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 09:05:26 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_2.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_2.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_2.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_2.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/9/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 01:57:39 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/9/analyzed_input/analyzed_2.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 550.333 COOR>REMARK E-NOE_restraints: 24.7828 COOR>REMARK E-CDIH_restraints: 3.52341 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.957145E-02 COOR>REMARK RMS-CDIH_restraints: 0.633736 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 3 15 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:56:28 created by user: COOR>ATOM 1 HA MET 1 1.389 -0.197 -2.057 1.00 0.00 COOR>ATOM 2 CB MET 1 2.718 1.372 -1.454 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 20:32:00 $ X-PLOR>!$RCSfile: waterrefine2.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 40.195000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.592000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 8.884000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -29.506000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 39.298000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.030000 X-PLOR>evaluate ($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= 1713(MAXA= 36000) NBOND= 1725(MAXB= 36000) NTHETA= 3076(MAXT= 36000) NGRP= 116(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= 2361(MAXA= 36000) NBOND= 2157(MAXB= 36000) NTHETA= 3292(MAXT= 36000) NGRP= 332(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= 1734(MAXA= 36000) NBOND= 1739(MAXB= 36000) NTHETA= 3083(MAXT= 36000) NGRP= 123(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= 2382(MAXA= 36000) NBOND= 2171(MAXB= 36000) NTHETA= 3299(MAXT= 36000) NGRP= 339(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= 1734(MAXA= 36000) NBOND= 1739(MAXB= 36000) NTHETA= 3083(MAXT= 36000) NGRP= 123(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= 2382(MAXA= 36000) NBOND= 2171(MAXB= 36000) NTHETA= 3299(MAXT= 36000) NGRP= 339(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= 1824(MAXA= 36000) NBOND= 1799(MAXB= 36000) NTHETA= 3113(MAXT= 36000) NGRP= 153(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= 2472(MAXA= 36000) NBOND= 2231(MAXB= 36000) NTHETA= 3329(MAXT= 36000) NGRP= 369(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= 2016(MAXA= 36000) NBOND= 1927(MAXB= 36000) NTHETA= 3177(MAXT= 36000) NGRP= 217(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= 2664(MAXA= 36000) NBOND= 2359(MAXB= 36000) NTHETA= 3393(MAXT= 36000) NGRP= 433(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= 2202(MAXA= 36000) NBOND= 2051(MAXB= 36000) NTHETA= 3239(MAXT= 36000) NGRP= 279(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= 2850(MAXA= 36000) NBOND= 2483(MAXB= 36000) NTHETA= 3455(MAXT= 36000) NGRP= 495(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= 2202(MAXA= 36000) NBOND= 2051(MAXB= 36000) NTHETA= 3239(MAXT= 36000) NGRP= 279(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= 2850(MAXA= 36000) NBOND= 2483(MAXB= 36000) NTHETA= 3455(MAXT= 36000) NGRP= 495(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= 2355(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3290(MAXT= 36000) NGRP= 330(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= 3003(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3506(MAXT= 36000) NGRP= 546(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= 2511(MAXA= 36000) NBOND= 2257(MAXB= 36000) NTHETA= 3342(MAXT= 36000) NGRP= 382(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= 3159(MAXA= 36000) NBOND= 2689(MAXB= 36000) NTHETA= 3558(MAXT= 36000) NGRP= 598(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= 2631(MAXA= 36000) NBOND= 2337(MAXB= 36000) NTHETA= 3382(MAXT= 36000) NGRP= 422(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= 3279(MAXA= 36000) NBOND= 2769(MAXB= 36000) NTHETA= 3598(MAXT= 36000) NGRP= 638(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= 2631(MAXA= 36000) NBOND= 2337(MAXB= 36000) NTHETA= 3382(MAXT= 36000) NGRP= 422(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= 3279(MAXA= 36000) NBOND= 2769(MAXB= 36000) NTHETA= 3598(MAXT= 36000) NGRP= 638(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= 2631(MAXA= 36000) NBOND= 2337(MAXB= 36000) NTHETA= 3382(MAXT= 36000) NGRP= 422(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= 3279(MAXA= 36000) NBOND= 2769(MAXB= 36000) NTHETA= 3598(MAXT= 36000) NGRP= 638(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= 2631(MAXA= 36000) NBOND= 2337(MAXB= 36000) NTHETA= 3382(MAXT= 36000) NGRP= 422(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= 3279(MAXA= 36000) NBOND= 2769(MAXB= 36000) NTHETA= 3598(MAXT= 36000) NGRP= 638(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= 2631(MAXA= 36000) NBOND= 2337(MAXB= 36000) NTHETA= 3382(MAXT= 36000) NGRP= 422(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= 3279(MAXA= 36000) NBOND= 2769(MAXB= 36000) NTHETA= 3598(MAXT= 36000) NGRP= 638(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= 2631(MAXA= 36000) NBOND= 2337(MAXB= 36000) NTHETA= 3382(MAXT= 36000) NGRP= 422(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= 3279(MAXA= 36000) NBOND= 2769(MAXB= 36000) NTHETA= 3598(MAXT= 36000) NGRP= 638(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= 2652(MAXA= 36000) NBOND= 2351(MAXB= 36000) NTHETA= 3389(MAXT= 36000) NGRP= