANGL)=1709.777 | | E(DIHE)=2277.550 E(IMPR)=317.790 E(VDW )=346.991 E(ELEC)=-15826.026 | | E(HARM)=0.000 E(CDIH)=11.848 E(NCS )=0.000 E(NOE )=38.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.745 E(kin)=45.343 temperature=3.169 | | Etotal =53.344 grad(E)=0.413 E(BOND)=34.517 E(ANGL)=42.280 | | E(DIHE)=7.993 E(IMPR)=11.391 E(VDW )=29.649 E(ELEC)=26.503 | | E(HARM)=0.000 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=4.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2957.154 E(kin)=6097.574 temperature=426.172 | | Etotal =-9054.727 grad(E)=32.722 E(BOND)=1998.213 E(ANGL)=1718.452 | | E(DIHE)=2279.576 E(IMPR)=334.647 E(VDW )=300.885 E(ELEC)=-15730.384 | | E(HARM)=0.000 E(CDIH)=11.785 E(NCS )=0.000 E(NOE )=32.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.519 E(kin)=48.025 temperature=3.357 | | Etotal =105.881 grad(E)=0.381 E(BOND)=37.788 E(ANGL)=50.306 | | E(DIHE)=10.851 E(IMPR)=23.649 E(VDW )=42.784 E(ELEC)=77.028 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=6.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 95 atoms have been selected out of 4800 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 velocity [A/ps] : -0.05157 0.01442 -0.01506 ang. mom. [amu A/ps] : 180771.45201-106989.90404 14161.39877 kin. ener. [Kcal/mol] : 0.88749 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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)=-3230.726 E(kin)=5802.438 temperature=405.544 | | Etotal =-9033.164 grad(E)=31.835 E(BOND)=1936.722 E(ANGL)=1793.194 | | E(DIHE)=2278.832 E(IMPR)=488.164 E(VDW )=268.212 E(ELEC)=-15840.874 | | E(HARM)=0.000 E(CDIH)=8.670 E(NCS )=0.000 E(NOE )=33.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3767.180 E(kin)=5758.185 temperature=402.451 | | Etotal =-9525.365 grad(E)=31.043 E(BOND)=1912.005 E(ANGL)=1557.504 | | E(DIHE)=2267.922 E(IMPR)=340.132 E(VDW )=370.777 E(ELEC)=-16020.242 | | E(HARM)=0.000 E(CDIH)=12.296 E(NCS )=0.000 E(NOE )=34.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3583.189 E(kin)=5788.003 temperature=404.536 | | Etotal =-9371.192 grad(E)=31.443 E(BOND)=1915.086 E(ANGL)=1607.738 | | E(DIHE)=2269.499 E(IMPR)=359.808 E(VDW )=347.450 E(ELEC)=-15914.017 | | E(HARM)=0.000 E(CDIH)=10.037 E(NCS )=0.000 E(NOE )=33.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.935 E(kin)=50.786 temperature=3.550 | | Etotal =125.001 grad(E)=0.255 E(BOND)=44.577 E(ANGL)=68.719 | | E(DIHE)=6.414 E(IMPR)=32.146 E(VDW )=32.430 E(ELEC)=63.124 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=6.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3789.652 E(kin)=5759.252 temperature=402.526 | | Etotal =-9548.904 grad(E)=30.835 E(BOND)=1905.421 E(ANGL)=1579.459 | | E(DIHE)=2252.212 E(IMPR)=315.028 E(VDW )=314.525 E(ELEC)=-15957.090 | | E(HARM)=0.000 E(CDIH)=12.440 E(NCS )=0.000 E(NOE )=29.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3825.412 E(kin)=5725.217 temperature=400.147 | | Etotal =-9550.629 grad(E)=31.082 E(BOND)=1884.045 E(ANGL)=1582.767 | | E(DIHE)=2266.257 E(IMPR)=318.360 E(VDW )=341.906 E(ELEC)=-15988.616 | | E(HARM)=0.000 E(CDIH)=9.630 E(NCS )=0.000 E(NOE )=35.021 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.298 E(kin)=40.412 temperature=2.824 | | Etotal =44.799 grad(E)=0.155 E(BOND)=36.495 E(ANGL)=20.191 | | E(DIHE)=11.662 E(IMPR)=12.025 E(VDW )=41.559 E(ELEC)=54.841 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=6.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3704.301 E(kin)=5756.610 temperature=402.341 | | Etotal =-9460.911 grad(E)=31.262 E(BOND)=1899.565 E(ANGL)=1595.253 | | E(DIHE)=2267.878 E(IMPR)=339.084 E(VDW )=344.678 E(ELEC)=-15951.316 | | E(HARM)=0.000 E(CDIH)=9.833 E(NCS )=0.000 E(NOE )=34.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.128 E(kin)=55.603 temperature=3.886 | | Etotal =129.867 grad(E)=0.278 E(BOND)=43.594 E(ANGL)=52.162 | | E(DIHE)=9.550 E(IMPR)=31.914 E(VDW )=37.378 E(ELEC)=69.910 | | E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=6.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3800.098 E(kin)=5770.176 temperature=403.290 | | Etotal =-9570.275 grad(E)=31.159 E(BOND)=1913.449 E(ANGL)=1554.162 | | E(DIHE)=2284.078 E(IMPR)=322.415 E(VDW )=391.942 E(ELEC)=-16087.357 | | E(HARM)=0.000 E(CDIH)=16.745 E(NCS )=0.000 E(NOE )=34.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3805.754 E(kin)=5725.773 temperature=400.186 | | Etotal =-9531.527 grad(E)=31.120 E(BOND)=1880.337 E(ANGL)=1589.883 | | E(DIHE)=2271.389 E(IMPR)=336.661 E(VDW )=337.373 E(ELEC)=-15992.409 | | E(HARM)=0.000 E(CDIH)=11.610 E(NCS )=0.000 E(NOE )=33.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.247 E(kin)=38.914 temperature=2.720 | | Etotal =40.645 grad(E)=0.184 E(BOND)=35.888 E(ANGL)=30.246 | | E(DIHE)=10.548 E(IMPR)=9.682 E(VDW )=41.831 E(ELEC)=45.112 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=3.872 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3738.119 E(kin)=5746.331 temperature=401.623 | | Etotal =-9484.450 grad(E)=31.215 E(BOND)=1893.156 E(ANGL)=1593.463 | | E(DIHE)=2269.048 E(IMPR)=338.277 E(VDW )=342.243 E(ELEC)=-15965.014 | | E(HARM)=0.000 E(CDIH)=10.426 E(NCS )=0.000 E(NOE )=33.952 | | 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 150 steps ----------------------- | E(kin)+E(total)=144.400 E(kin)=52.699 temperature=3.683 | | Etotal =113.589 grad(E)=0.259 E(BOND)=42.171 E(ANGL)=46.101 | | E(DIHE)=10.031 E(IMPR)=26.675 E(VDW )=39.071 E(ELEC)=65.665 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=5.620 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3933.622 E(kin)=5664.377 temperature=395.895 | | Etotal =-9597.999 grad(E)=31.148 E(BOND)=1900.438 E(ANGL)=1608.799 | | E(DIHE)=2246.623 E(IMPR)=345.862 E(VDW )=353.937 E(ELEC)=-16096.082 | | E(HARM)=0.000 E(CDIH)=12.128 E(NCS )=0.000 E(NOE )=30.295 | | 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)=-3887.800 E(kin)=5736.579 temperature=400.941 | | Etotal =-9624.379 grad(E)=31.099 E(BOND)=1878.789 E(ANGL)=1590.371 | | E(DIHE)=2264.893 E(IMPR)=327.312 E(VDW )=355.904 E(ELEC)=-16086.395 | | E(HARM)=0.000 E(CDIH)=11.289 E(NCS )=0.000 E(NOE )=33.458 | | 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)=32.008 E(kin)=36.377 temperature=2.542 | | Etotal =37.363 grad(E)=0.150 E(BOND)=35.813 E(ANGL)=17.843 | | E(DIHE)=10.546 E(IMPR)=16.755 E(VDW )=21.781 E(ELEC)=37.000 | | E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=5.696 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3775.539 E(kin)=5743.893 temperature=401.453 | | Etotal =-9519.432 grad(E)=31.186 E(BOND)=1889.564 E(ANGL)=1592.690 | | E(DIHE)=2268.009 E(IMPR)=335.535 E(VDW )=345.658 E(ELEC)=-15995.359 | | E(HARM)=0.000 E(CDIH)=10.641 E(NCS )=0.000 E(NOE )=33.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.759 E(kin)=49.311 temperature=3.446 | | Etotal =117.035 grad(E)=0.242 E(BOND)=41.148 E(ANGL)=40.931 | | E(DIHE)=10.320 E(IMPR)=25.028 E(VDW )=36.035 E(ELEC)=79.616 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=5.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 95 atoms have been selected out of 4800 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 velocity [A/ps] : -0.01771 0.02398 0.03209 ang. mom. [amu A/ps] : -82263.46378 19178.34087 132907.42796 kin. ener. [Kcal/mol] : 0.55017 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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)=-4079.901 E(kin)=5363.421 temperature=374.861 | | Etotal =-9443.322 grad(E)=31.014 E(BOND)=1867.911 E(ANGL)=1657.658 | | E(DIHE)=2246.623 E(IMPR)=484.208 E(VDW )=353.937 E(ELEC)=-16096.082 | | E(HARM)=0.000 E(CDIH)=12.128 E(NCS )=0.000 E(NOE )=30.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4611.552 E(kin)=5342.603 temperature=373.406 | | Etotal =-9954.156 grad(E)=30.165 E(BOND)=1859.965 E(ANGL)=1459.124 | | E(DIHE)=2295.293 E(IMPR)=313.815 E(VDW )=456.728 E(ELEC)=-16397.997 | | E(HARM)=0.000 E(CDIH)=18.582 E(NCS )=0.000 E(NOE )=40.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4461.071 E(kin)=5429.872 temperature=379.505 | | Etotal =-9890.943 grad(E)=30.122 E(BOND)=1814.800 E(ANGL)=1497.842 | | E(DIHE)=2273.889 E(IMPR)=346.915 E(VDW )=404.717 E(ELEC)=-16272.820 | | E(HARM)=0.000 E(CDIH)=11.846 E(NCS )=0.000 E(NOE )=31.868 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.442 E(kin)=71.328 temperature=4.985 | | Etotal =134.403 grad(E)=0.309 E(BOND)=40.797 E(ANGL)=51.822 | | E(DIHE)=10.564 E(IMPR)=39.897 E(VDW )=42.309 E(ELEC)=77.000 | | E(HARM)=0.000 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=4.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4724.233 E(kin)=5339.270 temperature=373.173 | | Etotal =-10063.504 grad(E)=29.825 E(BOND)=1793.320 E(ANGL)=1471.314 | | E(DIHE)=2282.641 E(IMPR)=310.887 E(VDW )=454.192 E(ELEC)=-16420.590 | | E(HARM)=0.000 E(CDIH)=14.864 E(NCS )=0.000 E(NOE )=29.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4697.218 E(kin)=5379.455 temperature=375.981 | | Etotal =-10076.674 grad(E)=29.771 E(BOND)=1780.175 E(ANGL)=1456.895 | | E(DIHE)=2297.359 E(IMPR)=316.110 E(VDW )=432.759 E(ELEC)=-16403.702 | | E(HARM)=0.000 E(CDIH)=10.952 E(NCS )=0.000 E(NOE )=32.778 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.424 E(kin)=32.749 temperature=2.289 | | Etotal =45.870 grad(E)=0.181 E(BOND)=27.330 E(ANGL)=17.785 | | E(DIHE)=10.151 E(IMPR)=9.443 E(VDW )=25.751 E(ELEC)=20.138 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=3.699 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4579.145 E(kin)=5404.663 temperature=377.743 | | Etotal =-9983.808 grad(E)=29.947 E(BOND)=1797.488 E(ANGL)=1477.368 | | E(DIHE)=2285.624 E(IMPR)=331.513 E(VDW )=418.738 E(ELEC)=-16338.261 | | E(HARM)=0.000 E(CDIH)=11.399 E(NCS )=0.000 E(NOE )=32.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.880 E(kin)=60.955 temperature=4.260 | | Etotal =136.777 grad(E)=0.308 E(BOND)=38.799 E(ANGL)=43.819 | | E(DIHE)=15.653 E(IMPR)=32.829 E(VDW )=37.725 E(ELEC)=86.312 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=4.391 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4793.185 E(kin)=5372.120 temperature=375.469 | | Etotal =-10165.305 grad(E)=29.494 E(BOND)=1772.291 E(ANGL)=1473.534 | | E(DIHE)=2273.881 E(IMPR)=338.415 E(VDW )=438.309 E(ELEC)=-16496.821 | | E(HARM)=0.000 E(CDIH)=8.003 E(NCS )=0.000 E(NOE )=27.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4746.581 E(kin)=5374.125 temperature=375.609 | | Etotal =-10120.706 grad(E)=29.669 E(BOND)=1778.830 E(ANGL)=1461.622 | | E(DIHE)=2279.096 E(IMPR)=313.645 E(VDW )=444.820 E(ELEC)=-16440.683 | | E(HARM)=0.000 E(CDIH)=8.811 E(NCS )=0.000 E(NOE )=33.152 | | 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)=39.389 E(kin)=40.259 temperature=2.814 | | Etotal =55.359 grad(E)=0.210 E(BOND)=36.318 E(ANGL)=18.346 | | E(DIHE)=4.566 E(IMPR)=13.057 E(VDW )=10.504 E(ELEC)=41.977 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=3.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4634.957 E(kin)=5394.484 temperature=377.032 | | Etotal =-10029.441 grad(E)=29.854 E(BOND)=1791.269 E(ANGL)=1472.120 | | E(DIHE)=2283.448 E(IMPR)=325.557 E(VDW )=427.432 E(ELEC)=-16372.402 | | E(HARM)=0.000 E(CDIH)=10.536 E(NCS )=0.000 E(NOE )=32.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.022 E(kin)=56.785 temperature=3.969 | | Etotal =132.884 grad(E)=0.308 E(BOND)=38.995 E(ANGL)=38.044 | | E(DIHE)=13.408 E(IMPR)=29.090 E(VDW )=33.715 E(ELEC)=88.798 | | E(HARM)=0.000 E(CDIH)=3.370 E(NCS )=0.000 E(NOE )=4.021 | | 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 573462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4801.059 E(kin)=5371.392 temperature=375.418 | | Etotal =-10172.450 grad(E)=29.446 E(BOND)=1811.538 E(ANGL)=1489.234 | | E(DIHE)=2274.824 E(IMPR)=294.641 E(VDW )=510.372 E(ELEC)=-16591.832 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=33.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4758.662 E(kin)=5366.890 temperature=375.103 | | Etotal =-10125.552 grad(E)=29.614 E(BOND)=1782.074 E(ANGL)=1489.481 | | E(DIHE)=2269.608 E(IMPR)=325.737 E(VDW )=456.627 E(ELEC)=-16487.409 | | E(HARM)=0.000 E(CDIH)=8.940 E(NCS )=0.000 E(NOE )=29.390 | | 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)=22.605 E(kin)=43.252 temperature=3.023 | | Etotal =46.232 grad(E)=0.188 E(BOND)=39.503 E(ANGL)=29.083 | | E(DIHE)=7.456 E(IMPR)=14.480 E(VDW )=38.902 E(ELEC)=56.733 | | E(HARM)=0.000 E(CDIH)=2.672 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 200 steps ----------------------------- | E(kin)+E(total)=-4665.883 E(kin)=5387.585 temperature=376.549 | | Etotal =-10053.469 grad(E)=29.794 E(BOND)=1788.970 E(ANGL)=1476.460 | | E(DIHE)=2279.988 E(IMPR)=325.602 E(VDW )=434.731 E(ELEC)=-16401.154 | | E(HARM)=0.000 E(CDIH)=10.137 E(NCS )=0.000 E(NOE )=31.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.232 E(kin)=55.035 temperature=3.847 | | Etotal =124.539 grad(E)=0.301 E(BOND)=39.325 E(ANGL)=36.790 | | E(DIHE)=13.588 E(IMPR)=26.213 E(VDW )=37.292 E(ELEC)=95.909 | | E(HARM)=0.000 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=4.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 95 atoms have been selected out of 4800 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 velocity [A/ps] : 0.03332 0.01083 -0.04187 ang. mom. [amu A/ps] : 58065.48752 44374.64362 79839.85852 kin. ener. [Kcal/mol] : 0.85480 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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)=-5063.149 E(kin)=4976.499 temperature=347.818 | | Etotal =-10039.648 grad(E)=29.387 E(BOND)=1779.784 E(ANGL)=1535.934 | | E(DIHE)=2274.824 E(IMPR)=412.497 E(VDW )=510.372 E(ELEC)=-16591.832 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=33.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5540.316 E(kin)=5048.996 temperature=352.885 | | Etotal =-10589.312 grad(E)=28.378 E(BOND)=1711.131 E(ANGL)=1345.271 | | E(DIHE)=2253.953 E(IMPR)=315.459 E(VDW )=468.784 E(ELEC)=-16729.912 | | E(HARM)=0.000 E(CDIH)=8.978 E(NCS )=0.000 E(NOE )=37.022 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5305.838 E(kin)=5067.905 temperature=354.206 | | Etotal =-10373.743 grad(E)=28.827 E(BOND)=1725.826 E(ANGL)=1419.860 | | E(DIHE)=2266.941 E(IMPR)=323.454 E(VDW )=501.905 E(ELEC)=-16654.425 | | E(HARM)=0.000 E(CDIH)=9.236 E(NCS )=0.000 E(NOE )=33.461 | | 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)=147.216 E(kin)=26.437 temperature=1.848 | | Etotal =145.336 grad(E)=0.275 E(BOND)=38.518 E(ANGL)=51.423 | | E(DIHE)=10.037 E(IMPR)=22.538 E(VDW )=33.490 E(ELEC)=45.303 | | E(HARM)=0.000 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=1.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5590.615 E(kin)=5028.663 temperature=351.464 | | Etotal =-10619.278 grad(E)=28.385 E(BOND)=1707.538 E(ANGL)=1323.048 | | E(DIHE)=2276.569 E(IMPR)=304.709 E(VDW )=449.419 E(ELEC)=-16729.601 | | E(HARM)=0.000 E(CDIH)=12.949 E(NCS )=0.000 E(NOE )=36.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5567.142 E(kin)=5012.991 temperature=350.368 | | Etotal =-10580.133 grad(E)=28.450 E(BOND)=1691.092 E(ANGL)=1358.947 | | E(DIHE)=2276.759 E(IMPR)=317.227 E(VDW )=447.566 E(ELEC)=-16714.341 | | E(HARM)=0.000 E(CDIH)=10.541 E(NCS )=0.000 E(NOE )=32.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.035 E(kin)=32.532 temperature=2.274 | | Etotal =37.431 grad(E)=0.154 E(BOND)=30.785 E(ANGL)=27.471 | | E(DIHE)=10.216 E(IMPR)=13.373 E(VDW )=27.198 E(ELEC)=21.683 | | E(HARM)=0.000 E(CDIH)=3.130 E(NCS )=0.000 E(NOE )=4.934 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5436.490 E(kin)=5040.448 temperature=352.287 | | Etotal =-10476.938 grad(E)=28.638 E(BOND)=1708.459 E(ANGL)=1389.403 | | E(DIHE)=2271.850 E(IMPR)=320.340 E(VDW )=474.736 E(ELEC)=-16684.383 | | E(HARM)=0.000 E(CDIH)=9.888 E(NCS )=0.000 E(NOE )=32.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.777 E(kin)=40.404 temperature=2.824 | | Etotal =148.024 grad(E)=0.292 E(BOND)=38.952 E(ANGL)=51.255 | | E(DIHE)=11.254 E(IMPR)=18.791 E(VDW )=40.851 E(ELEC)=46.462 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=3.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5617.628 E(kin)=5028.153 temperature=351.428 | | Etotal =-10645.781 grad(E)=27.937 E(BOND)=1651.833 E(ANGL)=1369.920 | | E(DIHE)=2286.347 E(IMPR)=307.352 E(VDW )=533.360 E(ELEC)=-16832.979 | | E(HARM)=0.000 E(CDIH)=9.630 E(NCS )=0.000 E(NOE )=28.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5650.635 E(kin)=5010.283 temperature=350.179 | | Etotal =-10660.917 grad(E)=28.331 E(BOND)=1687.603 E(ANGL)=1346.942 | | E(DIHE)=2272.998 E(IMPR)=309.685 E(VDW )=476.974 E(ELEC)=-16796.263 | | E(HARM)=0.000 E(CDIH)=9.600 E(NCS )=0.000 E(NOE )=31.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.971 E(kin)=35.966 temperature=2.514 | | Etotal =38.567 grad(E)=0.189 E(BOND)=31.541 E(ANGL)=16.257 | | E(DIHE)=8.684 E(IMPR)=8.500 E(VDW )=47.599 E(ELEC)=51.966 | | E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=4.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5507.871 E(kin)=5030.393 temperature=351.585 | | Etotal =-10538.265 grad(E)=28.536 E(BOND)=1701.507 E(ANGL)=1375.249 | | E(DIHE)=2272.232 E(IMPR)=316.788 E(VDW )=475.482 E(ELEC)=-16721.676 | | E(HARM)=0.000 E(CDIH)=9.792 E(NCS )=0.000 E(NOE )=32.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.826 E(kin)=41.494 temperature=2.900 | | Etotal =150.416 grad(E)=0.299 E(BOND)=37.945 E(ANGL)=47.330 | | E(DIHE)=10.482 E(IMPR)=16.873 E(VDW )=43.231 E(ELEC)=71.561 | | E(HARM)=0.000 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=4.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5625.302 E(kin)=4945.157 temperature=345.627 | | Etotal =-10570.459 grad(E)=28.600 E(BOND)=1716.959 E(ANGL)=1410.285 | | E(DIHE)=2267.685 E(IMPR)=327.291 E(VDW )=567.487 E(ELEC)=-16905.584 | | E(HARM)=0.000 E(CDIH)=8.427 E(NCS )=0.000 E(NOE )=36.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5598.927 E(kin)=5007.576 temperature=349.990 | | Etotal =-10606.503 grad(E)=28.436 E(BOND)=1691.218 E(ANGL)=1379.081 | | E(DIHE)=2268.941 E(IMPR)=310.927 E(VDW )=547.358 E(ELEC)=-16846.687 | | E(HARM)=0.000 E(CDIH)=10.775 E(NCS )=0.000 E(NOE )=31.882 | | 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)=16.836 E(kin)=34.903 temperature=2.439 | | Etotal =36.883 grad(E)=0.246 E(BOND)=26.533 E(ANGL)=24.164 | | E(DIHE)=9.908 E(IMPR)=11.481 E(VDW )=28.004 E(ELEC)=49.433 | | E(HARM)=0.000 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=2.821 | | 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)=-5530.635 E(kin)=5024.689 temperature=351.186 | | Etotal =-10555.324 grad(E)=28.511 E(BOND)=1698.935 E(ANGL)=1376.207 | | E(DIHE)=2271.410 E(IMPR)=315.323 E(VDW )=493.451 E(ELEC)=-16752.929 | | E(HARM)=0.000 E(CDIH)=10.038 E(NCS )=0.000 E(NOE )=32.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.335 E(kin)=41.152 temperature=2.876 | | Etotal =134.840 grad(E)=0.290 E(BOND)=35.717 E(ANGL)=42.765 | | E(DIHE)=10.439 E(IMPR)=15.904 E(VDW )=50.660 E(ELEC)=85.917 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=3.758 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 95 atoms have been selected out of 4800 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 velocity [A/ps] : 0.01489 -0.02682 -0.03654 ang. mom. [amu A/ps] : 119586.25302 -5650.36651 109272.62243 kin. ener. [Kcal/mol] : 0.65300 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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)=-5771.948 E(kin)=4652.208 temperature=325.152 | | Etotal =-10424.156 grad(E)=28.658 E(BOND)=1687.236 E(ANGL)=1455.394 | | E(DIHE)=2267.685 E(IMPR)=458.208 E(VDW )=567.487 E(ELEC)=-16905.584 | | E(HARM)=0.000 E(CDIH)=8.427 E(NCS )=0.000 E(NOE )=36.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6290.756 E(kin)=4656.971 temperature=325.485 | | Etotal =-10947.727 grad(E)=27.754 E(BOND)=1615.084 E(ANGL)=1306.397 | | E(DIHE)=2287.050 E(IMPR)=305.706 E(VDW )=464.035 E(ELEC)=-16965.153 | | E(HARM)=0.000 E(CDIH)=11.890 E(NCS )=0.000 E(NOE )=27.264 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6107.344 E(kin)=4713.678 temperature=329.449 | | Etotal =-10821.022 grad(E)=28.196 E(BOND)=1661.526 E(ANGL)=1337.348 | | E(DIHE)=2273.601 E(IMPR)=327.952 E(VDW )=469.987 E(ELEC)=-16934.709 | | E(HARM)=0.000 E(CDIH)=9.891 E(NCS )=0.000 E(NOE )=33.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=176.301 E(kin)=50.869 temperature=3.555 | | Etotal =148.249 grad(E)=0.319 E(BOND)=29.985 E(ANGL)=49.416 | | E(DIHE)=7.189 E(IMPR)=36.323 E(VDW )=34.254 E(ELEC)=37.444 | | E(HARM)=0.000 E(CDIH)=2.160 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 | ------------------------------------------------------------------------------- NBONDS: found 580125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6465.453 E(kin)=4667.466 temperature=326.219 | | Etotal =-11132.918 grad(E)=27.604 E(BOND)=1618.493 E(ANGL)=1249.880 | | E(DIHE)=2291.684 E(IMPR)=270.406 E(VDW )=535.513 E(ELEC)=-17133.189 | | E(HARM)=0.000 E(CDIH)=6.043 E(NCS )=0.000 E(NOE )=28.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6357.202 E(kin)=4672.076 temperature=326.541 | | Etotal =-11029.278 grad(E)=27.804 E(BOND)=1634.528 E(ANGL)=1292.724 | | E(DIHE)=2282.437 E(IMPR)=299.971 E(VDW )=506.159 E(ELEC)=-17086.588 | | E(HARM)=0.000 E(CDIH)=8.572 E(NCS )=0.000 E(NOE )=32.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.010 E(kin)=23.091 temperature=1.614 | | Etotal =64.179 grad(E)=0.171 E(BOND)=19.065 E(ANGL)=26.516 | | E(DIHE)=5.122 E(IMPR)=14.404 E(VDW )=12.538 E(ELEC)=50.732 | | E(HARM)=0.000 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=5.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6232.273 E(kin)=4692.877 temperature=327.995 | | Etotal =-10925.150 grad(E)=28.000 E(BOND)=1648.027 E(ANGL)=1315.036 | | E(DIHE)=2278.019 E(IMPR)=313.962 E(VDW )=488.073 E(ELEC)=-17010.649 | | E(HARM)=0.000 E(CDIH)=9.232 E(NCS )=0.000 E(NOE )=33.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.425 E(kin)=44.644 temperature=3.120 | | Etotal =154.567 grad(E)=0.323 E(BOND)=28.522 E(ANGL)=45.501 | | E(DIHE)=7.647 E(IMPR)=30.970 E(VDW )=31.502 E(ELEC)=88.061 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=5.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6544.583 E(kin)=4661.779 temperature=325.821 | | Etotal =-11206.362 grad(E)=27.386 E(BOND)=1628.261 E(ANGL)=1260.030 | | E(DIHE)=2262.890 E(IMPR)=300.486 E(VDW )=537.364 E(ELEC)=-17234.466 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=33.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6469.211 E(kin)=4659.162 temperature=325.638 | | Etotal =-11128.373 grad(E)=27.691 E(BOND)=1625.866 E(ANGL)=1281.188 | | E(DIHE)=2281.996 E(IMPR)=286.233 E(VDW )=534.985 E(ELEC)=-17181.342 | | E(HARM)=0.000 E(CDIH)=7.870 E(NCS )=0.000 E(NOE )=34.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.010 E(kin)=25.105 temperature=1.755 | | Etotal =42.785 grad(E)=0.187 E(BOND)=19.917 E(ANGL)=20.400 | | E(DIHE)=10.219 E(IMPR)=8.248 E(VDW )=13.731 E(ELEC)=29.110 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=3.883 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6311.253 E(kin)=4681.639 temperature=327.209 | | Etotal =-10992.891 grad(E)=27.897 E(BOND)=1640.640 E(ANGL)=1303.753 | | E(DIHE)=2279.345 E(IMPR)=304.719 E(VDW )=503.711 E(ELEC)=-17067.546 | | E(HARM)=0.000 E(CDIH)=8.778 E(NCS )=0.000 E(NOE )=33.710 | | 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 150 steps ----------------------- | E(kin)+E(total)=185.435 E(kin)=42.325 temperature=2.958 | | Etotal =160.359 grad(E)=0.320 E(BOND)=27.995 E(ANGL)=42.114 | | E(DIHE)=8.793 E(IMPR)=28.861 E(VDW )=34.835 E(ELEC)=109.211 | | E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=4.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6577.570 E(kin)=4644.315 temperature=324.601 | | Etotal =-11221.885 grad(E)=27.671 E(BOND)=1641.879 E(ANGL)=1277.657 | | E(DIHE)=2265.841 E(IMPR)=283.817 E(VDW )=630.413 E(ELEC)=-17359.332 | | E(HARM)=0.000 E(CDIH)=8.863 E(NCS )=0.000 E(NOE )=28.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6557.818 E(kin)=4653.908 temperature=325.271 | | Etotal =-11211.726 grad(E)=27.583 E(BOND)=1627.884 E(ANGL)=1269.232 | | E(DIHE)=2266.366 E(IMPR)=288.876 E(VDW )=597.889 E(ELEC)=-17303.358 | | E(HARM)=0.000 E(CDIH)=8.314 E(NCS )=0.000 E(NOE )=33.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.827 E(kin)=27.248 temperature=1.904 | | Etotal =39.568 grad(E)=0.231 E(BOND)=23.600 E(ANGL)=24.795 | | E(DIHE)=6.331 E(IMPR)=8.928 E(VDW )=23.277 E(ELEC)=50.792 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=4.075 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6372.894 E(kin)=4674.706 temperature=326.725 | | Etotal =-11047.600 grad(E)=27.819 E(BOND)=1637.451 E(ANGL)=1295.123 | | E(DIHE)=2276.100 E(IMPR)=300.758 E(VDW )=527.255 E(ELEC)=-17126.499 | | E(HARM)=0.000 E(CDIH)=8.662 E(NCS )=0.000 E(NOE )=33.550 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.419 E(kin)=40.907 temperature=2.859 | | Etotal =169.283 grad(E)=0.329 E(BOND)=27.523 E(ANGL)=41.320 | | E(DIHE)=9.979 E(IMPR)=26.300 E(VDW )=52.044 E(ELEC)=141.480 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=4.642 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 95 atoms have been selected out of 4800 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 velocity [A/ps] : -0.01409 0.01139 0.00585 ang. mom. [amu A/ps] : 180604.43319 22472.56584 -10390.47702 kin. ener. [Kcal/mol] : 0.10397 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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)=-6751.478 E(kin)=4351.884 temperature=304.162 | | Etotal =-11103.362 grad(E)=27.837 E(BOND)=1612.378 E(ANGL)=1314.804 | | E(DIHE)=2265.841 E(IMPR)=394.694 E(VDW )=630.413 E(ELEC)=-17359.332 | | E(HARM)=0.000 E(CDIH)=8.863 E(NCS )=0.000 E(NOE )=28.976 | | 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 585630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7203.780 E(kin)=4283.592 temperature=299.389 | | Etotal =-11487.372 grad(E)=27.107 E(BOND)=1550.388 E(ANGL)=1219.734 | | E(DIHE)=2268.050 E(IMPR)=279.812 E(VDW )=503.152 E(ELEC)=-17349.801 | | E(HARM)=0.000 E(CDIH)=9.774 E(NCS )=0.000 E(NOE )=31.519 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7042.555 E(kin)=4346.584 temperature=303.792 | | Etotal =-11389.139 grad(E)=27.163 E(BOND)=1566.083 E(ANGL)=1240.577 | | E(DIHE)=2263.452 E(IMPR)=299.361 E(VDW )=555.332 E(ELEC)=-17358.714 | | E(HARM)=0.000 E(CDIH)=10.518 E(NCS )=0.000 E(NOE )=34.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.272 E(kin)=40.151 temperature=2.806 | | Etotal =105.323 grad(E)=0.337 E(BOND)=28.506 E(ANGL)=36.906 | | E(DIHE)=3.884 E(IMPR)=21.584 E(VDW )=35.447 E(ELEC)=18.193 | | E(HARM)=0.000 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=6.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7302.792 E(kin)=4314.397 temperature=301.542 | | Etotal =-11617.189 grad(E)=26.628 E(BOND)=1556.590 E(ANGL)=1217.978 | | E(DIHE)=2283.423 E(IMPR)=258.170 E(VDW )=605.059 E(ELEC)=-17561.985 | | E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=20.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7279.261 E(kin)=4304.961 temperature=300.883 | | Etotal =-11584.223 grad(E)=26.791 E(BOND)=1536.733 E(ANGL)=1197.436 | | E(DIHE)=2276.238 E(IMPR)=275.344 E(VDW )=545.464 E(ELEC)=-17457.142 | | E(HARM)=0.000 E(CDIH)=9.708 E(NCS )=0.000 E(NOE )=31.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.086 E(kin)=35.534 temperature=2.484 | | Etotal =53.062 grad(E)=0.311 E(BOND)=24.668 E(ANGL)=24.185 | | E(DIHE)=6.547 E(IMPR)=13.112 E(VDW )=28.088 E(ELEC)=54.701 | | E(HARM)=0.000 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=4.518 | | 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)=-7160.908 E(kin)=4325.773 temperature=302.337 | | Etotal =-11486.681 grad(E)=26.977 E(BOND)=1551.408 E(ANGL)=1219.007 | | E(DIHE)=2269.845 E(IMPR)=287.353 E(VDW )=550.398 E(ELEC)=-17407.928 | | E(HARM)=0.000 E(CDIH)=10.113 E(NCS )=0.000 E(NOE )=33.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.782 E(kin)=43.249 temperature=3.023 | | Etotal =128.330 grad(E)=0.374 E(BOND)=30.429 E(ANGL)=37.931 | | E(DIHE)=8.357 E(IMPR)=21.520 E(VDW )=32.358 E(ELEC)=63.903 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=5.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7354.590 E(kin)=4380.917 temperature=306.191 | | Etotal =-11735.507 grad(E)=26.240 E(BOND)=1536.170 E(ANGL)=1172.284 | | E(DIHE)=2266.849 E(IMPR)=264.760 E(VDW )=647.443 E(ELEC)=-17665.034 | | E(HARM)=0.000 E(CDIH)=10.150 E(NCS )=0.000 E(NOE )=31.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7304.097 E(kin)=4300.003 temperature=300.536 | | Etotal =-11604.100 grad(E)=26.754 E(BOND)=1539.254 E(ANGL)=1223.409 | | E(DIHE)=2275.915 E(IMPR)=280.975 E(VDW )=654.255 E(ELEC)=-17618.892 | | E(HARM)=0.000 E(CDIH)=8.653 E(NCS )=0.000 E(NOE )=32.332 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.274 E(kin)=41.531 temperature=2.903 | | Etotal =50.196 grad(E)=0.403 E(BOND)=21.899 E(ANGL)=28.956 | | E(DIHE)=6.123 E(IMPR)=11.856 E(VDW )=28.929 E(ELEC)=22.728 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=4.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7208.638 E(kin)=4317.183 temperature=301.737 | | Etotal =-11525.820 grad(E)=26.903 E(BOND)=1547.356 E(ANGL)=1220.474 | | E(DIHE)=2271.869 E(IMPR)=285.227 E(VDW )=585.017 E(ELEC)=-17478.250 | | E(HARM)=0.000 E(CDIH)=9.626 E(NCS )=0.000 E(NOE )=32.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.036 E(kin)=44.379 temperature=3.102 | | Etotal =121.995 grad(E)=0.398 E(BOND)=28.460 E(ANGL)=35.256 | | E(DIHE)=8.200 E(IMPR)=19.095 E(VDW )=58.086 E(ELEC)=113.070 | | E(HARM)=0.000 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=5.373 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7413.993 E(kin)=4345.901 temperature=303.744 | | Etotal =-11759.894 grad(E)=26.139 E(BOND)=1545.041 E(ANGL)=1141.318 | | E(DIHE)=2253.727 E(IMPR)=263.064 E(VDW )=734.215 E(ELEC)=-17740.480 | | E(HARM)=0.000 E(CDIH)=13.667 E(NCS )=0.000 E(NOE )=29.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7393.640 E(kin)=4298.559 temperature=300.435 | | Etotal =-11692.199 grad(E)=26.666 E(BOND)=1534.766 E(ANGL)=1211.243 | | E(DIHE)=2255.505 E(IMPR)=281.665 E(VDW )=651.650 E(ELEC)=-17668.384 | | E(HARM)=0.000 E(CDIH)=9.728 E(NCS )=0.000 E(NOE )=31.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.057 E(kin)=32.104 temperature=2.244 | | Etotal =34.250 grad(E)=0.342 E(BOND)=33.726 E(ANGL)=28.010 | | E(DIHE)=6.010 E(IMPR)=13.668 E(VDW )=28.106 E(ELEC)=35.701 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=2.731 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7254.888 E(kin)=4312.527 temperature=301.411 | | Etotal =-11567.415 grad(E)=26.843 E(BOND)=1544.209 E(ANGL)=1218.166 | | E(DIHE)=2267.778 E(IMPR)=284.336 E(VDW )=601.675 E(ELEC)=-17525.783 | | E(HARM)=0.000 E(CDIH)=9.652 E(NCS )=0.000 E(NOE )=32.552 | | 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)=147.686 E(kin)=42.425 temperature=2.965 | | Etotal =129.018 grad(E)=0.398 E(BOND)=30.357 E(ANGL)=33.828 | | E(DIHE)=10.472 E(IMPR)=17.960 E(VDW )=59.669 E(ELEC)=129.173 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=4.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 95 atoms have been selected out of 4800 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 velocity [A/ps] : -0.00292 0.04785 0.04496 ang. mom. [amu A/ps] :-294155.40044-217647.54401 -33379.67460 kin. ener. [Kcal/mol] : 1.23897 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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)=-7709.821 E(kin)=3954.949 temperature=276.420 | | Etotal =-11664.770 grad(E)=26.418 E(BOND)=1519.932 E(ANGL)=1178.517 | | E(DIHE)=2253.727 E(IMPR)=346.098 E(VDW )=734.215 E(ELEC)=-17740.480 | | E(HARM)=0.000 E(CDIH)=13.667 E(NCS )=0.000 E(NOE )=29.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8048.049 E(kin)=3969.478 temperature=277.435 | | Etotal =-12017.527 grad(E)=25.742 E(BOND)=1475.585 E(ANGL)=1124.166 | | E(DIHE)=2260.003 E(IMPR)=261.727 E(VDW )=594.827 E(ELEC)=-17769.074 | | E(HARM)=0.000 E(CDIH)=10.742 E(NCS )=0.000 E(NOE )=24.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7921.281 E(kin)=3976.773 temperature=277.945 | | Etotal =-11898.054 grad(E)=26.027 E(BOND)=1482.255 E(ANGL)=1160.976 | | E(DIHE)=2242.276 E(IMPR)=284.317 E(VDW )=639.407 E(ELEC)=-17747.961 | | E(HARM)=0.000 E(CDIH)=9.602 E(NCS )=0.000 E(NOE )=31.075 | | 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)=93.330 E(kin)=39.211 temperature=2.741 | | Etotal =79.483 grad(E)=0.269 E(BOND)=32.584 E(ANGL)=32.261 | | E(DIHE)=7.475 E(IMPR)=15.305 E(VDW )=42.913 E(ELEC)=35.392 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=3.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8101.523 E(kin)=3968.268 temperature=277.350 | | Etotal =-12069.792 grad(E)=25.805 E(BOND)=1484.163 E(ANGL)=1118.959 | | E(DIHE)=2271.312 E(IMPR)=245.955 E(VDW )=687.664 E(ELEC)=-17912.875 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=29.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8078.772 E(kin)=3941.342 temperature=275.469 | | Etotal =-12020.113 grad(E)=25.805 E(BOND)=1467.206 E(ANGL)=1136.743 | | E(DIHE)=2270.291 E(IMPR)=263.895 E(VDW )=669.402 E(ELEC)=-17866.562 | | E(HARM)=0.000 E(CDIH)=7.256 E(NCS )=0.000 E(NOE )=31.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.672 E(kin)=24.061 temperature=1.682 | | Etotal =29.247 grad(E)=0.118 E(BOND)=23.012 E(ANGL)=20.538 | | E(DIHE)=4.597 E(IMPR)=14.017 E(VDW )=38.327 E(ELEC)=56.589 | | E(HARM)=0.000 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=3.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8000.026 E(kin)=3959.057 temperature=276.707 | | Etotal =-11959.083 grad(E)=25.916 E(BOND)=1474.730 E(ANGL)=1148.860 | | E(DIHE)=2256.284 E(IMPR)=274.106 E(VDW )=654.404 E(ELEC)=-17807.262 | | E(HARM)=0.000 E(CDIH)=8.429 E(NCS )=0.000 E(NOE )=31.365 | | 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 100 steps ----------------------- | E(kin)+E(total)=103.588 E(kin)=37.041 temperature=2.589 | | Etotal =85.505 grad(E)=0.236 E(BOND)=29.193 E(ANGL)=29.633 | | E(DIHE)=15.321 E(IMPR)=17.878 E(VDW )=43.361 E(ELEC)=75.789 | | E(HARM)=0.000 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=3.177 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8213.088 E(kin)=3952.791 temperature=276.269 | | Etotal =-12165.880 grad(E)=25.571 E(BOND)=1460.183 E(ANGL)=1101.254 | | E(DIHE)=2262.835 E(IMPR)=250.777 E(VDW )=681.883 E(ELEC)=-17964.851 | | E(HARM)=0.000 E(CDIH)=11.098 E(NCS )=0.000 E(NOE )=30.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8169.713 E(kin)=3947.646 temperature=275.909 | | Etotal =-12117.359 grad(E)=25.678 E(BOND)=1458.978 E(ANGL)=1102.948 | | E(DIHE)=2267.887 E(IMPR)=266.969 E(VDW )=654.649 E(ELEC)=-17906.140 | | E(HARM)=0.000 E(CDIH)=8.635 E(NCS )=0.000 E(NOE )=28.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.653 E(kin)=26.845 temperature=1.876 | | Etotal =39.429 grad(E)=0.119 E(BOND)=32.677 E(ANGL)=14.589 | | E(DIHE)=6.538 E(IMPR)=8.650 E(VDW )=17.462 E(ELEC)=33.089 | | E(HARM)=0.000 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=2.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8056.589 E(kin)=3955.253 temperature=276.441 | | Etotal =-12011.842 grad(E)=25.836 E(BOND)=1469.480 E(ANGL)=1133.556 | | E(DIHE)=2260.151 E(IMPR)=271.727 E(VDW )=654.486 E(ELEC)=-17840.221 | | E(HARM)=0.000 E(CDIH)=8.498 E(NCS )=0.000 E(NOE )=30.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.121 E(kin)=34.407 temperature=2.405 | | Etotal =104.686 grad(E)=0.233 E(BOND)=31.293 E(ANGL)=33.538 | | E(DIHE)=14.165 E(IMPR)=15.790 E(VDW )=36.812 E(ELEC)=79.793 | | E(HARM)=0.000 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=3.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8367.039 E(kin)=3950.513 temperature=276.110 | | Etotal =-12317.552 grad(E)=25.486 E(BOND)=1447.050 E(ANGL)=1109.094 | | E(DIHE)=2261.851 E(IMPR)=239.750 E(VDW )=740.366 E(ELEC)=-18154.988 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=33.370 | | 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)=-8278.711 E(kin)=3953.951 temperature=276.350 | | Etotal =-12232.662 grad(E)=25.546 E(BOND)=1453.752 E(ANGL)=1109.617 | | E(DIHE)=2259.801 E(IMPR)=260.785 E(VDW )=731.969 E(ELEC)=-18086.348 | | E(HARM)=0.000 E(CDIH)=8.127 E(NCS )=0.000 E(NOE )=29.635 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.897 E(kin)=20.237 temperature=1.414 | | Etotal =46.804 grad(E)=0.135 E(BOND)=30.447 E(ANGL)=19.933 | | E(DIHE)=3.626 E(IMPR)=7.389 E(VDW )=49.841 E(ELEC)=78.007 | | E(HARM)=0.000 E(CDIH)=2.260 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8112.119 E(kin)=3954.928 temperature=276.418 | | Etotal =-12067.047 grad(E)=25.764 E(BOND)=1465.548 E(ANGL)=1127.571 | | E(DIHE)=2260.064 E(IMPR)=268.991 E(VDW )=673.857 E(ELEC)=-17901.753 | | E(HARM)=0.000 E(CDIH)=8.405 E(NCS )=0.000 E(NOE )=30.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.618 E(kin)=31.474 temperature=2.200 | | Etotal =133.828 grad(E)=0.248 E(BOND)=31.821 E(ANGL)=32.409 | | E(DIHE)=12.401 E(IMPR)=14.936 E(VDW )=52.564 E(ELEC)=132.872 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=3.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 95 atoms have been selected out of 4800 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 velocity [A/ps] : 0.01898 -0.01013 -0.01821 ang. mom. [amu A/ps] : 18213.14829 -66497.79972 234692.59004 kin. ener. [Kcal/mol] : 0.22783 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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)=-8674.220 E(kin)=3554.254 temperature=248.414 | | Etotal =-12228.474 grad(E)=25.897 E(BOND)=1425.257 E(ANGL)=1144.273 | | E(DIHE)=2261.851 E(IMPR)=315.443 E(VDW )=740.366 E(ELEC)=-18154.988 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=33.370 | | 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 599144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8981.743 E(kin)=3608.495 temperature=252.205 | | Etotal =-12590.238 grad(E)=24.874 E(BOND)=1391.748 E(ANGL)=1009.987 | | E(DIHE)=2263.980 E(IMPR)=251.559 E(VDW )=736.360 E(ELEC)=-18280.285 | | E(HARM)=0.000 E(CDIH)=9.324 E(NCS )=0.000 E(NOE )=27.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8843.497 E(kin)=3615.259 temperature=252.678 | | Etotal =-12458.755 grad(E)=25.393 E(BOND)=1410.416 E(ANGL)=1066.738 | | E(DIHE)=2259.142 E(IMPR)=254.811 E(VDW )=736.793 E(ELEC)=-18223.128 | | E(HARM)=0.000 E(CDIH)=7.872 E(NCS )=0.000 E(NOE )=28.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.605 E(kin)=27.255 temperature=1.905 | | Etotal =93.766 grad(E)=0.326 E(BOND)=32.797 E(ANGL)=27.150 | | E(DIHE)=5.490 E(IMPR)=16.356 E(VDW )=10.607 E(ELEC)=63.834 | | E(HARM)=0.000 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=3.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9079.280 E(kin)=3635.339 temperature=254.081 | | Etotal =-12714.619 grad(E)=24.791 E(BOND)=1345.014 E(ANGL)=1028.045 | | E(DIHE)=2254.598 E(IMPR)=241.764 E(VDW )=814.092 E(ELEC)=-18434.025 | | E(HARM)=0.000 E(CDIH)=8.058 E(NCS )=0.000 E(NOE )=27.835 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9017.003 E(kin)=3589.653 temperature=250.888 | | Etotal =-12606.656 grad(E)=25.093 E(BOND)=1397.761 E(ANGL)=1043.401 | | E(DIHE)=2265.516 E(IMPR)=246.795 E(VDW )=759.619 E(ELEC)=-18358.211 | | E(HARM)=0.000 E(CDIH)=8.772 E(NCS )=0.000 E(NOE )=29.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.124 E(kin)=25.675 temperature=1.794 | | Etotal =40.909 grad(E)=0.201 E(BOND)=29.249 E(ANGL)=19.062 | | E(DIHE)=5.307 E(IMPR)=8.033 E(VDW )=30.385 E(ELEC)=68.201 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=5.681 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8930.250 E(kin)=3602.456 temperature=251.783 | | Etotal =-12532.705 grad(E)=25.243 E(BOND)=1404.088 E(ANGL)=1055.070 | | E(DIHE)=2262.329 E(IMPR)=250.803 E(VDW )=748.206 E(ELEC)=-18290.669 | | E(HARM)=0.000 E(CDIH)=8.322 E(NCS )=0.000 E(NOE )=29.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.822 E(kin)=29.410 temperature=2.056 | | Etotal =103.448 grad(E)=0.310 E(BOND)=31.711 E(ANGL)=26.199 | | E(DIHE)=6.269 E(IMPR)=13.494 E(VDW )=25.459 E(ELEC)=94.472 | | E(HARM)=0.000 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=4.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9134.404 E(kin)=3651.063 temperature=255.180 | | Etotal =-12785.467 grad(E)=24.719 E(BOND)=1345.059 E(ANGL)=1019.059 | | E(DIHE)=2244.232 E(IMPR)=227.161 E(VDW )=781.025 E(ELEC)=-18436.840 | | E(HARM)=0.000 E(CDIH)=6.824 E(NCS )=0.000 E(NOE )=28.014 | | 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)=-9126.670 E(kin)=3584.581 temperature=250.534 | | Etotal =-12711.251 grad(E)=24.893 E(BOND)=1383.139 E(ANGL)=1022.595 | | E(DIHE)=2252.282 E(IMPR)=253.833 E(VDW )=808.801 E(ELEC)=-18467.113 | | E(HARM)=0.000 E(CDIH)=7.193 E(NCS )=0.000 E(NOE )=28.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.059 E(kin)=24.189 temperature=1.691 | | Etotal =22.260 grad(E)=0.144 E(BOND)=27.118 E(ANGL)=15.552 | | E(DIHE)=4.600 E(IMPR)=11.442 E(VDW )=10.898 E(ELEC)=28.071 | | E(HARM)=0.000 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=3.112 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8995.723 E(kin)=3596.497 temperature=251.367 | | Etotal =-12592.221 grad(E)=25.126 E(BOND)=1397.105 E(ANGL)=1044.245 | | E(DIHE)=2258.980 E(IMPR)=251.813 E(VDW )=768.404 E(ELEC)=-18349.484 | | E(HARM)=0.000 E(CDIH)=7.946 E(NCS )=0.000 E(NOE )=28.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.829 E(kin)=29.029 temperature=2.029 | | Etotal =119.931 grad(E)=0.313 E(BOND)=31.829 E(ANGL)=27.795 | | E(DIHE)=7.463 E(IMPR)=12.926 E(VDW )=35.884 E(ELEC)=114.590 | | E(HARM)=0.000 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=4.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9161.994 E(kin)=3555.492 temperature=248.501 | | Etotal =-12717.486 grad(E)=24.979 E(BOND)=1370.123 E(ANGL)=1058.676 | | E(DIHE)=2240.516 E(IMPR)=248.644 E(VDW )=863.832 E(ELEC)=-18531.306 | | E(HARM)=0.000 E(CDIH)=7.587 E(NCS )=0.000 E(NOE )=24.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9132.973 E(kin)=3578.194 temperature=250.087 | | Etotal =-12711.167 grad(E)=24.870 E(BOND)=1381.996 E(ANGL)=1032.520 | | E(DIHE)=2237.559 E(IMPR)=250.379 E(VDW )=845.424 E(ELEC)=-18497.675 | | E(HARM)=0.000 E(CDIH)=7.929 E(NCS )=0.000 E(NOE )=30.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.167 E(kin)=28.833 temperature=2.015 | | Etotal =34.987 grad(E)=0.159 E(BOND)=26.542 E(ANGL)=24.761 | | E(DIHE)=7.300 E(IMPR)=10.604 E(VDW )=36.137 E(ELEC)=53.812 | | E(HARM)=0.000 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=4.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9030.036 E(kin)=3591.922 temperature=251.047 | | Etotal =-12621.957 grad(E)=25.062 E(BOND)=1393.328 E(ANGL)=1041.313 | | E(DIHE)=2253.625 E(IMPR)=251.455 E(VDW )=787.659 E(ELEC)=-18386.531 | | E(HARM)=0.000 E(CDIH)=7.941 E(NCS )=0.000 E(NOE )=29.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.466 E(kin)=30.044 temperature=2.100 | | Etotal =117.245 grad(E)=0.304 E(BOND)=31.285 E(ANGL)=27.541 | | E(DIHE)=11.880 E(IMPR)=12.402 E(VDW )=49.035 E(ELEC)=121.201 | | E(HARM)=0.000 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=4.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 95 atoms have been selected out of 4800 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 velocity [A/ps] : 0.01896 0.00366 -0.02709 ang. mom. [amu A/ps] : -3636.12959 -90246.50594 -2425.22366 kin. ener. [Kcal/mol] : 0.31737 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9353.834 E(kin)=3272.283 temperature=228.707 | | Etotal =-12626.117 grad(E)=25.653 E(BOND)=1349.194 E(ANGL)=1093.858 | | E(DIHE)=2240.516 E(IMPR)=325.760 E(VDW )=863.832 E(ELEC)=-18531.306 | | E(HARM)=0.000 E(CDIH)=7.587 E(NCS )=0.000 E(NOE )=24.442 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9833.370 E(kin)=3259.222 temperature=227.794 | | Etotal =-13092.592 grad(E)=24.322 E(BOND)=1309.243 E(ANGL)=970.031 | | E(DIHE)=2234.768 E(IMPR)=229.590 E(VDW )=866.637 E(ELEC)=-18737.699 | | E(HARM)=0.000 E(CDIH)=8.007 E(NCS )=0.000 E(NOE )=26.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9675.456 E(kin)=3277.430 temperature=229.066 | | Etotal =-12952.886 grad(E)=24.559 E(BOND)=1343.531 E(ANGL)=966.165 | | E(DIHE)=2232.203 E(IMPR)=251.699 E(VDW )=830.798 E(ELEC)=-18613.931 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=30.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.157 E(kin)=39.179 temperature=2.738 | | Etotal =107.758 grad(E)=0.301 E(BOND)=31.750 E(ANGL)=30.072 | | E(DIHE)=7.087 E(IMPR)=14.925 E(VDW )=20.454 E(ELEC)=67.334 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=2.528 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10018.778 E(kin)=3203.103 temperature=223.871 | | Etotal =-13221.881 grad(E)=23.678 E(BOND)=1305.086 E(ANGL)=920.430 | | E(DIHE)=2259.043 E(IMPR)=218.742 E(VDW )=829.887 E(ELEC)=-18790.055 | | E(HARM)=0.000 E(CDIH)=6.342 E(NCS )=0.000 E(NOE )=28.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9947.707 E(kin)=3239.935 temperature=226.446 | | Etotal =-13187.643 grad(E)=24.032 E(BOND)=1317.808 E(ANGL)=936.036 | | E(DIHE)=2247.526 E(IMPR)=239.335 E(VDW )=827.193 E(ELEC)=-18789.783 | | E(HARM)=0.000 E(CDIH)=6.528 E(NCS )=0.000 E(NOE )=27.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.375 E(kin)=20.014 temperature=1.399 | | Etotal =51.584 grad(E)=0.184 E(BOND)=30.718 E(ANGL)=17.877 | | E(DIHE)=7.259 E(IMPR)=10.018 E(VDW )=21.454 E(ELEC)=28.005 | | E(HARM)=0.000 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=2.131 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9811.582 E(kin)=3258.683 temperature=227.756 | | Etotal =-13070.264 grad(E)=24.296 E(BOND)=1330.670 E(ANGL)=951.100 | | E(DIHE)=2239.865 E(IMPR)=245.517 E(VDW )=828.996 E(ELEC)=-18701.857 | | E(HARM)=0.000 E(CDIH)=6.253 E(NCS )=0.000 E(NOE )=29.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.200 E(kin)=36.322 temperature=2.539 | | Etotal =144.617 grad(E)=0.363 E(BOND)=33.782 E(ANGL)=28.964 | | E(DIHE)=10.496 E(IMPR)=14.134 E(VDW )=21.037 E(ELEC)=101.932 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=2.765 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10026.657 E(kin)=3220.611 temperature=225.095 | | Etotal =-13247.268 grad(E)=23.850 E(BOND)=1327.615 E(ANGL)=908.923 | | E(DIHE)=2260.116 E(IMPR)=222.136 E(VDW )=815.494 E(ELEC)=-18815.366 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9991.310 E(kin)=3220.783 temperature=225.107 | | Etotal =-13212.093 grad(E)=23.926 E(BOND)=1313.347 E(ANGL)=924.706 | | E(DIHE)=2257.541 E(IMPR)=228.550 E(VDW )=812.916 E(ELEC)=-18787.287 | | E(HARM)=0.000 E(CDIH)=7.237 E(NCS )=0.000 E(NOE )=30.896 | | 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)=15.654 E(kin)=21.323 temperature=1.490 | | Etotal =26.865 grad(E)=0.189 E(BOND)=27.620 E(ANGL)=19.346 | | E(DIHE)=4.788 E(IMPR)=8.853 E(VDW )=16.581 E(ELEC)=26.050 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=2.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9871.491 E(kin)=3246.049 temperature=226.873 | | Etotal =-13117.541 grad(E)=24.173 E(BOND)=1324.896 E(ANGL)=942.302 | | E(DIHE)=2245.757 E(IMPR)=239.861 E(VDW )=823.636 E(ELEC)=-18730.334 | | E(HARM)=0.000 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=29.760 | | 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)=165.102 E(kin)=36.746 temperature=2.568 | | Etotal =136.577 grad(E)=0.361 E(BOND)=32.891 E(ANGL)=28.963 | | E(DIHE)=12.269 E(IMPR)=14.942 E(VDW )=21.075 E(ELEC)=93.674 | | E(HARM)=0.000 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=2.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10063.876 E(kin)=3231.992 temperature=225.891 | | Etotal =-13295.868 grad(E)=23.921 E(BOND)=1311.861 E(ANGL)=940.859 | | E(DIHE)=2248.350 E(IMPR)=238.423 E(VDW )=870.398 E(ELEC)=-18941.704 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=30.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10063.553 E(kin)=3224.883 temperature=225.394 | | Etotal =-13288.437 grad(E)=23.753 E(BOND)=1303.409 E(ANGL)=918.962 | | E(DIHE)=2254.056 E(IMPR)=229.959 E(VDW )=876.488 E(ELEC)=-18904.768 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=28.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.926 E(kin)=22.859 temperature=1.598 | | Etotal =23.556 grad(E)=0.200 E(BOND)=18.074 E(ANGL)=17.686 | | E(DIHE)=6.255 E(IMPR)=8.161 E(VDW )=19.216 E(ELEC)=29.580 | | E(HARM)=0.000 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=2.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9919.507 E(kin)=3240.758 temperature=226.503 | | Etotal =-13160.265 grad(E)=24.068 E(BOND)=1319.524 E(ANGL)=936.467 | | E(DIHE)=2247.832 E(IMPR)=237.386 E(VDW )=836.849 E(ELEC)=-18773.942 | | E(HARM)=0.000 E(CDIH)=6.227 E(NCS )=0.000 E(NOE )=29.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.627 E(kin)=35.033 temperature=2.449 | | Etotal =140.017 grad(E)=0.375 E(BOND)=31.298 E(ANGL)=28.451 | | E(DIHE)=11.644 E(IMPR)=14.230 E(VDW )=30.809 E(ELEC)=111.826 | | E(HARM)=0.000 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=2.968 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 95 atoms have been selected out of 4800 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 velocity [A/ps] : -0.01175 0.00936 0.01775 ang. mom. [amu A/ps] : -15267.23594 -20751.68204 -93406.03041 kin. ener. [Kcal/mol] : 0.15504 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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)=-10419.323 E(kin)=2849.131 temperature=199.132 | | Etotal =-13268.454 grad(E)=24.059 E(BOND)=1291.184 E(ANGL)=972.599 | | E(DIHE)=2248.350 E(IMPR)=254.776 E(VDW )=870.398 E(ELEC)=-18941.704 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=30.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10758.150 E(kin)=2883.703 temperature=201.548 | | Etotal =-13641.853 grad(E)=22.930 E(BOND)=1249.752 E(ANGL)=860.167 | | E(DIHE)=2252.491 E(IMPR)=203.694 E(VDW )=919.237 E(ELEC)=-19160.399 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=28.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10642.735 E(kin)=2903.480 temperature=202.930 | | Etotal =-13546.215 grad(E)=23.152 E(BOND)=1247.504 E(ANGL)=876.350 | | E(DIHE)=2248.667 E(IMPR)=214.368 E(VDW )=893.114 E(ELEC)=-19061.466 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=30.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.312 E(kin)=32.771 temperature=2.290 | | Etotal =90.023 grad(E)=0.287 E(BOND)=20.355 E(ANGL)=25.811 | | E(DIHE)=4.523 E(IMPR)=12.861 E(VDW )=26.787 E(ELEC)=81.029 | | E(HARM)=0.000 E(CDIH)=1.125 E(NCS )=0.000 E(NOE )=1.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10845.245 E(kin)=2842.742 temperature=198.685 | | Etotal =-13687.987 grad(E)=22.701 E(BOND)=1257.992 E(ANGL)=829.312 | | E(DIHE)=2251.297 E(IMPR)=203.625 E(VDW )=935.114 E(ELEC)=-19199.347 | | E(HARM)=0.000 E(CDIH)=8.011 E(NCS )=0.000 E(NOE )=26.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10815.714 E(kin)=2870.766 temperature=200.644 | | Etotal =-13686.480 grad(E)=22.820 E(BOND)=1224.556 E(ANGL)=845.457 | | E(DIHE)=2254.129 E(IMPR)=212.297 E(VDW )=948.522 E(ELEC)=-19205.627 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=29.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.960 E(kin)=17.827 temperature=1.246 | | Etotal =28.761 grad(E)=0.146 E(BOND)=20.502 E(ANGL)=17.523 | | E(DIHE)=4.566 E(IMPR)=6.204 E(VDW )=12.585 E(ELEC)=25.046 | | E(HARM)=0.000 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=2.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10729.224 E(kin)=2887.123 temperature=201.787 | | Etotal =-13616.347 grad(E)=22.986 E(BOND)=1236.030 E(ANGL)=860.903 | | E(DIHE)=2251.398 E(IMPR)=213.333 E(VDW )=920.818 E(ELEC)=-19133.546 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=29.664 | | E(COUP)=0.000 E(CARB)=0.000 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)=117.790 E(kin)=31.039 temperature=2.169 | | Etotal =96.873 grad(E)=0.282 E(BOND)=23.431 E(ANGL)=26.930 | | E(DIHE)=5.302 E(IMPR)=10.150 E(VDW )=34.720 E(ELEC)=93.767 | | E(HARM)=0.000 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=2.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10933.188 E(kin)=2872.532 temperature=200.767 | | Etotal =-13805.720 grad(E)=22.583 E(BOND)=1187.406 E(ANGL)=845.284 | | E(DIHE)=2250.309 E(IMPR)=207.866 E(VDW )=1016.879 E(ELEC)=-19343.274 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=23.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10878.635 E(kin)=2873.400 temperature=200.828 | | Etotal =-13752.035 grad(E)=22.690 E(BOND)=1222.173 E(ANGL)=848.477 | | E(DIHE)=2253.717 E(IMPR)=218.066 E(VDW )=976.055 E(ELEC)=-19301.876 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=25.862 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.654 E(kin)=16.848 temperature=1.178 | | Etotal =40.852 grad(E)=0.135 E(BOND)=24.311 E(ANGL)=16.061 | | E(DIHE)=8.222 E(IMPR)=8.412 E(VDW )=34.669 E(ELEC)=68.554 | | E(HARM)=0.000 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=2.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10779.028 E(kin)=2882.549 temperature=201.467 | | Etotal =-13661.577 grad(E)=22.887 E(BOND)=1231.411 E(ANGL)=856.761 | | E(DIHE)=2252.171 E(IMPR)=214.910 E(VDW )=939.230 E(ELEC)=-19189.656 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=28.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.972 E(kin)=27.906 temperature=1.950 | | Etotal =104.422 grad(E)=0.280 E(BOND)=24.610 E(ANGL)=24.572 | | E(DIHE)=6.517 E(IMPR)=9.861 E(VDW )=43.386 E(ELEC)=117.152 | | E(HARM)=0.000 E(CDIH)=1.443 E(NCS )=0.000 E(NOE )=3.046 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10912.135 E(kin)=2863.700 temperature=200.150 | | Etotal =-13775.835 grad(E)=22.681 E(BOND)=1202.790 E(ANGL)=837.437 | | E(DIHE)=2241.454 E(IMPR)=232.505 E(VDW )=1003.236 E(ELEC)=-19327.458 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=28.967 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10928.202 E(kin)=2858.704 temperature=199.801 | | Etotal =-13786.906 grad(E)=22.627 E(BOND)=1216.679 E(ANGL)=842.180 | | E(DIHE)=2242.044 E(IMPR)=217.619 E(VDW )=1017.378 E(ELEC)=-19355.776 | | E(HARM)=0.000 E(CDIH)=7.365 E(NCS )=0.000 E(NOE )=25.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.968 E(kin)=19.307 temperature=1.349 | | Etotal =22.305 grad(E)=0.149 E(BOND)=21.751 E(ANGL)=14.848 | | E(DIHE)=4.218 E(IMPR)=11.917 E(VDW )=15.950 E(ELEC)=23.492 | | E(HARM)=0.000 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=2.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10816.321 E(kin)=2876.588 temperature=201.051 | | Etotal =-13692.909 grad(E)=22.822 E(BOND)=1227.728 E(ANGL)=853.116 | | E(DIHE)=2249.639 E(IMPR)=215.588 E(VDW )=958.767 E(ELEC)=-19231.186 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=27.698 | | 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 200 steps ----------------------- | E(kin)+E(total)=123.248 E(kin)=27.997 temperature=1.957 | | Etotal =106.054 grad(E)=0.278 E(BOND)=24.763 E(ANGL)=23.405 | | E(DIHE)=7.452 E(IMPR)=10.479 E(VDW )=51.190 E(ELEC)=124.923 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=3.105 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 95 atoms have been selected out of 4800 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 velocity [A/ps] : 0.00857 -0.00127 0.00989 ang. mom. [amu A/ps] : -81238.37698 -37517.31041 28897.86383 kin. ener. [Kcal/mol] : 0.04956 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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)=-11310.912 E(kin)=2446.235 temperature=170.972 | | Etotal =-13757.147 grad(E)=22.756 E(BOND)=1185.582 E(ANGL)=866.376 | | E(DIHE)=2241.454 E(IMPR)=239.463 E(VDW )=1003.236 E(ELEC)=-19327.458 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=28.967 | | 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 613249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11667.692 E(kin)=2534.784 temperature=177.161 | | Etotal =-14202.476 grad(E)=21.221 E(BOND)=1158.129 E(ANGL)=791.272 | | E(DIHE)=2250.649 E(IMPR)=189.967 E(VDW )=989.936 E(ELEC)=-19613.040 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=26.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11498.491 E(kin)=2548.730 temperature=178.136 | | Etotal =-14047.221 grad(E)=21.757 E(BOND)=1167.444 E(ANGL)=786.332 | | E(DIHE)=2242.884 E(IMPR)=201.488 E(VDW )=946.497 E(ELEC)=-19426.876 | | E(HARM)=0.000 E(CDIH)=7.199 E(NCS )=0.000 E(NOE )=27.811 | | 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)=115.223 E(kin)=19.573 temperature=1.368 | | Etotal =110.782 grad(E)=0.311 E(BOND)=18.388 E(ANGL)=13.770 | | E(DIHE)=4.486 E(IMPR)=10.401 E(VDW )=25.674 E(ELEC)=99.636 | | E(HARM)=0.000 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=1.558 | | 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 613070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11720.822 E(kin)=2535.191 temperature=177.190 | | Etotal =-14256.013 grad(E)=21.298 E(BOND)=1161.007 E(ANGL)=765.012 | | E(DIHE)=2240.860 E(IMPR)=186.857 E(VDW )=1049.309 E(ELEC)=-19688.050 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=24.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11686.106 E(kin)=2510.359 temperature=175.454 | | Etotal =-14196.465 grad(E)=21.381 E(BOND)=1153.732 E(ANGL)=765.937 | | E(DIHE)=2251.479 E(IMPR)=193.425 E(VDW )=1055.961 E(ELEC)=-19648.615 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=27.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.850 E(kin)=14.029 temperature=0.980 | | Etotal =22.870 grad(E)=0.121 E(BOND)=18.296 E(ANGL)=19.027 | | E(DIHE)=5.702 E(IMPR)=4.749 E(VDW )=22.523 E(ELEC)=22.924 | | E(HARM)=0.000 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=1.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11592.298 E(kin)=2529.545 temperature=176.795 | | Etotal =-14121.843 grad(E)=21.569 E(BOND)=1160.588 E(ANGL)=776.135 | | E(DIHE)=2247.182 E(IMPR)=197.456 E(VDW )=1001.229 E(ELEC)=-19537.746 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=27.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.635 E(kin)=25.652 temperature=1.793 | | Etotal =109.390 grad(E)=0.302 E(BOND)=19.582 E(ANGL)=19.489 | | E(DIHE)=6.692 E(IMPR)=9.035 E(VDW )=59.823 E(ELEC)=132.357 | | E(HARM)=0.000 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=1.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11730.148 E(kin)=2532.234 temperature=176.983 | | Etotal =-14262.381 grad(E)=21.207 E(BOND)=1123.657 E(ANGL)=760.783 | | E(DIHE)=2237.606 E(IMPR)=191.338 E(VDW )=973.705 E(ELEC)=-19578.167 | | E(HARM)=0.000 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=27.064 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11737.661 E(kin)=2504.725 temperature=175.060 | | Etotal =-14242.387 grad(E)=21.256 E(BOND)=1143.538 E(ANGL)=758.361 | | E(DIHE)=2240.998 E(IMPR)=188.712 E(VDW )=1025.352 E(ELEC)=-19633.130 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=29.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.193 E(kin)=17.971 temperature=1.256 | | Etotal =21.863 grad(E)=0.142 E(BOND)=16.348 E(ANGL)=15.036 | | E(DIHE)=4.112 E(IMPR)=7.788 E(VDW )=21.666 E(ELEC)=30.385 | | E(HARM)=0.000 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=2.004 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11640.753 E(kin)=2521.272 temperature=176.217 | | Etotal =-14162.024 grad(E)=21.465 E(BOND)=1154.905 E(ANGL)=770.210 | | E(DIHE)=2245.120 E(IMPR)=194.542 E(VDW )=1009.270 E(ELEC)=-19569.540 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=28.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.998 E(kin)=26.139 temperature=1.827 | | Etotal =106.611 grad(E)=0.299 E(BOND)=20.232 E(ANGL)=19.969 | | E(DIHE)=6.633 E(IMPR)=9.572 E(VDW )=51.688 E(ELEC)=118.358 | | E(HARM)=0.000 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=2.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11767.034 E(kin)=2499.368 temperature=174.686 | | Etotal =-14266.401 grad(E)=21.404 E(BOND)=1124.298 E(ANGL)=774.308 | | E(DIHE)=2237.081 E(IMPR)=204.283 E(VDW )=1012.923 E(ELEC)=-19656.102 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=32.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11729.912 E(kin)=2508.109 temperature=175.297 | | Etotal =-14238.021 grad(E)=21.256 E(BOND)=1144.815 E(ANGL)=771.586 | | E(DIHE)=2239.734 E(IMPR)=196.547 E(VDW )=998.661 E(ELEC)=-19621.393 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=27.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.962 E(kin)=20.791 temperature=1.453 | | Etotal =28.935 grad(E)=0.228 E(BOND)=13.279 E(ANGL)=18.038 | | E(DIHE)=2.382 E(IMPR)=6.781 E(VDW )=29.936 E(ELEC)=49.634 | | E(HARM)=0.000 E(CDIH)=1.392 E(NCS )=0.000 E(NOE )=2.225 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11663.043 E(kin)=2517.981 temperature=175.987 | | Etotal =-14181.024 grad(E)=21.412 E(BOND)=1152.382 E(ANGL)=770.554 | | E(DIHE)=2243.774 E(IMPR)=195.043 E(VDW )=1006.618 E(ELEC)=-19582.504 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=27.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.617 E(kin)=25.553 temperature=1.786 | | Etotal =99.079 grad(E)=0.297 E(BOND)=19.240 E(ANGL)=19.513 | | E(DIHE)=6.313 E(IMPR)=8.998 E(VDW )=47.422 E(ELEC)=107.826 | | E(HARM)=0.000 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=2.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 95 atoms have been selected out of 4800 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 velocity [A/ps] : -0.00126 0.00832 0.00524 ang. mom. [amu A/ps] : -68421.55134 59083.90008 62725.48769 kin. ener. [Kcal/mol] : 0.02818 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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)=-12085.733 E(kin)=2154.555 temperature=150.586 | | Etotal =-14240.288 grad(E)=21.562 E(BOND)=1115.282 E(ANGL)=801.521 | | E(DIHE)=2237.081 E(IMPR)=212.200 E(VDW )=1012.923 E(ELEC)=-19656.102 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=32.401 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12470.649 E(kin)=2174.478 temperature=151.979 | | Etotal =-14645.127 grad(E)=20.094 E(BOND)=1055.510 E(ANGL)=679.555 | | E(DIHE)=2237.118 E(IMPR)=179.124 E(VDW )=1029.359 E(ELEC)=-19857.573 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=29.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12332.000 E(kin)=2193.728 temperature=153.324 | | Etotal =-14525.728 grad(E)=20.322 E(BOND)=1080.142 E(ANGL)=708.471 | | E(DIHE)=2241.081 E(IMPR)=183.246 E(VDW )=1020.738 E(ELEC)=-19793.793 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=29.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.020 E(kin)=34.063 temperature=2.381 | | Etotal =95.637 grad(E)=0.459 E(BOND)=22.376 E(ANGL)=27.926 | | E(DIHE)=3.224 E(IMPR)=8.847 E(VDW )=7.844 E(ELEC)=57.751 | | E(HARM)=0.000 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=3.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12560.803 E(kin)=2161.122 temperature=151.045 | | Etotal =-14721.925 grad(E)=19.579 E(BOND)=1076.820 E(ANGL)=683.469 | | E(DIHE)=2250.595 E(IMPR)=157.916 E(VDW )=1183.304 E(ELEC)=-20104.965 | | E(HARM)=0.000 E(CDIH)=7.710 E(NCS )=0.000 E(NOE )=23.225 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12527.341 E(kin)=2156.082 temperature=150.693 | | Etotal =-14683.423 grad(E)=19.904 E(BOND)=1062.906 E(ANGL)=678.973 | | E(DIHE)=2245.028 E(IMPR)=174.709 E(VDW )=1094.129 E(ELEC)=-19970.778 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=26.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.239 E(kin)=20.120 temperature=1.406 | | Etotal =30.316 grad(E)=0.326 E(BOND)=19.867 E(ANGL)=15.750 | | E(DIHE)=4.613 E(IMPR)=6.442 E(VDW )=55.317 E(ELEC)=81.445 | | E(HARM)=0.000 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=3.516 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12429.670 E(kin)=2174.905 temperature=152.009 | | Etotal =-14604.575 grad(E)=20.113 E(BOND)=1071.524 E(ANGL)=693.722 | | E(DIHE)=2243.055 E(IMPR)=178.978 E(VDW )=1057.434 E(ELEC)=-19882.286 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=28.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.900 E(kin)=33.717 temperature=2.357 | | Etotal =106.065 grad(E)=0.450 E(BOND)=22.846 E(ANGL)=27.046 | | E(DIHE)=4.442 E(IMPR)=8.837 E(VDW )=53.919 E(ELEC)=113.204 | | E(HARM)=0.000 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=3.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12573.367 E(kin)=2141.379 temperature=149.665 | | Etotal =-14714.746 grad(E)=19.745 E(BOND)=1065.721 E(ANGL)=702.203 | | E(DIHE)=2238.276 E(IMPR)=178.858 E(VDW )=1123.104 E(ELEC)=-20053.526 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=26.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12572.239 E(kin)=2147.468 temperature=150.091 | | Etotal =-14719.707 grad(E)=19.798 E(BOND)=1062.036 E(ANGL)=680.760 | | E(DIHE)=2246.878 E(IMPR)=173.996 E(VDW )=1154.202 E(ELEC)=-20070.567 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=27.888 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.575 E(kin)=16.859 temperature=1.178 | | Etotal =21.879 grad(E)=0.198 E(BOND)=19.614 E(ANGL)=16.261 | | E(DIHE)=6.616 E(IMPR)=5.566 E(VDW )=23.538 E(ELEC)=27.831 | | E(HARM)=0.000 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=1.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12477.193 E(kin)=2165.760 temperature=151.369 | | Etotal =-14642.953 grad(E)=20.008 E(BOND)=1068.361 E(ANGL)=689.402 | | E(DIHE)=2244.329 E(IMPR)=177.317 E(VDW )=1089.690 E(ELEC)=-19945.046 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=28.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.512 E(kin)=31.936 temperature=2.232 | | Etotal =102.981 grad(E)=0.412 E(BOND)=22.276 E(ANGL)=24.762 | | E(DIHE)=5.567 E(IMPR)=8.241 E(VDW )=64.837 E(ELEC)=129.149 | | E(HARM)=0.000 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=3.180 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12559.988 E(kin)=2171.741 temperature=151.787 | | Etotal =-14731.729 grad(E)=19.515 E(BOND)=1056.941 E(ANGL)=681.985 | | E(DIHE)=2235.751 E(IMPR)=190.869 E(VDW )=1165.028 E(ELEC)=-20090.946 | | E(HARM)=0.000 E(CDIH)=6.752 E(NCS )=0.000 E(NOE )=21.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12548.516 E(kin)=2145.075 temperature=149.924 | | Etotal =-14693.591 grad(E)=19.829 E(BOND)=1060.935 E(ANGL)=683.323 | | E(DIHE)=2234.531 E(IMPR)=182.324 E(VDW )=1121.018 E(ELEC)=-20009.125 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=27.406 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.721 E(kin)=13.201 temperature=0.923 | | Etotal =13.508 grad(E)=0.154 E(BOND)=17.211 E(ANGL)=13.976 | | E(DIHE)=3.635 E(IMPR)=9.191 E(VDW )=15.666 E(ELEC)=33.274 | | E(HARM)=0.000 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=4.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12495.024 E(kin)=2160.589 temperature=151.008 | | Etotal =-14655.612 grad(E)=19.963 E(BOND)=1066.505 E(ANGL)=687.882 | | E(DIHE)=2241.879 E(IMPR)=178.569 E(VDW )=1097.522 E(ELEC)=-19961.066 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=27.902 | | 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 200 steps ----------------------- | E(kin)+E(total)=112.251 E(kin)=29.812 temperature=2.084 | | Etotal =92.088 grad(E)=0.373 E(BOND)=21.367 E(ANGL)=22.707 | | E(DIHE)=6.675 E(IMPR)=8.761 E(VDW )=58.294 E(ELEC)=116.431 | | E(HARM)=0.000 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=3.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 95 atoms have been selected out of 4800 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 velocity [A/ps] : 0.02064 -0.00858 0.02047 ang. mom. [amu A/ps] : -43948.94183 -47884.92723 16581.56241 kin. ener. [Kcal/mol] : 0.26344 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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)=-12860.845 E(kin)=1841.612 temperature=128.714 | | Etotal =-14702.457 grad(E)=19.701 E(BOND)=1056.941 E(ANGL)=707.267 | | E(DIHE)=2235.751 E(IMPR)=194.859 E(VDW )=1165.028 E(ELEC)=-20090.946 | | E(HARM)=0.000 E(CDIH)=6.752 E(NCS )=0.000 E(NOE )=21.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13259.692 E(kin)=1803.349 temperature=126.040 | | Etotal =-15063.041 grad(E)=18.327 E(BOND)=997.603 E(ANGL)=594.922 | | E(DIHE)=2235.194 E(IMPR)=172.551 E(VDW )=1180.392 E(ELEC)=-20279.370 | | E(HARM)=0.000 E(CDIH)=7.336 E(NCS )=0.000 E(NOE )=28.330 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13121.130 E(kin)=1836.135 temperature=128.331 | | Etotal =-14957.266 grad(E)=18.531 E(BOND)=1000.166 E(ANGL)=617.492 | | E(DIHE)=2231.731 E(IMPR)=169.730 E(VDW )=1149.837 E(ELEC)=-20159.380 | | E(HARM)=0.000 E(CDIH)=6.299 E(NCS )=0.000 E(NOE )=26.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.549 E(kin)=28.079 temperature=1.962 | | Etotal =93.485 grad(E)=0.334 E(BOND)=17.260 E(ANGL)=25.257 | | E(DIHE)=4.021 E(IMPR)=5.607 E(VDW )=14.400 E(ELEC)=62.675 | | E(HARM)=0.000 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=1.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13351.067 E(kin)=1787.194 temperature=124.911 | | Etotal =-15138.261 grad(E)=17.783 E(BOND)=989.468 E(ANGL)=568.097 | | E(DIHE)=2242.736 E(IMPR)=158.317 E(VDW )=1220.977 E(ELEC)=-20343.294 | | E(HARM)=0.000 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=22.275 | | 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)=-13327.202 E(kin)=1798.782 temperature=125.721 | | Etotal =-15125.984 grad(E)=18.054 E(BOND)=979.414 E(ANGL)=584.668 | | E(DIHE)=2242.551 E(IMPR)=157.257 E(VDW )=1196.854 E(ELEC)=-20318.146 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=26.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.178 E(kin)=15.892 temperature=1.111 | | Etotal =19.790 grad(E)=0.208 E(BOND)=12.808 E(ANGL)=10.558 | | E(DIHE)=4.128 E(IMPR)=7.407 E(VDW )=18.275 E(ELEC)=22.895 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=2.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13224.166 E(kin)=1817.459 temperature=127.026 | | Etotal =-15041.625 grad(E)=18.293 E(BOND)=989.790 E(ANGL)=601.080 | | E(DIHE)=2237.141 E(IMPR)=163.493 E(VDW )=1173.345 E(ELEC)=-20238.763 | | E(HARM)=0.000 E(CDIH)=5.596 E(NCS )=0.000 E(NOE )=26.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.575 E(kin)=29.484 temperature=2.061 | | Etotal =108.084 grad(E)=0.367 E(BOND)=18.402 E(ANGL)=25.378 | | E(DIHE)=6.773 E(IMPR)=9.058 E(VDW )=28.694 E(ELEC)=92.346 | | E(HARM)=0.000 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=2.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13343.889 E(kin)=1807.709 temperature=126.345 | | Etotal =-15151.598 grad(E)=17.854 E(BOND)=962.441 E(ANGL)=577.926 | | E(DIHE)=2245.128 E(IMPR)=144.017 E(VDW )=1140.157 E(ELEC)=-20255.037 | | E(HARM)=0.000 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=28.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13349.225 E(kin)=1788.236 temperature=124.984 | | Etotal =-15137.461 grad(E)=17.997 E(BOND)=970.316 E(ANGL)=583.449 | | E(DIHE)=2247.624 E(IMPR)=152.081 E(VDW )=1158.305 E(ELEC)=-20278.300 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=25.517 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.532 E(kin)=12.358 temperature=0.864 | | Etotal =13.618 grad(E)=0.205 E(BOND)=8.878 E(ANGL)=10.985 | | E(DIHE)=2.731 E(IMPR)=4.438 E(VDW )=31.908 E(ELEC)=37.850 | | E(HARM)=0.000 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=2.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13265.852 E(kin)=1807.718 temperature=126.345 | | Etotal =-15073.570 grad(E)=18.194 E(BOND)=983.299 E(ANGL)=595.203 | | E(DIHE)=2240.635 E(IMPR)=159.689 E(VDW )=1168.332 E(ELEC)=-20251.942 | | E(HARM)=0.000 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=26.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.018 E(kin)=28.639 temperature=2.002 | | Etotal =99.453 grad(E)=0.351 E(BOND)=18.339 E(ANGL)=23.209 | | E(DIHE)=7.582 E(IMPR)=9.498 E(VDW )=30.635 E(ELEC)=80.685 | | E(HARM)=0.000 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=2.294 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13375.421 E(kin)=1770.308 temperature=123.731 | | Etotal =-15145.730 grad(E)=18.229 E(BOND)=996.326 E(ANGL)=586.311 | | E(DIHE)=2244.933 E(IMPR)=166.222 E(VDW )=1189.031 E(ELEC)=-20361.255 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=27.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13371.346 E(kin)=1792.047 temperature=125.250 | | Etotal =-15163.393 grad(E)=17.954 E(BOND)=971.056 E(ANGL)=589.975 | | E(DIHE)=2247.025 E(IMPR)=159.085 E(VDW )=1167.751 E(ELEC)=-20328.381 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=25.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.146 E(kin)=13.385 temperature=0.936 | | Etotal =15.349 grad(E)=0.203 E(BOND)=13.265 E(ANGL)=12.899 | | E(DIHE)=3.320 E(IMPR)=6.846 E(VDW )=14.948 E(ELEC)=30.540 | | E(HARM)=0.000 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=2.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13292.226 E(kin)=1803.800 temperature=126.071 | | Etotal =-15096.026 grad(E)=18.134 E(BOND)=980.238 E(ANGL)=593.896 | | E(DIHE)=2242.233 E(IMPR)=159.538 E(VDW )=1168.187 E(ELEC)=-20271.052 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=26.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.872 E(kin)=26.571 temperature=1.857 | | Etotal =94.815 grad(E)=0.337 E(BOND)=18.009 E(ANGL)=21.230 | | E(DIHE)=7.316 E(IMPR)=8.913 E(VDW )=27.565 E(ELEC)=78.812 | | E(HARM)=0.000 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=2.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 95 atoms have been selected out of 4800 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 velocity [A/ps] : -0.00538 -0.01063 -0.00689 ang. mom. [amu A/ps] : -99549.55240 5774.38043 -45986.81651 kin. ener. [Kcal/mol] : 0.05435 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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)=-13693.936 E(kin)=1432.522 temperature=100.122 | | Etotal =-15126.458 grad(E)=18.347 E(BOND)=996.326 E(ANGL)=605.582 | | E(DIHE)=2244.933 E(IMPR)=166.222 E(VDW )=1189.031 E(ELEC)=-20361.255 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=27.873 | | 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 623517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14078.493 E(kin)=1451.266 temperature=101.432 | | Etotal =-15529.759 grad(E)=16.336 E(BOND)=906.333 E(ANGL)=518.032 | | E(DIHE)=2244.133 E(IMPR)=141.520 E(VDW )=1198.002 E(ELEC)=-20569.621 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=28.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13936.321 E(kin)=1477.337 temperature=103.254 | | Etotal =-15413.659 grad(E)=16.997 E(BOND)=912.691 E(ANGL)=541.104 | | E(DIHE)=2249.189 E(IMPR)=152.840 E(VDW )=1161.641 E(ELEC)=-20460.359 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=25.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.826 E(kin)=27.868 temperature=1.948 | | Etotal =101.158 grad(E)=0.378 E(BOND)=20.462 E(ANGL)=20.586 | | E(DIHE)=2.837 E(IMPR)=5.821 E(VDW )=18.160 E(ELEC)=69.041 | | E(HARM)=0.000 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=2.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14158.677 E(kin)=1446.923 temperature=101.128 | | Etotal =-15605.599 grad(E)=16.190 E(BOND)=917.379 E(ANGL)=488.727 | | E(DIHE)=2241.855 E(IMPR)=147.490 E(VDW )=1254.925 E(ELEC)=-20684.882 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=23.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14114.896 E(kin)=1440.505 temperature=100.680 | | Etotal =-15555.401 grad(E)=16.503 E(BOND)=893.970 E(ANGL)=512.019 | | E(DIHE)=2245.183 E(IMPR)=145.979 E(VDW )=1229.105 E(ELEC)=-20610.202 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=25.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.837 E(kin)=15.670 temperature=1.095 | | Etotal =30.400 grad(E)=0.237 E(BOND)=16.775 E(ANGL)=11.753 | | E(DIHE)=3.063 E(IMPR)=4.636 E(VDW )=31.233 E(ELEC)=49.344 | | E(HARM)=0.000 E(CDIH)=0.911 E(NCS )=0.000 E(NOE )=2.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14025.609 E(kin)=1458.921 temperature=101.967 | | Etotal =-15484.530 grad(E)=16.750 E(BOND)=903.331 E(ANGL)=526.561 | | E(DIHE)=2247.186 E(IMPR)=149.410 E(VDW )=1195.373 E(ELEC)=-20535.281 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=25.159 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.820 E(kin)=29.159 temperature=2.038 | | Etotal =102.962 grad(E)=0.401 E(BOND)=20.921 E(ANGL)=22.191 | | E(DIHE)=3.567 E(IMPR)=6.281 E(VDW )=42.315 E(ELEC)=95.990 | | E(HARM)=0.000 E(CDIH)=1.076 E(NCS )=0.000 E(NOE )=2.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14142.818 E(kin)=1441.776 temperature=100.769 | | Etotal =-15584.594 grad(E)=16.336 E(BOND)=894.769 E(ANGL)=516.623 | | E(DIHE)=2247.736 E(IMPR)=146.913 E(VDW )=1290.157 E(ELEC)=-20710.529 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=25.846 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14163.061 E(kin)=1428.908 temperature=99.869 | | Etotal =-15591.969 grad(E)=16.379 E(BOND)=888.922 E(ANGL)=510.959 | | E(DIHE)=2245.891 E(IMPR)=143.277 E(VDW )=1274.500 E(ELEC)=-20685.003 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=25.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.096 E(kin)=13.026 temperature=0.910 | | Etotal =15.701 grad(E)=0.130 E(BOND)=17.327 E(ANGL)=7.444 | | E(DIHE)=3.058 E(IMPR)=6.244 E(VDW )=7.965 E(ELEC)=14.532 | | E(HARM)=0.000 E(CDIH)=1.051 E(NCS )=0.000 E(NOE )=1.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14071.426 E(kin)=1448.917 temperature=101.268 | | Etotal =-15520.343 grad(E)=16.626 E(BOND)=898.528 E(ANGL)=521.361 | | E(DIHE)=2246.754 E(IMPR)=147.366 E(VDW )=1221.749 E(ELEC)=-20585.188 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=25.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.860 E(kin)=28.698 temperature=2.006 | | Etotal =98.564 grad(E)=0.379 E(BOND)=20.928 E(ANGL)=20.021 | | E(DIHE)=3.460 E(IMPR)=6.904 E(VDW )=51.051 E(ELEC)=105.804 | | E(HARM)=0.000 E(CDIH)=1.107 E(NCS )=0.000 E(NOE )=2.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14150.471 E(kin)=1418.342 temperature=99.131 | | Etotal =-15568.813 grad(E)=16.694 E(BOND)=921.896 E(ANGL)=515.182 | | E(DIHE)=2235.072 E(IMPR)=158.437 E(VDW )=1270.892 E(ELEC)=-20694.824 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=20.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14148.238 E(kin)=1431.621 temperature=100.059 | | Etotal =-15579.859 grad(E)=16.412 E(BOND)=898.446 E(ANGL)=512.752 | | E(DIHE)=2239.502 E(IMPR)=144.717 E(VDW )=1293.937 E(ELEC)=-20696.995 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=22.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.368 E(kin)=9.090 temperature=0.635 | | Etotal =9.694 grad(E)=0.144 E(BOND)=12.727 E(ANGL)=8.651 | | E(DIHE)=2.504 E(IMPR)=5.256 E(VDW )=9.539 E(ELEC)=11.467 | | E(HARM)=0.000 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=2.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14090.629 E(kin)=1444.593 temperature=100.966 | | Etotal =-15535.222 grad(E)=16.573 E(BOND)=898.507 E(ANGL)=519.208 | | E(DIHE)=2244.941 E(IMPR)=146.703 E(VDW )=1239.796 E(ELEC)=-20613.140 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=24.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.847 E(kin)=26.352 temperature=1.842 | | Etotal =89.296 grad(E)=0.348 E(BOND)=19.209 E(ANGL)=18.255 | | E(DIHE)=4.518 E(IMPR)=6.631 E(VDW )=54.355 E(ELEC)=103.792 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=2.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 95 atoms have been selected out of 4800 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 velocity [A/ps] : -0.00318 -0.01111 -0.00545 ang. mom. [amu A/ps] : -19376.05689 -37834.33107 -65671.32925 kin. ener. [Kcal/mol] : 0.04678 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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)=-14514.415 E(kin)=1054.398 temperature=73.694 | | Etotal =-15568.813 grad(E)=16.694 E(BOND)=921.896 E(ANGL)=515.182 | | E(DIHE)=2235.072 E(IMPR)=158.437 E(VDW )=1270.892 E(ELEC)=-20694.824 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=20.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14858.501 E(kin)=1084.416 temperature=75.792 | | Etotal =-15942.917 grad(E)=14.655 E(BOND)=816.809 E(ANGL)=451.667 | | E(DIHE)=2240.786 E(IMPR)=130.608 E(VDW )=1296.139 E(ELEC)=-20907.105 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=22.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14732.327 E(kin)=1115.339 temperature=77.953 | | Etotal =-15847.666 grad(E)=14.870 E(BOND)=829.696 E(ANGL)=455.356 | | E(DIHE)=2237.593 E(IMPR)=134.517 E(VDW )=1287.308 E(ELEC)=-20818.986 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=22.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.315 E(kin)=25.933 temperature=1.812 | | Etotal =89.050 grad(E)=0.471 E(BOND)=19.804 E(ANGL)=18.635 | | E(DIHE)=2.002 E(IMPR)=6.261 E(VDW )=17.427 E(ELEC)=76.276 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=2.685 | | 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 627745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14947.230 E(kin)=1080.035 temperature=75.486 | | Etotal =-16027.265 grad(E)=14.065 E(BOND)=816.328 E(ANGL)=428.013 | | E(DIHE)=2235.707 E(IMPR)=120.756 E(VDW )=1335.992 E(ELEC)=-20991.120 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=24.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14900.302 E(kin)=1083.288 temperature=75.713 | | Etotal =-15983.590 grad(E)=14.353 E(BOND)=810.863 E(ANGL)=433.540 | | E(DIHE)=2236.710 E(IMPR)=123.913 E(VDW )=1330.583 E(ELEC)=-20946.924 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.011 E(kin)=12.269 temperature=0.857 | | Etotal =27.370 grad(E)=0.218 E(BOND)=14.025 E(ANGL)=8.675 | | E(DIHE)=1.673 E(IMPR)=5.644 E(VDW )=17.075 E(ELEC)=30.481 | | E(HARM)=0.000 E(CDIH)=1.295 E(NCS )=0.000 E(NOE )=1.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14816.315 E(kin)=1099.313 temperature=76.833 | | Etotal =-15915.628 grad(E)=14.611 E(BOND)=820.280 E(ANGL)=444.448 | | E(DIHE)=2237.151 E(IMPR)=129.215 E(VDW )=1308.946 E(ELEC)=-20882.955 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=22.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.886 E(kin)=25.852 temperature=1.807 | | Etotal =94.649 grad(E)=0.449 E(BOND)=19.573 E(ANGL)=18.173 | | E(DIHE)=1.897 E(IMPR)=7.977 E(VDW )=27.673 E(ELEC)=86.404 | | E(HARM)=0.000 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=2.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14937.951 E(kin)=1075.386 temperature=75.161 | | Etotal =-16013.337 grad(E)=14.100 E(BOND)=802.800 E(ANGL)=441.551 | | E(DIHE)=2235.527 E(IMPR)=122.999 E(VDW )=1274.209 E(ELEC)=-20917.484 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=23.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14944.553 E(kin)=1071.792 temperature=74.910 | | Etotal =-16016.345 grad(E)=14.217 E(BOND)=804.853 E(ANGL)=429.388 | | E(DIHE)=2232.959 E(IMPR)=127.404 E(VDW )=1301.311 E(ELEC)=-20938.825 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=22.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.622 E(kin)=6.690 temperature=0.468 | | Etotal =7.626 grad(E)=0.141 E(BOND)=11.530 E(ANGL)=7.944 | | E(DIHE)=2.483 E(IMPR)=4.190 E(VDW )=33.967 E(ELEC)=35.798 | | E(HARM)=0.000 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=0.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14859.061 E(kin)=1090.140 temperature=76.192 | | Etotal =-15949.200 grad(E)=14.480 E(BOND)=815.137 E(ANGL)=439.428 | | E(DIHE)=2235.754 E(IMPR)=128.611 E(VDW )=1306.401 E(ELEC)=-20901.578 | | E(HARM)=0.000 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=22.931 | | 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 150 steps ----------------------- | E(kin)+E(total)=110.921 E(kin)=25.076 temperature=1.753 | | Etotal =90.807 grad(E)=0.419 E(BOND)=18.778 E(ANGL)=17.076 | | E(DIHE)=2.891 E(IMPR)=7.000 E(VDW )=30.134 E(ELEC)=78.089 | | E(HARM)=0.000 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=1.935 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14913.031 E(kin)=1065.582 temperature=74.476 | | Etotal =-15978.613 grad(E)=14.510 E(BOND)=825.328 E(ANGL)=437.408 | | E(DIHE)=2236.035 E(IMPR)=132.910 E(VDW )=1253.577 E(ELEC)=-20891.123 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=23.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14932.534 E(kin)=1070.276 temperature=74.804 | | Etotal =-16002.810 grad(E)=14.240 E(BOND)=804.868 E(ANGL)=430.026 | | E(DIHE)=2239.434 E(IMPR)=127.989 E(VDW )=1265.688 E(ELEC)=-20898.249 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=23.472 | | 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)=6.762 E(kin)=7.809 temperature=0.546 | | Etotal =12.054 grad(E)=0.157 E(BOND)=10.408 E(ANGL)=8.486 | | E(DIHE)=3.207 E(IMPR)=3.588 E(VDW )=20.758 E(ELEC)=26.194 | | E(HARM)=0.000 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=1.868 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14877.429 E(kin)=1085.174 temperature=75.845 | | Etotal =-15962.603 grad(E)=14.420 E(BOND)=812.570 E(ANGL)=437.078 | | E(DIHE)=2236.674 E(IMPR)=128.456 E(VDW )=1296.223 E(ELEC)=-20900.746 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=23.066 | | 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 200 steps ----------------------- | E(kin)+E(total)=101.248 E(kin)=23.682 temperature=1.655 | | Etotal =82.217 grad(E)=0.385 E(BOND)=17.644 E(ANGL)=15.915 | | E(DIHE)=3.373 E(IMPR)=6.328 E(VDW )=33.160 E(ELEC)=68.899 | | E(HARM)=0.000 E(CDIH)=1.045 E(NCS )=0.000 E(NOE )=1.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 95 atoms have been selected out of 4800 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 velocity [A/ps] : -0.00576 -0.00023 0.00726 ang. mom. [amu A/ps] : 25962.96602 -69460.07086 -15997.68007 kin. ener. [Kcal/mol] : 0.02462 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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)=-15261.074 E(kin)=717.539 temperature=50.150 | | Etotal =-15978.613 grad(E)=14.510 E(BOND)=825.328 E(ANGL)=437.408 | | E(DIHE)=2236.035 E(IMPR)=132.910 E(VDW )=1253.577 E(ELEC)=-20891.123 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=23.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15666.275 E(kin)=737.674 temperature=51.558 | | Etotal =-16403.950 grad(E)=11.609 E(BOND)=735.582 E(ANGL)=344.386 | | E(DIHE)=2232.437 E(IMPR)=107.007 E(VDW )=1323.173 E(ELEC)=-21172.375 | | E(HARM)=0.000 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=22.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15518.867 E(kin)=764.656 temperature=53.443 | | Etotal =-16283.523 grad(E)=12.256 E(BOND)=737.726 E(ANGL)=367.592 | | E(DIHE)=2235.194 E(IMPR)=114.901 E(VDW )=1285.722 E(ELEC)=-21050.753 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=23.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.452 E(kin)=28.022 temperature=1.959 | | Etotal =100.622 grad(E)=0.589 E(BOND)=23.239 E(ANGL)=18.202 | | E(DIHE)=2.345 E(IMPR)=6.287 E(VDW )=35.156 E(ELEC)=97.981 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=0.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15715.420 E(kin)=719.219 temperature=50.268 | | Etotal =-16434.640 grad(E)=11.406 E(BOND)=733.723 E(ANGL)=333.949 | | E(DIHE)=2230.864 E(IMPR)=109.179 E(VDW )=1381.105 E(ELEC)=-21247.708 | | E(HARM)=0.000 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=21.144 | | 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)=-15694.834 E(kin)=720.864 temperature=50.383 | | Etotal =-16415.697 grad(E)=11.584 E(BOND)=720.384 E(ANGL)=346.961 | | E(DIHE)=2232.585 E(IMPR)=105.104 E(VDW )=1361.555 E(ELEC)=-21208.012 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=22.756 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.466 E(kin)=10.553 temperature=0.738 | | Etotal =14.682 grad(E)=0.258 E(BOND)=19.674 E(ANGL)=8.527 | | E(DIHE)=2.476 E(IMPR)=3.700 E(VDW )=20.178 E(ELEC)=30.058 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=1.451 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15606.850 E(kin)=742.760 temperature=51.913 | | Etotal =-16349.610 grad(E)=11.920 E(BOND)=729.055 E(ANGL)=357.276 | | E(DIHE)=2233.890 E(IMPR)=110.003 E(VDW )=1323.639 E(ELEC)=-21129.383 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=22.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.710 E(kin)=30.459 temperature=2.129 | | Etotal =97.661 grad(E)=0.565 E(BOND)=23.211 E(ANGL)=17.562 | | E(DIHE)=2.742 E(IMPR)=7.114 E(VDW )=47.531 E(ELEC)=106.932 | | E(HARM)=0.000 E(CDIH)=0.700 E(NCS )=0.000 E(NOE )=1.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15696.550 E(kin)=715.370 temperature=49.999 | | Etotal =-16411.920 grad(E)=11.642 E(BOND)=739.719 E(ANGL)=351.894 | | E(DIHE)=2226.238 E(IMPR)=113.992 E(VDW )=1345.223 E(ELEC)=-21213.070 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=19.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15711.392 E(kin)=713.110 temperature=49.841 | | Etotal =-16424.503 grad(E)=11.515 E(BOND)=716.943 E(ANGL)=347.963 | | E(DIHE)=2229.279 E(IMPR)=106.739 E(VDW )=1365.950 E(ELEC)=-21217.223 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=22.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.143 E(kin)=7.166 temperature=0.501 | | Etotal =11.772 grad(E)=0.170 E(BOND)=19.397 E(ANGL)=7.286 | | E(DIHE)=3.019 E(IMPR)=2.773 E(VDW )=11.806 E(ELEC)=27.213 | | E(HARM)=0.000 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=2.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15641.697 E(kin)=732.877 temperature=51.222 | | Etotal =-16374.574 grad(E)=11.785 E(BOND)=725.018 E(ANGL)=354.172 | | E(DIHE)=2232.353 E(IMPR)=108.915 E(VDW )=1337.742 E(ELEC)=-21158.663 | | E(HARM)=0.000 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=22.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.488 E(kin)=28.827 temperature=2.015 | | Etotal =87.470 grad(E)=0.509 E(BOND)=22.741 E(ANGL)=15.575 | | E(DIHE)=3.574 E(IMPR)=6.218 E(VDW )=44.164 E(ELEC)=97.900 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=1.549 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15686.200 E(kin)=698.908 temperature=48.848 | | Etotal =-16385.108 grad(E)=11.956 E(BOND)=769.936 E(ANGL)=359.128 | | E(DIHE)=2224.855 E(IMPR)=115.127 E(VDW )=1364.784 E(ELEC)=-21241.667 | | E(HARM)=0.000 E(CDIH)=3.328 E(NCS )=0.000 E(NOE )=19.400 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15695.593 E(kin)=714.073 temperature=49.908 | | Etotal =-16409.666 grad(E)=11.564 E(BOND)=719.230 E(ANGL)=351.988 | | E(DIHE)=2227.518 E(IMPR)=110.323 E(VDW )=1345.645 E(ELEC)=-21189.594 | | E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=21.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.698 E(kin)=7.285 temperature=0.509 | | Etotal =9.356 grad(E)=0.168 E(BOND)=20.834 E(ANGL)=7.522 | | E(DIHE)=1.390 E(IMPR)=4.109 E(VDW )=6.210 E(ELEC)=22.994 | | E(HARM)=0.000 E(CDIH)=0.600 E(NCS )=0.000 E(NOE )=0.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15655.171 E(kin)=728.176 temperature=50.894 | | Etotal =-16383.347 grad(E)=11.729 E(BOND)=723.571 E(ANGL)=353.626 | | E(DIHE)=2231.144 E(IMPR)=109.267 E(VDW )=1339.718 E(ELEC)=-21166.396 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.201 E(kin)=26.510 temperature=1.853 | | Etotal =77.402 grad(E)=0.459 E(BOND)=22.420 E(ANGL)=14.035 | | E(DIHE)=3.801 E(IMPR)=5.796 E(VDW )=38.525 E(ELEC)=86.602 | | E(HARM)=0.000 E(CDIH)=0.810 E(NCS )=0.000 E(NOE )=1.485 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 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: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 SELRPN: 849 atoms have been selected out of 4800 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 SELRPN: 4800 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 SELRPN: 5 atoms have been selected out of 4800 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: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 SELRPN: 7 atoms have been selected out of 4800 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: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 SELRPN: 6 atoms have been selected out of 4800 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 95 atoms have been selected out of 4800 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 SELRPN: 102 atoms have been selected out of 4800 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4800 atoms have been selected out of 4800 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= 14400 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 velocity [A/ps] : -0.00367 0.00344 -0.01313 ang. mom. [amu A/ps] : 25265.06519 4730.12436 20871.58650 kin. ener. [Kcal/mol] : 0.05667 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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)=-16027.433 E(kin)=357.675 temperature=24.999 | | Etotal =-16385.108 grad(E)=11.956 E(BOND)=769.936 E(ANGL)=359.128 | | E(DIHE)=2224.855 E(IMPR)=115.127 E(VDW )=1364.784 E(ELEC)=-21241.667 | | E(HARM)=0.000 E(CDIH)=3.328 E(NCS )=0.000 E(NOE )=19.400 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16418.836 E(kin)=368.815 temperature=25.777 | | Etotal =-16787.651 grad(E)=8.217 E(BOND)=651.417 E(ANGL)=273.656 | | E(DIHE)=2225.319 E(IMPR)=88.786 E(VDW )=1374.547 E(ELEC)=-21422.745 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=18.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16283.971 E(kin)=405.100 temperature=28.313 | | Etotal =-16689.072 grad(E)=8.918 E(BOND)=647.012 E(ANGL)=288.607 | | E(DIHE)=2225.446 E(IMPR)=93.554 E(VDW )=1346.053 E(ELEC)=-21312.824 | | E(HARM)=0.000 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=20.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.549 E(kin)=29.856 temperature=2.087 | | Etotal =94.311 grad(E)=0.730 E(BOND)=24.730 E(ANGL)=18.960 | | E(DIHE)=0.909 E(IMPR)=4.761 E(VDW )=14.816 E(ELEC)=70.150 | | E(HARM)=0.000 E(CDIH)=0.426 E(NCS )=0.000 E(NOE )=1.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16468.491 E(kin)=361.540 temperature=25.269 | | Etotal =-16830.032 grad(E)=7.673 E(BOND)=646.575 E(ANGL)=255.294 | | E(DIHE)=2226.303 E(IMPR)=86.125 E(VDW )=1415.063 E(ELEC)=-21482.298 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=20.156 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16447.513 E(kin)=363.387 temperature=25.398 | | Etotal =-16810.900 grad(E)=8.070 E(BOND)=630.039 E(ANGL)=269.557 | | E(DIHE)=2225.234 E(IMPR)=86.696 E(VDW )=1406.267 E(ELEC)=-21452.280 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=20.980 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.373 E(kin)=8.292 temperature=0.580 | | Etotal =14.345 grad(E)=0.291 E(BOND)=17.474 E(ANGL)=7.213 | | E(DIHE)=0.933 E(IMPR)=1.575 E(VDW )=13.666 E(ELEC)=29.710 | | E(HARM)=0.000 E(CDIH)=0.363 E(NCS )=0.000 E(NOE )=1.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16365.742 E(kin)=384.244 temperature=26.856 | | Etotal =-16749.986 grad(E)=8.494 E(BOND)=638.526 E(ANGL)=279.082 | | E(DIHE)=2225.340 E(IMPR)=90.125 E(VDW )=1376.160 E(ELEC)=-21382.552 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=20.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.486 E(kin)=30.250 temperature=2.114 | | Etotal =90.889 grad(E)=0.699 E(BOND)=23.032 E(ANGL)=17.218 | | E(DIHE)=0.927 E(IMPR)=4.933 E(VDW )=33.310 E(ELEC)=88.113 | | E(HARM)=0.000 E(CDIH)=0.457 E(NCS )=0.000 E(NOE )=1.647 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16457.710 E(kin)=359.007 temperature=25.092 | | Etotal =-16816.717 grad(E)=7.897 E(BOND)=640.686 E(ANGL)=262.720 | | E(DIHE)=2227.601 E(IMPR)=85.063 E(VDW )=1401.381 E(ELEC)=-21459.032 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=21.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16466.292 E(kin)=356.466 temperature=24.914 | | Etotal =-16822.757 grad(E)=7.976 E(BOND)=628.623 E(ANGL)=265.349 | | E(DIHE)=2227.561 E(IMPR)=84.354 E(VDW )=1403.064 E(ELEC)=-21455.262 | | E(HARM)=0.000 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=20.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.297 E(kin)=6.207 temperature=0.434 | | Etotal =8.363 grad(E)=0.248 E(BOND)=16.629 E(ANGL)=5.090 | | E(DIHE)=1.556 E(IMPR)=1.437 E(VDW )=5.787 E(ELEC)=17.710 | | E(HARM)=0.000 E(CDIH)=0.442 E(NCS )=0.000 E(NOE )=0.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16399.259 E(kin)=374.984 temperature=26.208 | | Etotal =-16774.243 grad(E)=8.321 E(BOND)=635.225 E(ANGL)=274.504 | | E(DIHE)=2226.080 E(IMPR)=88.201 E(VDW )=1385.128 E(ELEC)=-21406.789 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=20.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.027 E(kin)=28.185 temperature=1.970 | | Etotal =81.898 grad(E)=0.637 E(BOND)=21.625 E(ANGL)=15.754 | | E(DIHE)=1.574 E(IMPR)=4.931 E(VDW )=30.195 E(ELEC)=80.345 | | E(HARM)=0.000 E(CDIH)=0.469 E(NCS )=0.000 E(NOE )=1.460 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16431.432 E(kin)=347.130 temperature=24.262 | | Etotal =-16778.562 grad(E)=8.503 E(BOND)=649.396 E(ANGL)=283.082 | | E(DIHE)=2231.017 E(IMPR)=89.702 E(VDW )=1367.278 E(ELEC)=-21421.607 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=20.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16448.919 E(kin)=354.534 temperature=24.779 | | Etotal =-16803.453 grad(E)=8.072 E(BOND)=629.216 E(ANGL)=268.168 | | E(DIHE)=2228.740 E(IMPR)=86.650 E(VDW )=1379.905 E(ELEC)=-21419.443 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=20.796 | | 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)=7.756 E(kin)=4.993 temperature=0.349 | | Etotal =10.666 grad(E)=0.164 E(BOND)=14.682 E(ANGL)=5.631 | | E(DIHE)=1.804 E(IMPR)=1.626 E(VDW )=17.238 E(ELEC)=25.981 | | E(HARM)=0.000 E(CDIH)=0.371 E(NCS )=0.000 E(NOE )=0.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16411.674 E(kin)=369.872 temperature=25.851 | | Etotal =-16781.546 grad(E)=8.259 E(BOND)=633.722 E(ANGL)=272.920 | | E(DIHE)=2226.745 E(IMPR)=87.814 E(VDW )=1383.822 E(ELEC)=-21409.952 | | E(HARM)=0.000 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=20.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.229 E(kin)=26.085 temperature=1.823 | | Etotal =72.242 grad(E)=0.568 E(BOND)=20.283 E(ANGL)=14.199 | | E(DIHE)=2.000 E(IMPR)=4.398 E(VDW )=27.626 E(ELEC)=70.995 | | E(HARM)=0.000 E(CDIH)=0.458 E(NCS )=0.000 E(NOE )=1.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.40202 -17.73565 -3.36867 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= 14400 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16778.562 grad(E)=8.503 E(BOND)=649.396 E(ANGL)=283.082 | | E(DIHE)=2231.017 E(IMPR)=89.702 E(VDW )=1367.278 E(ELEC)=-21421.607 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=20.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16786.905 grad(E)=8.186 E(BOND)=645.452 E(ANGL)=279.362 | | E(DIHE)=2230.988 E(IMPR)=88.820 E(VDW )=1367.156 E(ELEC)=-21421.231 | | E(HARM)=0.000 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=20.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16847.649 grad(E)=5.669 E(BOND)=614.910 E(ANGL)=252.205 | | E(DIHE)=2230.775 E(IMPR)=83.789 E(VDW )=1366.145 E(ELEC)=-21417.858 | | E(HARM)=0.000 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=20.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16891.903 grad(E)=5.267 E(BOND)=581.868 E(ANGL)=232.000 | | E(DIHE)=2230.613 E(IMPR)=88.301 E(VDW )=1364.703 E(ELEC)=-21411.630 | | E(HARM)=0.000 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=20.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16901.593 grad(E)=8.088 E(BOND)=559.057 E(ANGL)=227.734 | | E(DIHE)=2230.584 E(IMPR)=102.350 E(VDW )=1362.938 E(ELEC)=-21406.380 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=20.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16916.370 grad(E)=3.929 E(BOND)=566.435 E(ANGL)=228.341 | | E(DIHE)=2230.567 E(IMPR)=81.147 E(VDW )=1363.651 E(ELEC)=-21408.676 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=20.468 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16937.890 grad(E)=2.628 E(BOND)=554.304 E(ANGL)=222.231 | | E(DIHE)=2230.520 E(IMPR)=78.056 E(VDW )=1362.525 E(ELEC)=-21407.607 | | E(HARM)=0.000 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=20.407 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-16948.796 grad(E)=3.117 E(BOND)=546.458 E(ANGL)=217.440 | | E(DIHE)=2230.543 E(IMPR)=79.723 E(VDW )=1361.158 E(ELEC)=-21406.140 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=20.334 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16947.766 grad(E)=6.263 E(BOND)=542.192 E(ANGL)=215.510 | | E(DIHE)=2230.449 E(IMPR)=90.852 E(VDW )=1358.578 E(ELEC)=-21407.297 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=20.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-16958.747 grad(E)=2.605 E(BOND)=543.061 E(ANGL)=215.619 | | E(DIHE)=2230.478 E(IMPR)=76.968 E(VDW )=1359.848 E(ELEC)=-21406.700 | | E(HARM)=0.000 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=20.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-16968.745 grad(E)=1.936 E(BOND)=539.654 E(ANGL)=214.170 | | E(DIHE)=2230.256 E(IMPR)=75.052 E(VDW )=1358.326 E(ELEC)=-21408.151 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=20.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16971.128 grad(E)=2.784 E(BOND)=538.301 E(ANGL)=213.826 | | E(DIHE)=2230.104 E(IMPR)=76.787 E(VDW )=1357.192 E(ELEC)=-21409.286 | | E(HARM)=0.000 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=20.225 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16984.728 grad(E)=2.447 E(BOND)=536.183 E(ANGL)=211.765 | | E(DIHE)=2229.646 E(IMPR)=74.544 E(VDW )=1354.188 E(ELEC)=-21413.013 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=20.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16984.861 grad(E)=2.697 E(BOND)=536.275 E(ANGL)=211.747 | | E(DIHE)=2229.601 E(IMPR)=75.086 E(VDW )=1353.883 E(ELEC)=-21413.419 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=20.168 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16994.766 grad(E)=2.942 E(BOND)=536.343 E(ANGL)=209.284 | | E(DIHE)=2229.586 E(IMPR)=76.143 E(VDW )=1350.785 E(ELEC)=-21418.893 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=20.131 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16995.328 grad(E)=2.334 E(BOND)=535.864 E(ANGL)=209.421 | | E(DIHE)=2229.581 E(IMPR)=74.380 E(VDW )=1351.325 E(ELEC)=-21417.869 | | E(HARM)=0.000 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=20.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17006.268 grad(E)=1.787 E(BOND)=536.331 E(ANGL)=206.803 | | E(DIHE)=2229.660 E(IMPR)=72.857 E(VDW )=1349.469 E(ELEC)=-21423.339 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=20.100 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17008.301 grad(E)=2.532 E(BOND)=538.172 E(ANGL)=205.978 | | E(DIHE)=2229.739 E(IMPR)=74.360 E(VDW )=1348.398 E(ELEC)=-21426.907 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=20.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17020.256 grad(E)=3.251 E(BOND)=541.315 E(ANGL)=203.988 | | E(DIHE)=2229.484 E(IMPR)=76.594 E(VDW )=1346.328 E(ELEC)=-21439.884 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=20.056 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17020.331 grad(E)=3.009 E(BOND)=540.913 E(ANGL)=203.982 | | E(DIHE)=2229.499 E(IMPR)=75.850 E(VDW )=1346.450 E(ELEC)=-21438.942 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=20.057 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17030.528 grad(E)=2.682 E(BOND)=544.802 E(ANGL)=204.599 | | E(DIHE)=2229.034 E(IMPR)=75.970 E(VDW )=1345.289 E(ELEC)=-21452.132 | | E(HARM)=0.000 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=20.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-17030.770 grad(E)=2.294 E(BOND)=543.961 E(ANGL)=204.302 | | E(DIHE)=2229.089 E(IMPR)=74.971 E(VDW )=1345.397 E(ELEC)=-21450.394 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=20.031 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17039.388 grad(E)=1.615 E(BOND)=544.357 E(ANGL)=203.742 | | E(DIHE)=2228.887 E(IMPR)=73.366 E(VDW )=1344.905 E(ELEC)=-21456.441 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=19.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17041.234 grad(E)=2.233 E(BOND)=546.026 E(ANGL)=203.940 | | E(DIHE)=2228.757 E(IMPR)=74.413 E(VDW )=1344.696 E(ELEC)=-21460.806 | | E(HARM)=0.000 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=19.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17043.735 grad(E)=3.447 E(BOND)=548.912 E(ANGL)=204.135 | | E(DIHE)=2228.734 E(IMPR)=76.894 E(VDW )=1344.458 E(ELEC)=-21468.439 | | E(HARM)=0.000 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=19.864 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-17046.906 grad(E)=1.726 E(BOND)=546.900 E(ANGL)=203.607 | | E(DIHE)=2228.730 E(IMPR)=72.932 E(VDW )=1344.476 E(ELEC)=-21465.181 | | E(HARM)=0.000 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=19.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17051.899 grad(E)=1.273 E(BOND)=545.790 E(ANGL)=202.790 | | E(DIHE)=2228.639 E(IMPR)=71.888 E(VDW )=1344.363 E(ELEC)=-21466.894 | | E(HARM)=0.000 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=19.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17053.334 grad(E)=1.854 E(BOND)=545.611 E(ANGL)=202.531 | | E(DIHE)=2228.582 E(IMPR)=72.580 E(VDW )=1344.341 E(ELEC)=-21468.423 | | E(HARM)=0.000 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=19.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-17059.459 grad(E)=2.247 E(BOND)=543.897 E(ANGL)=201.816 | | E(DIHE)=2228.287 E(IMPR)=73.243 E(VDW )=1344.576 E(ELEC)=-21472.605 | | E(HARM)=0.000 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=19.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17059.473 grad(E)=2.145 E(BOND)=543.924 E(ANGL)=201.812 | | E(DIHE)=2228.299 E(IMPR)=73.023 E(VDW )=1344.557 E(ELEC)=-21472.417 | | E(HARM)=0.000 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=19.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17066.801 grad(E)=1.389 E(BOND)=542.341 E(ANGL)=201.917 | | E(DIHE)=2228.235 E(IMPR)=71.663 E(VDW )=1345.060 E(ELEC)=-21477.252 | | E(HARM)=0.000 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=19.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17067.087 grad(E)=1.644 E(BOND)=542.336 E(ANGL)=202.198 | | E(DIHE)=2228.228 E(IMPR)=72.108 E(VDW )=1345.234 E(ELEC)=-21478.410 | | E(HARM)=0.000 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=19.455 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17072.544 grad(E)=1.183 E(BOND)=540.817 E(ANGL)=202.065 | | E(DIHE)=2228.112 E(IMPR)=71.637 E(VDW )=1345.622 E(ELEC)=-21481.865 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=19.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17072.825 grad(E)=1.445 E(BOND)=540.800 E(ANGL)=202.220 | | E(DIHE)=2228.090 E(IMPR)=72.106 E(VDW )=1345.769 E(ELEC)=-21482.845 | | E(HARM)=0.000 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=19.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17075.409 grad(E)=2.447 E(BOND)=539.404 E(ANGL)=201.867 | | E(DIHE)=2227.858 E(IMPR)=73.527 E(VDW )=1346.222 E(ELEC)=-21485.251 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=19.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-17075.957 grad(E)=1.671 E(BOND)=539.595 E(ANGL)=201.821 | | E(DIHE)=2227.922 E(IMPR)=72.200 E(VDW )=1346.066 E(ELEC)=-21484.542 | | E(HARM)=0.000 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=19.291 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17079.695 grad(E)=1.228 E(BOND)=538.660 E(ANGL)=201.459 | | E(DIHE)=2227.764 E(IMPR)=71.569 E(VDW )=1346.444 E(ELEC)=-21486.570 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=19.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17079.840 grad(E)=1.468 E(BOND)=538.585 E(ANGL)=201.470 | | E(DIHE)=2227.732 E(IMPR)=71.895 E(VDW )=1346.551 E(ELEC)=-21487.055 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=19.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17084.429 grad(E)=1.036 E(BOND)=538.001 E(ANGL)=201.047 | | E(DIHE)=2227.559 E(IMPR)=71.102 E(VDW )=1347.167 E(ELEC)=-21490.318 | | E(HARM)=0.000 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=19.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-17086.189 grad(E)=1.459 E(BOND)=538.483 E(ANGL)=201.320 | | E(DIHE)=2227.400 E(IMPR)=71.481 E(VDW )=1347.984 E(ELEC)=-21493.933 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0004 ----------------------- | Etotal =-17088.165 grad(E)=3.069 E(BOND)=540.775 E(ANGL)=201.402 | | E(DIHE)=2227.211 E(IMPR)=75.256 E(VDW )=1349.890 E(ELEC)=-21503.733 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=19.180 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0002 ----------------------- | Etotal =-17089.911 grad(E)=1.723 E(BOND)=539.396 E(ANGL)=201.095 | | E(DIHE)=2227.276 E(IMPR)=71.991 E(VDW )=1349.052 E(ELEC)=-21499.759 | | E(HARM)=0.000 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=19.191 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17094.238 grad(E)=1.252 E(BOND)=540.985 E(ANGL)=200.827 | | E(DIHE)=2227.394 E(IMPR)=71.310 E(VDW )=1350.151 E(ELEC)=-21505.909 | | E(HARM)=0.000 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=19.178 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17094.355 grad(E)=1.455 E(BOND)=541.483 E(ANGL)=200.889 | | E(DIHE)=2227.421 E(IMPR)=71.560 E(VDW )=1350.387 E(ELEC)=-21507.097 | | E(HARM)=0.000 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=19.177 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17097.992 grad(E)=1.318 E(BOND)=542.200 E(ANGL)=199.729 | | E(DIHE)=2227.485 E(IMPR)=71.428 E(VDW )=1351.191 E(ELEC)=-21511.072 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=19.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17098.069 grad(E)=1.519 E(BOND)=542.429 E(ANGL)=199.603 | | E(DIHE)=2227.499 E(IMPR)=71.738 E(VDW )=1351.341 E(ELEC)=-21511.736 | | E(HARM)=0.000 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=19.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17101.233 grad(E)=1.680 E(BOND)=543.287 E(ANGL)=198.109 | | E(DIHE)=2227.371 E(IMPR)=72.384 E(VDW )=1352.478 E(ELEC)=-21516.012 | | E(HARM)=0.000 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=19.222 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17101.304 grad(E)=1.450 E(BOND)=543.075 E(ANGL)=198.240 | | E(DIHE)=2227.385 E(IMPR)=72.003 E(VDW )=1352.320 E(ELEC)=-21515.463 | | E(HARM)=0.000 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17104.614 grad(E)=1.114 E(BOND)=543.954 E(ANGL)=197.396 | | E(DIHE)=2227.343 E(IMPR)=71.501 E(VDW )=1353.513 E(ELEC)=-21519.460 | | E(HARM)=0.000 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=19.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17104.665 grad(E)=1.253 E(BOND)=544.172 E(ANGL)=197.332 | | E(DIHE)=2227.339 E(IMPR)=71.677 E(VDW )=1353.692 E(ELEC)=-21520.021 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=19.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17107.288 grad(E)=1.300 E(BOND)=544.917 E(ANGL)=197.367 | | E(DIHE)=2227.380 E(IMPR)=71.303 E(VDW )=1354.871 E(ELEC)=-21524.250 | | E(HARM)=0.000 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=19.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17107.293 grad(E)=1.357 E(BOND)=544.974 E(ANGL)=197.384 | | E(DIHE)=2227.382 E(IMPR)=71.356 E(VDW )=1354.926 E(ELEC)=-21524.439 | | E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=19.287 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17110.275 grad(E)=1.055 E(BOND)=545.316 E(ANGL)=197.860 | | E(DIHE)=2227.264 E(IMPR)=70.711 E(VDW )=1356.191 E(ELEC)=-21528.813 | | E(HARM)=0.000 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=19.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17110.330 grad(E)=1.200 E(BOND)=545.461 E(ANGL)=198.000 | | E(DIHE)=2227.248 E(IMPR)=70.845 E(VDW )=1356.399 E(ELEC)=-21529.494 | | E(HARM)=0.000 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=19.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17113.491 grad(E)=0.910 E(BOND)=543.786 E(ANGL)=197.742 | | E(DIHE)=2227.024 E(IMPR)=70.439 E(VDW )=1357.701 E(ELEC)=-21531.606 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=19.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17113.882 grad(E)=1.223 E(BOND)=543.331 E(ANGL)=197.845 | | E(DIHE)=2226.923 E(IMPR)=70.737 E(VDW )=1358.386 E(ELEC)=-21532.649 | | E(HARM)=0.000 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=19.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17114.852 grad(E)=2.131 E(BOND)=540.247 E(ANGL)=197.382 | | E(DIHE)=2226.959 E(IMPR)=71.895 E(VDW )=1360.516 E(ELEC)=-21533.596 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=19.753 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17115.940 grad(E)=1.118 E(BOND)=541.267 E(ANGL)=197.387 | | E(DIHE)=2226.936 E(IMPR)=70.427 E(VDW )=1359.591 E(ELEC)=-21533.203 | | E(HARM)=0.000 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=19.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17118.027 grad(E)=0.754 E(BOND)=539.959 E(ANGL)=197.067 | | E(DIHE)=2226.849 E(IMPR)=70.246 E(VDW )=1360.633 E(ELEC)=-21534.404 | | E(HARM)=0.000 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=19.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-17118.147 grad(E)=0.917 E(BOND)=539.709 E(ANGL)=197.066 | | E(DIHE)=2226.826 E(IMPR)=70.435 E(VDW )=1360.964 E(ELEC)=-21534.769 | | E(HARM)=0.000 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=19.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17120.011 grad(E)=0.838 E(BOND)=539.838 E(ANGL)=197.168 | | E(DIHE)=2226.554 E(IMPR)=70.419 E(VDW )=1361.886 E(ELEC)=-21537.471 | | E(HARM)=0.000 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=19.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17120.123 grad(E)=1.062 E(BOND)=540.002 E(ANGL)=197.271 | | E(DIHE)=2226.474 E(IMPR)=70.669 E(VDW )=1362.184 E(ELEC)=-21538.313 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=19.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17121.739 grad(E)=1.364 E(BOND)=540.963 E(ANGL)=197.605 | | E(DIHE)=2226.327 E(IMPR)=70.922 E(VDW )=1363.437 E(ELEC)=-21542.619 | | E(HARM)=0.000 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=19.795 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17121.795 grad(E)=1.143 E(BOND)=540.763 E(ANGL)=197.520 | | E(DIHE)=2226.348 E(IMPR)=70.674 E(VDW )=1363.238 E(ELEC)=-21541.958 | | E(HARM)=0.000 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=19.792 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17123.914 grad(E)=0.877 E(BOND)=541.178 E(ANGL)=197.560 | | E(DIHE)=2226.383 E(IMPR)=70.203 E(VDW )=1364.300 E(ELEC)=-21545.204 | | E(HARM)=0.000 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=19.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17124.078 grad(E)=1.122 E(BOND)=541.476 E(ANGL)=197.675 | | E(DIHE)=2226.403 E(IMPR)=70.366 E(VDW )=1364.705 E(ELEC)=-21546.389 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=19.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17125.536 grad(E)=1.450 E(BOND)=541.666 E(ANGL)=197.536 | | E(DIHE)=2226.369 E(IMPR)=70.629 E(VDW )=1366.143 E(ELEC)=-21549.571 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=19.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17125.723 grad(E)=1.048 E(BOND)=541.526 E(ANGL)=197.508 | | E(DIHE)=2226.375 E(IMPR)=70.184 E(VDW )=1365.770 E(ELEC)=-21548.771 | | E(HARM)=0.000 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=19.831 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17127.561 grad(E)=0.682 E(BOND)=541.632 E(ANGL)=197.199 | | E(DIHE)=2226.190 E(IMPR)=69.776 E(VDW )=1366.746 E(ELEC)=-21550.780 | | E(HARM)=0.000 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=19.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-17127.726 grad(E)=0.855 E(BOND)=541.849 E(ANGL)=197.174 | | E(DIHE)=2226.122 E(IMPR)=69.882 E(VDW )=1367.155 E(ELEC)=-21551.585 | | E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=19.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-17129.471 grad(E)=0.769 E(BOND)=542.705 E(ANGL)=197.136 | | E(DIHE)=2226.009 E(IMPR)=69.839 E(VDW )=1368.125 E(ELEC)=-21555.005 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=19.830 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17129.655 grad(E)=1.044 E(BOND)=543.261 E(ANGL)=197.228 | | E(DIHE)=2225.963 E(IMPR)=70.103 E(VDW )=1368.576 E(ELEC)=-21556.533 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=19.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17130.698 grad(E)=1.458 E(BOND)=544.880 E(ANGL)=197.384 | | E(DIHE)=2225.934 E(IMPR)=70.766 E(VDW )=1370.124 E(ELEC)=-21561.564 | | E(HARM)=0.000 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=19.798 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17130.978 grad(E)=0.944 E(BOND)=544.278 E(ANGL)=197.268 | | E(DIHE)=2225.940 E(IMPR)=70.128 E(VDW )=1369.624 E(ELEC)=-21559.982 | | E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=19.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17132.552 grad(E)=0.626 E(BOND)=544.474 E(ANGL)=197.108 | | E(DIHE)=2225.893 E(IMPR)=69.896 E(VDW )=1370.519 E(ELEC)=-21562.152 | | E(HARM)=0.000 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=19.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17132.974 grad(E)=0.829 E(BOND)=544.932 E(ANGL)=197.155 | | E(DIHE)=2225.864 E(IMPR)=70.082 E(VDW )=1371.311 E(ELEC)=-21563.996 | | E(HARM)=0.000 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=19.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17134.677 grad(E)=0.867 E(BOND)=544.146 E(ANGL)=196.502 | | E(DIHE)=2225.777 E(IMPR)=70.019 E(VDW )=1372.734 E(ELEC)=-21565.447 | | E(HARM)=0.000 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=19.737 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17134.696 grad(E)=0.964 E(BOND)=544.100 E(ANGL)=196.459 | | E(DIHE)=2225.768 E(IMPR)=70.103 E(VDW )=1372.908 E(ELEC)=-21565.617 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=19.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17135.464 grad(E)=1.517 E(BOND)=543.379 E(ANGL)=196.139 | | E(DIHE)=2225.780 E(IMPR)=70.552 E(VDW )=1374.737 E(ELEC)=-21567.600 | | E(HARM)=0.000 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=19.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17135.804 grad(E)=0.914 E(BOND)=543.540 E(ANGL)=196.190 | | E(DIHE)=2225.774 E(IMPR)=69.956 E(VDW )=1374.073 E(ELEC)=-21566.894 | | E(HARM)=0.000 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=19.717 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17137.049 grad(E)=0.629 E(BOND)=543.218 E(ANGL)=196.207 | | E(DIHE)=2225.791 E(IMPR)=69.692 E(VDW )=1375.270 E(ELEC)=-21568.775 | | E(HARM)=0.000 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=19.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17137.142 grad(E)=0.784 E(BOND)=543.188 E(ANGL)=196.266 | | E(DIHE)=2225.800 E(IMPR)=69.796 E(VDW )=1375.705 E(ELEC)=-21569.445 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=19.694 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17138.292 grad(E)=0.703 E(BOND)=542.918 E(ANGL)=196.328 | | E(DIHE)=2225.826 E(IMPR)=69.732 E(VDW )=1377.045 E(ELEC)=-21571.646 | | E(HARM)=0.000 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=19.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17138.320 grad(E)=0.818 E(BOND)=542.910 E(ANGL)=196.366 | | E(DIHE)=2225.832 E(IMPR)=69.828 E(VDW )=1377.293 E(ELEC)=-21572.046 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=19.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17139.418 grad(E)=0.844 E(BOND)=542.556 E(ANGL)=196.375 | | E(DIHE)=2225.860 E(IMPR)=69.991 E(VDW )=1378.914 E(ELEC)=-21574.542 | | E(HARM)=0.000 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=19.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17139.423 grad(E)=0.789 E(BOND)=542.563 E(ANGL)=196.365 | | E(DIHE)=2225.857 E(IMPR)=69.932 E(VDW )=1378.809 E(ELEC)=-21574.382 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=19.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17140.699 grad(E)=0.665 E(BOND)=542.058 E(ANGL)=196.019 | | E(DIHE)=2225.822 E(IMPR)=69.832 E(VDW )=1380.241 E(ELEC)=-21576.078 | | E(HARM)=0.000 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=19.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17140.775 grad(E)=0.834 E(BOND)=541.987 E(ANGL)=195.967 | | E(DIHE)=2225.813 E(IMPR)=69.964 E(VDW )=1380.694 E(ELEC)=-21576.603 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=19.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17141.600 grad(E)=1.254 E(BOND)=541.887 E(ANGL)=195.582 | | E(DIHE)=2225.894 E(IMPR)=70.230 E(VDW )=1382.707 E(ELEC)=-21579.322 | | E(HARM)=0.000 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=19.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17141.748 grad(E)=0.872 E(BOND)=541.857 E(ANGL)=195.650 | | E(DIHE)=2225.868 E(IMPR)=69.888 E(VDW )=1382.135 E(ELEC)=-21578.561 | | E(HARM)=0.000 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=19.664 | | E(COUP)=0.000 E(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 =-17142.997 grad(E)=0.591 E(BOND)=542.242 E(ANGL)=195.487 | | E(DIHE)=2225.851 E(IMPR)=69.674 E(VDW )=1383.710 E(ELEC)=-21581.387 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=19.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-17143.106 grad(E)=0.745 E(BOND)=542.498 E(ANGL)=195.495 | | E(DIHE)=2225.849 E(IMPR)=69.778 E(VDW )=1384.344 E(ELEC)=-21582.502 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=19.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17144.066 grad(E)=0.901 E(BOND)=543.349 E(ANGL)=195.657 | | E(DIHE)=2225.928 E(IMPR)=69.813 E(VDW )=1386.037 E(ELEC)=-21586.237 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=19.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17144.067 grad(E)=0.873 E(BOND)=543.318 E(ANGL)=195.648 | | E(DIHE)=2225.925 E(IMPR)=69.793 E(VDW )=1385.985 E(ELEC)=-21586.125 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=19.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17145.043 grad(E)=0.712 E(BOND)=544.114 E(ANGL)=195.751 | | E(DIHE)=2226.026 E(IMPR)=69.626 E(VDW )=1387.624 E(ELEC)=-21589.533 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=19.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17145.043 grad(E)=0.723 E(BOND)=544.129 E(ANGL)=195.754 | | E(DIHE)=2226.027 E(IMPR)=69.632 E(VDW )=1387.649 E(ELEC)=-21589.584 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=19.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17145.966 grad(E)=0.525 E(BOND)=544.260 E(ANGL)=195.426 | | E(DIHE)=2225.967 E(IMPR)=69.561 E(VDW )=1388.763 E(ELEC)=-21591.300 | | E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=19.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17146.131 grad(E)=0.722 E(BOND)=544.449 E(ANGL)=195.283 | | E(DIHE)=2225.933 E(IMPR)=69.748 E(VDW )=1389.483 E(ELEC)=-21592.390 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=19.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17147.183 grad(E)=0.811 E(BOND)=544.507 E(ANGL)=194.776 | | E(DIHE)=2226.018 E(IMPR)=69.652 E(VDW )=1391.319 E(ELEC)=-21594.832 | | E(HARM)=0.000 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=19.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17147.184 grad(E)=0.794 E(BOND)=544.500 E(ANGL)=194.783 | | E(DIHE)=2226.016 E(IMPR)=69.641 E(VDW )=1391.279 E(ELEC)=-21594.780 | | E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=19.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17148.234 grad(E)=0.697 E(BOND)=544.547 E(ANGL)=194.565 | | E(DIHE)=2226.025 E(IMPR)=69.577 E(VDW )=1393.005 E(ELEC)=-21597.306 | | E(HARM)=0.000 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=19.532 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17148.234 grad(E)=0.695 E(BOND)=544.547 E(ANGL)=194.566 | | E(DIHE)=2226.025 E(IMPR)=69.576 E(VDW )=1393.001 E(ELEC)=-21597.300 | | E(HARM)=0.000 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=19.532 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17149.288 grad(E)=0.485 E(BOND)=544.830 E(ANGL)=194.908 | | E(DIHE)=2226.055 E(IMPR)=69.282 E(VDW )=1394.326 E(ELEC)=-21600.004 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=19.529 | | 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= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17149.429 grad(E)=0.638 E(BOND)=545.113 E(ANGL)=195.178 | | E(DIHE)=2226.074 E(IMPR)=69.286 E(VDW )=1395.028 E(ELEC)=-21601.409 | | E(HARM)=0.000 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=19.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17150.172 grad(E)=1.022 E(BOND)=544.597 E(ANGL)=195.228 | | E(DIHE)=2226.073 E(IMPR)=69.503 E(VDW )=1396.736 E(ELEC)=-21603.666 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=19.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17150.232 grad(E)=0.791 E(BOND)=544.661 E(ANGL)=195.187 | | E(DIHE)=2226.072 E(IMPR)=69.322 E(VDW )=1396.366 E(ELEC)=-21603.184 | | E(HARM)=0.000 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=19.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17151.065 grad(E)=0.577 E(BOND)=543.981 E(ANGL)=195.030 | | E(DIHE)=2226.135 E(IMPR)=69.132 E(VDW )=1397.733 E(ELEC)=-21604.475 | | E(HARM)=0.000 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=19.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17151.066 grad(E)=0.599 E(BOND)=543.961 E(ANGL)=195.029 | | E(DIHE)=2226.138 E(IMPR)=69.142 E(VDW )=1397.788 E(ELEC)=-21604.526 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=19.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17151.776 grad(E)=0.501 E(BOND)=543.357 E(ANGL)=194.765 | | E(DIHE)=2226.141 E(IMPR)=69.128 E(VDW )=1398.632 E(ELEC)=-21605.193 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=19.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-17151.992 grad(E)=0.789 E(BOND)=542.921 E(ANGL)=194.603 | | E(DIHE)=2226.147 E(IMPR)=69.330 E(VDW )=1399.428 E(ELEC)=-21605.811 | | E(HARM)=0.000 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=19.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17152.653 grad(E)=0.880 E(BOND)=542.718 E(ANGL)=194.557 | | E(DIHE)=2226.064 E(IMPR)=69.422 E(VDW )=1401.087 E(ELEC)=-21607.903 | | E(HARM)=0.000 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=19.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17152.711 grad(E)=0.662 E(BOND)=542.726 E(ANGL)=194.544 | | E(DIHE)=2226.082 E(IMPR)=69.264 E(VDW )=1400.715 E(ELEC)=-21607.440 | | E(HARM)=0.000 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=19.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17153.435 grad(E)=0.506 E(BOND)=543.077 E(ANGL)=194.732 | | E(DIHE)=2226.003 E(IMPR)=69.174 E(VDW )=1401.625 E(ELEC)=-21609.477 | | E(HARM)=0.000 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=19.604 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17153.606 grad(E)=0.736 E(BOND)=543.451 E(ANGL)=194.946 | | E(DIHE)=2225.944 E(IMPR)=69.309 E(VDW )=1402.343 E(ELEC)=-21611.060 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=19.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17154.255 grad(E)=0.851 E(BOND)=544.384 E(ANGL)=195.393 | | E(DIHE)=2225.842 E(IMPR)=69.296 E(VDW )=1404.025 E(ELEC)=-21614.706 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=19.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17154.308 grad(E)=0.648 E(BOND)=544.147 E(ANGL)=195.273 | | E(DIHE)=2225.863 E(IMPR)=69.170 E(VDW )=1403.658 E(ELEC)=-21613.920 | | E(HARM)=0.000 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=19.626 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17155.077 grad(E)=0.465 E(BOND)=544.280 E(ANGL)=195.116 | | E(DIHE)=2225.775 E(IMPR)=69.027 E(VDW )=1404.750 E(ELEC)=-21615.519 | | E(HARM)=0.000 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=19.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17155.232 grad(E)=0.645 E(BOND)=544.473 E(ANGL)=195.072 | | E(DIHE)=2225.717 E(IMPR)=69.122 E(VDW )=1405.518 E(ELEC)=-21616.628 | | E(HARM)=0.000 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=19.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17155.907 grad(E)=0.855 E(BOND)=544.919 E(ANGL)=194.685 | | E(DIHE)=2225.472 E(IMPR)=69.263 E(VDW )=1407.433 E(ELEC)=-21619.204 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=19.707 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17155.955 grad(E)=0.668 E(BOND)=544.788 E(ANGL)=194.738 | | E(DIHE)=2225.521 E(IMPR)=69.122 E(VDW )=1407.038 E(ELEC)=-21618.679 | | E(HARM)=0.000 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=19.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17156.659 grad(E)=0.649 E(BOND)=545.278 E(ANGL)=194.457 | | E(DIHE)=2225.469 E(IMPR)=69.148 E(VDW )=1408.536 E(ELEC)=-21621.125 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=19.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17156.660 grad(E)=0.632 E(BOND)=545.262 E(ANGL)=194.462 | | E(DIHE)=2225.470 E(IMPR)=69.136 E(VDW )=1408.498 E(ELEC)=-21621.063 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=19.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17157.501 grad(E)=0.454 E(BOND)=545.963 E(ANGL)=194.522 | | E(DIHE)=2225.463 E(IMPR)=69.046 E(VDW )=1409.859 E(ELEC)=-21623.977 | | E(HARM)=0.000 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=19.742 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17157.629 grad(E)=0.610 E(BOND)=546.474 E(ANGL)=194.630 | | E(DIHE)=2225.462 E(IMPR)=69.141 E(VDW )=1410.644 E(ELEC)=-21625.631 | | E(HARM)=0.000 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=19.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17158.234 grad(E)=1.053 E(BOND)=546.689 E(ANGL)=194.911 | | E(DIHE)=2225.430 E(IMPR)=69.406 E(VDW )=1412.668 E(ELEC)=-21628.946 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=19.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-17158.312 grad(E)=0.771 E(BOND)=546.592 E(ANGL)=194.810 | | E(DIHE)=2225.437 E(IMPR)=69.191 E(VDW )=1412.152 E(ELEC)=-21628.110 | | E(HARM)=0.000 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=19.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17159.023 grad(E)=0.554 E(BOND)=546.384 E(ANGL)=194.954 | | E(DIHE)=2225.418 E(IMPR)=69.013 E(VDW )=1413.623 E(ELEC)=-21629.992 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=19.707 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17159.024 grad(E)=0.577 E(BOND)=546.382 E(ANGL)=194.965 | | E(DIHE)=2225.417 E(IMPR)=69.023 E(VDW )=1413.687 E(ELEC)=-21630.073 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=19.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17159.618 grad(E)=0.410 E(BOND)=545.896 E(ANGL)=194.786 | | E(DIHE)=2225.407 E(IMPR)=68.914 E(VDW )=1414.469 E(ELEC)=-21630.661 | | E(HARM)=0.000 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=19.683 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-17159.810 grad(E)=0.581 E(BOND)=545.531 E(ANGL)=194.682 | | E(DIHE)=2225.400 E(IMPR)=68.996 E(VDW )=1415.239 E(ELEC)=-21631.231 | | E(HARM)=0.000 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=19.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17160.370 grad(E)=0.864 E(BOND)=544.937 E(ANGL)=194.547 | | E(DIHE)=2225.438 E(IMPR)=69.225 E(VDW )=1416.843 E(ELEC)=-21632.888 | | E(HARM)=0.000 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=19.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-17160.420 grad(E)=0.660 E(BOND)=545.033 E(ANGL)=194.554 | | E(DIHE)=2225.429 E(IMPR)=69.063 E(VDW )=1416.484 E(ELEC)=-21632.520 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=19.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17161.070 grad(E)=0.554 E(BOND)=544.862 E(ANGL)=194.653 | | E(DIHE)=2225.475 E(IMPR)=69.187 E(VDW )=1417.714 E(ELEC)=-21634.417 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=19.560 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17161.073 grad(E)=0.591 E(BOND)=544.859 E(ANGL)=194.665 | | E(DIHE)=2225.479 E(IMPR)=69.221 E(VDW )=1417.799 E(ELEC)=-21634.548 | | E(HARM)=0.000 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=19.556 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17161.761 grad(E)=0.465 E(BOND)=544.944 E(ANGL)=194.944 | | E(DIHE)=2225.470 E(IMPR)=69.200 E(VDW )=1418.789 E(ELEC)=-21636.493 | | E(HARM)=0.000 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=19.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17161.840 grad(E)=0.624 E(BOND)=545.052 E(ANGL)=195.117 | | E(DIHE)=2225.469 E(IMPR)=69.314 E(VDW )=1419.261 E(ELEC)=-21637.407 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=19.481 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17162.355 grad(E)=0.867 E(BOND)=545.284 E(ANGL)=195.131 | | E(DIHE)=2225.421 E(IMPR)=69.421 E(VDW )=1420.749 E(ELEC)=-21639.695 | | E(HARM)=0.000 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=19.419 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-17162.418 grad(E)=0.635 E(BOND)=545.193 E(ANGL)=195.106 | | E(DIHE)=2225.432 E(IMPR)=69.266 E(VDW )=1420.378 E(ELEC)=-21639.131 | | E(HARM)=0.000 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=19.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17163.109 grad(E)=0.478 E(BOND)=545.260 E(ANGL)=194.802 | | E(DIHE)=2225.313 E(IMPR)=69.188 E(VDW )=1421.539 E(ELEC)=-21640.554 | | E(HARM)=0.000 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=19.401 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17163.137 grad(E)=0.574 E(BOND)=545.314 E(ANGL)=194.751 | | E(DIHE)=2225.285 E(IMPR)=69.242 E(VDW )=1421.827 E(ELEC)=-21640.902 | | E(HARM)=0.000 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=19.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17163.612 grad(E)=0.786 E(BOND)=545.563 E(ANGL)=194.713 | | E(DIHE)=2225.274 E(IMPR)=69.320 E(VDW )=1423.019 E(ELEC)=-21642.784 | | E(HARM)=0.000 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=19.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17163.630 grad(E)=0.656 E(BOND)=545.507 E(ANGL)=194.709 | | E(DIHE)=2225.276 E(IMPR)=69.245 E(VDW )=1422.829 E(ELEC)=-21642.487 | | E(HARM)=0.000 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=19.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17164.210 grad(E)=0.414 E(BOND)=545.910 E(ANGL)=194.899 | | E(DIHE)=2225.335 E(IMPR)=69.000 E(VDW )=1423.847 E(ELEC)=-21644.420 | | E(HARM)=0.000 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=19.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17164.229 grad(E)=0.483 E(BOND)=546.025 E(ANGL)=194.958 | | E(DIHE)=2225.348 E(IMPR)=69.005 E(VDW )=1424.069 E(ELEC)=-21644.838 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=19.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17164.728 grad(E)=0.351 E(BOND)=546.446 E(ANGL)=195.148 | | E(DIHE)=2225.293 E(IMPR)=68.894 E(VDW )=1424.756 E(ELEC)=-21646.458 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=19.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0002 ----------------------- | Etotal =-17164.946 grad(E)=0.501 E(BOND)=547.113 E(ANGL)=195.464 | | E(DIHE)=2225.229 E(IMPR)=68.893 E(VDW )=1425.608 E(ELEC)=-21648.440 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=19.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0004 ----------------------- | Etotal =-17165.397 grad(E)=0.842 E(BOND)=547.301 E(ANGL)=195.237 | | E(DIHE)=2225.271 E(IMPR)=69.115 E(VDW )=1427.102 E(ELEC)=-21650.638 | | E(HARM)=0.000 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=19.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-17165.469 grad(E)=0.599 E(BOND)=547.209 E(ANGL)=195.270 | | E(DIHE)=2225.258 E(IMPR)=68.938 E(VDW )=1426.695 E(ELEC)=-21650.046 | | E(HARM)=0.000 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=19.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17165.971 grad(E)=0.546 E(BOND)=547.047 E(ANGL)=194.970 | | E(DIHE)=2225.344 E(IMPR)=68.871 E(VDW )=1427.854 E(ELEC)=-21651.279 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=19.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17165.972 grad(E)=0.525 E(BOND)=547.048 E(ANGL)=194.978 | | E(DIHE)=2225.341 E(IMPR)=68.862 E(VDW )=1427.810 E(ELEC)=-21651.233 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=19.291 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17166.488 grad(E)=0.417 E(BOND)=546.809 E(ANGL)=194.808 | | E(DIHE)=2225.317 E(IMPR)=68.834 E(VDW )=1428.703 E(ELEC)=-21652.184 | | E(HARM)=0.000 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=19.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17166.547 grad(E)=0.561 E(BOND)=546.740 E(ANGL)=194.757 | | E(DIHE)=2225.308 E(IMPR)=68.923 E(VDW )=1429.129 E(ELEC)=-21652.632 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=19.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17167.049 grad(E)=0.622 E(BOND)=546.657 E(ANGL)=194.825 | | E(DIHE)=2225.286 E(IMPR)=68.995 E(VDW )=1430.396 E(ELEC)=-21654.458 | | E(HARM)=0.000 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=19.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17167.057 grad(E)=0.548 E(BOND)=546.652 E(ANGL)=194.808 | | E(DIHE)=2225.288 E(IMPR)=68.948 E(VDW )=1430.252 E(ELEC)=-21654.252 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=19.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17167.569 grad(E)=0.452 E(BOND)=546.785 E(ANGL)=195.053 | | E(DIHE)=2225.296 E(IMPR)=68.855 E(VDW )=1431.277 E(ELEC)=-21656.123 | | E(HARM)=0.000 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=19.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17167.573 grad(E)=0.490 E(BOND)=546.809 E(ANGL)=195.082 | | E(DIHE)=2225.297 E(IMPR)=68.871 E(VDW )=1431.372 E(ELEC)=-21656.295 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=19.428 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17168.007 grad(E)=0.574 E(BOND)=546.487 E(ANGL)=195.040 | | E(DIHE)=2225.294 E(IMPR)=68.849 E(VDW )=1432.245 E(ELEC)=-21657.280 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=19.495 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17168.007 grad(E)=0.590 E(BOND)=546.480 E(ANGL)=195.041 | | E(DIHE)=2225.294 E(IMPR)=68.855 E(VDW )=1432.269 E(ELEC)=-21657.308 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=19.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17168.423 grad(E)=0.480 E(BOND)=546.048 E(ANGL)=194.923 | | E(DIHE)=2225.270 E(IMPR)=68.759 E(VDW )=1433.198 E(ELEC)=-21658.084 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=19.588 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17168.424 grad(E)=0.460 E(BOND)=546.062 E(ANGL)=194.925 | | E(DIHE)=2225.271 E(IMPR)=68.752 E(VDW )=1433.160 E(ELEC)=-21658.052 | | E(HARM)=0.000 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=19.584 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17168.809 grad(E)=0.331 E(BOND)=545.841 E(ANGL)=194.793 | | E(DIHE)=2225.228 E(IMPR)=68.715 E(VDW )=1433.723 E(ELEC)=-21658.643 | | E(HARM)=0.000 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=19.648 | | 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= 162 ------ stepsize= 0.0002 ----------------------- | Etotal =-17168.951 grad(E)=0.472 E(BOND)=545.692 E(ANGL)=194.700 | | E(DIHE)=2225.183 E(IMPR)=68.793 E(VDW )=1434.339 E(ELEC)=-21659.281 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=19.717 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17169.292 grad(E)=0.709 E(BOND)=546.145 E(ANGL)=194.736 | | E(DIHE)=2225.139 E(IMPR)=68.982 E(VDW )=1435.456 E(ELEC)=-21661.487 | | E(HARM)=0.000 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=19.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-17169.341 grad(E)=0.509 E(BOND)=546.000 E(ANGL)=194.711 | | E(DIHE)=2225.150 E(IMPR)=68.842 E(VDW )=1435.162 E(ELEC)=-21660.911 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=19.795 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17169.776 grad(E)=0.421 E(BOND)=546.655 E(ANGL)=194.798 | | E(DIHE)=2225.146 E(IMPR)=68.824 E(VDW )=1435.947 E(ELEC)=-21662.892 | | E(HARM)=0.000 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=19.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17169.782 grad(E)=0.471 E(BOND)=546.756 E(ANGL)=194.818 | | E(DIHE)=2225.146 E(IMPR)=68.850 E(VDW )=1436.053 E(ELEC)=-21663.156 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=19.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17170.214 grad(E)=0.425 E(BOND)=547.142 E(ANGL)=194.634 | | E(DIHE)=2225.111 E(IMPR)=68.838 E(VDW )=1436.774 E(ELEC)=-21664.480 | | E(HARM)=0.000 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=19.885 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17170.221 grad(E)=0.482 E(BOND)=547.212 E(ANGL)=194.616 | | E(DIHE)=2225.106 E(IMPR)=68.868 E(VDW )=1436.881 E(ELEC)=-21664.673 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=19.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17170.563 grad(E)=0.617 E(BOND)=547.345 E(ANGL)=194.279 | | E(DIHE)=2225.049 E(IMPR)=68.977 E(VDW )=1437.672 E(ELEC)=-21665.666 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=19.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17170.581 grad(E)=0.497 E(BOND)=547.304 E(ANGL)=194.331 | | E(DIHE)=2225.059 E(IMPR)=68.906 E(VDW )=1437.527 E(ELEC)=-21665.486 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=19.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17170.995 grad(E)=0.386 E(BOND)=547.305 E(ANGL)=194.129 | | E(DIHE)=2225.054 E(IMPR)=68.837 E(VDW )=1438.140 E(ELEC)=-21666.239 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=19.887 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17171.005 grad(E)=0.446 E(BOND)=547.321 E(ANGL)=194.102 | | E(DIHE)=2225.054 E(IMPR)=68.862 E(VDW )=1438.252 E(ELEC)=-21666.375 | | E(HARM)=0.000 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=19.885 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17171.389 grad(E)=0.487 E(BOND)=547.371 E(ANGL)=194.126 | | E(DIHE)=2225.006 E(IMPR)=68.875 E(VDW )=1438.799 E(ELEC)=-21667.309 | | E(HARM)=0.000 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=19.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17171.393 grad(E)=0.544 E(BOND)=547.387 E(ANGL)=194.135 | | E(DIHE)=2225.000 E(IMPR)=68.901 E(VDW )=1438.868 E(ELEC)=-21667.425 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=19.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17171.727 grad(E)=0.492 E(BOND)=547.556 E(ANGL)=194.329 | | E(DIHE)=2224.923 E(IMPR)=68.919 E(VDW )=1439.439 E(ELEC)=-21668.588 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=19.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17171.734 grad(E)=0.427 E(BOND)=547.526 E(ANGL)=194.299 | | E(DIHE)=2224.932 E(IMPR)=68.885 E(VDW )=1439.369 E(ELEC)=-21668.446 | | E(HARM)=0.000 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=19.797 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17172.053 grad(E)=0.314 E(BOND)=547.403 E(ANGL)=194.312 | | E(DIHE)=2224.932 E(IMPR)=68.868 E(VDW )=1439.614 E(ELEC)=-21668.850 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=19.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0002 ----------------------- | Etotal =-17172.169 grad(E)=0.461 E(BOND)=547.339 E(ANGL)=194.373 | | E(DIHE)=2224.934 E(IMPR)=68.948 E(VDW )=1439.881 E(ELEC)=-21669.280 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=19.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17172.363 grad(E)=0.731 E(BOND)=546.758 E(ANGL)=194.172 | | E(DIHE)=2224.951 E(IMPR)=69.128 E(VDW )=1440.309 E(ELEC)=-21669.240 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=19.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-17172.449 grad(E)=0.439 E(BOND)=546.939 E(ANGL)=194.226 | | E(DIHE)=2224.944 E(IMPR)=68.956 E(VDW )=1440.154 E(ELEC)=-21669.255 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=19.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17172.794 grad(E)=0.297 E(BOND)=546.555 E(ANGL)=194.032 | | E(DIHE)=2224.895 E(IMPR)=68.960 E(VDW )=1440.397 E(ELEC)=-21669.165 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=19.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17172.855 grad(E)=0.394 E(BOND)=546.363 E(ANGL)=193.940 | | E(DIHE)=2224.865 E(IMPR)=69.030 E(VDW )=1440.553 E(ELEC)=-21669.107 | | E(HARM)=0.000 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=19.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17173.216 grad(E)=0.402 E(BOND)=546.342 E(ANGL)=193.959 | | E(DIHE)=2224.835 E(IMPR)=69.035 E(VDW )=1440.884 E(ELEC)=-21669.730 | | E(HARM)=0.000 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=19.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17173.219 grad(E)=0.442 E(BOND)=546.348 E(ANGL)=193.967 | | E(DIHE)=2224.833 E(IMPR)=69.053 E(VDW )=1440.919 E(ELEC)=-21669.794 | | E(HARM)=0.000 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=19.560 | | 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-17173.495 grad(E)=0.556 E(BOND)=546.643 E(ANGL)=194.155 | | E(DIHE)=2224.830 E(IMPR)=69.029 E(VDW )=1441.258 E(ELEC)=-21670.830 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=19.511 | | 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= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-17173.513 grad(E)=0.438 E(BOND)=546.572 E(ANGL)=194.109 | | E(DIHE)=2224.830 E(IMPR)=68.988 E(VDW )=1441.191 E(ELEC)=-21670.628 | | E(HARM)=0.000 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=19.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17173.826 grad(E)=0.400 E(BOND)=546.907 E(ANGL)=194.238 | | E(DIHE)=2224.843 E(IMPR)=68.939 E(VDW )=1441.418 E(ELEC)=-21671.564 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=19.482 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17173.829 grad(E)=0.441 E(BOND)=546.951 E(ANGL)=194.257 | | E(DIHE)=2224.845 E(IMPR)=68.952 E(VDW )=1441.443 E(ELEC)=-21671.667 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=19.478 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17174.097 grad(E)=0.513 E(BOND)=547.169 E(ANGL)=194.132 | | E(DIHE)=2224.837 E(IMPR)=69.059 E(VDW )=1441.676 E(ELEC)=-21672.311 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=19.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17174.104 grad(E)=0.441 E(BOND)=547.133 E(ANGL)=194.144 | | E(DIHE)=2224.838 E(IMPR)=69.016 E(VDW )=1441.644 E(ELEC)=-21672.226 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=19.442 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17174.444 grad(E)=0.302 E(BOND)=547.206 E(ANGL)=193.851 | | E(DIHE)=2224.827 E(IMPR)=69.014 E(VDW )=1441.868 E(ELEC)=-21672.522 | | E(HARM)=0.000 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=19.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-17174.464 grad(E)=0.372 E(BOND)=547.252 E(ANGL)=193.775 | | E(DIHE)=2224.825 E(IMPR)=69.057 E(VDW )=1441.939 E(ELEC)=-21672.614 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=19.410 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17174.793 grad(E)=0.327 E(BOND)=547.413 E(ANGL)=193.634 | | E(DIHE)=2224.866 E(IMPR)=69.017 E(VDW )=1442.177 E(ELEC)=-21673.212 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=19.421 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17174.822 grad(E)=0.432 E(BOND)=547.509 E(ANGL)=193.597 | | E(DIHE)=2224.883 E(IMPR)=69.048 E(VDW )=1442.274 E(ELEC)=-21673.451 | | E(HARM)=0.000 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=19.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17174.967 grad(E)=0.683 E(BOND)=547.907 E(ANGL)=193.669 | | E(DIHE)=2224.850 E(IMPR)=69.175 E(VDW )=1442.592 E(ELEC)=-21674.517 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=19.461 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-17175.047 grad(E)=0.397 E(BOND)=547.738 E(ANGL)=193.630 | | E(DIHE)=2224.861 E(IMPR)=69.030 E(VDW )=1442.472 E(ELEC)=-21674.120 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=19.447 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17175.324 grad(E)=0.267 E(BOND)=547.826 E(ANGL)=193.686 | | E(DIHE)=2224.866 E(IMPR)=68.937 E(VDW )=1442.606 E(ELEC)=-21674.605 | | E(HARM)=0.000 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=19.467 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17175.402 grad(E)=0.360 E(BOND)=547.956 E(ANGL)=193.769 | | E(DIHE)=2224.871 E(IMPR)=68.928 E(VDW )=1442.727 E(ELEC)=-21675.030 | | E(HARM)=0.000 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=19.484 | | 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= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17175.720 grad(E)=0.384 E(BOND)=547.623 E(ANGL)=193.634 | | E(DIHE)=2224.871 E(IMPR)=68.924 E(VDW )=1442.851 E(ELEC)=-21675.006 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=19.492 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17175.723 grad(E)=0.419 E(BOND)=547.598 E(ANGL)=193.625 | | E(DIHE)=2224.872 E(IMPR)=68.939 E(VDW )=1442.863 E(ELEC)=-21675.004 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=19.493 | | 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> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 93 ========== set-i-atoms 75 ASN HN set-j-atoms 75 ASN HB1 R= 3.799 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.219 E(NOE)= 2.395 NOEPRI: RMS diff. = 0.017, #(violat.> 0.2)= 1 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.2)= 1 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 5 GLY HA1 set-j-atoms 6 GLU HN R= 3.139 NOE= 0.00 (- 0.00/+ 2.99) Delta= -0.149 E(NOE)= 1.117 ========== spectrum 1 restraint 10 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB1 R= 3.674 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.124 E(NOE)= 0.774 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.068 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.178 E(NOE)= 1.581 ========== spectrum 1 restraint 82 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.087 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.137 E(NOE)= 0.933 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.667 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.147 E(NOE)= 1.082 ========== spectrum 1 restraint 93 ========== set-i-atoms 75 ASN HN set-j-atoms 75 ASN HB1 R= 3.799 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.219 E(NOE)= 2.395 ========== spectrum 1 restraint 121 ========== set-i-atoms 96 ILE HN set-j-atoms 96 ILE HB R= 3.553 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.163 E(NOE)= 1.332 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.480 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.180 E(NOE)= 1.621 ========== spectrum 1 restraint 237 ========== set-i-atoms 20 LYS HA set-j-atoms 68 GLU HG1 R= 5.615 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.115 E(NOE)= 0.664 ========== spectrum 1 restraint 540 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.468 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.118 E(NOE)= 0.696 ========== spectrum 1 restraint 625 ========== set-i-atoms 58 GLY HA2 set-j-atoms 60 LYS HN R= 4.658 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.118 E(NOE)= 0.698 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.403 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.173 E(NOE)= 1.489 NOEPRI: RMS diff. = 0.017, #(violat.> 0.1)= 12 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.1)= 12 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 12.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.173108E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 0 RMS deviation= 0.464 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.464273 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 56 C | 57 N ) 1.255 1.329 -0.074 1.367 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 1 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.184725E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 1.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 C | 6 N | 6 HN ) 113.743 119.249 -5.506 0.462 50.000 ( 48 CZ | 48 NH1 | 48 HH11) 125.800 119.999 5.800 0.512 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 111.567 120.002 -8.435 1.084 50.000 ( 56 CA | 56 CB | 56 HB2 ) 103.869 109.283 -5.414 0.446 50.000 ( 75 HN | 75 N | 75 CA ) 112.841 119.237 -6.396 0.623 50.000 ( 75 CA | 75 CB | 75 HB1 ) 102.009 109.283 -7.275 0.806 50.000 ( 88 HH11| 88 NH1 | 88 HH12) 113.308 120.002 -6.693 0.682 50.000 ( 89 N | 89 CA | 89 C ) 105.302 111.140 -5.837 2.595 250.000 ( 90 CD | 90 NE | 90 HE ) 113.037 118.099 -5.061 0.390 50.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.293 120.002 -5.709 0.496 50.000 ( 90 HH21| 90 NH2 | 90 HH22) 114.787 120.002 -5.215 0.414 50.000 ( 91 CB | 91 OG1 | 91 HG1 ) 103.678 109.500 -5.822 0.516 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 12 RMS deviation= 1.018 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.01801 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 12.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 172.814 180.000 7.186 1.573 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.817 180.000 -6.183 1.165 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) -174.857 180.000 -5.143 0.806 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 172.133 180.000 7.867 1.885 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 172.929 180.000 7.071 1.523 100.000 0 ( 38 CA | 38 C | 39 N | 39 CA ) 174.375 180.000 5.625 0.964 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 172.703 180.000 7.297 1.622 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 171.722 180.000 8.278 2.087 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -174.468 180.000 -5.532 0.932 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -174.139 180.000 -5.861 1.046 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -169.278 180.000 -10.722 3.502 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 173.101 180.000 6.899 1.450 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) 168.950 180.000 11.050 3.719 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -173.036 180.000 -6.964 1.477 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 172.005 180.000 7.995 1.947 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 174.948 180.000 5.052 0.778 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -173.091 180.000 -6.909 1.454 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 17 RMS deviation= 1.415 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.41546 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 17.0000 (real) X-PLOR> X-PLOR> if ($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: 1677 atoms have been selected out of 4800 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4800 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9397 exclusions, 4287 interactions(1-4) and 5110 GB exclusions NBONDS: found 175310 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3671.256 grad(E)=2.503 E(BOND)=48.472 E(ANGL)=153.646 | | E(DIHE)=444.974 E(IMPR)=68.939 E(VDW )=-496.893 E(ELEC)=-3911.779 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=19.493 | | 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 | ------------------------------------------------------------------------------- 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: 1677 atoms have been selected out of 4800 ASSFIL: file /u/volkman/at1g16640/9valid/9a/refined_input/refined_11.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= 4800 current= 0 HEAP: maximum use= 2443044 current use= 822672 X-PLOR: total CPU time= 885.1500 s X-PLOR: entry time at 09:23:11 28-Dec-04 X-PLOR: exit time at 09:37:57 28-Dec-04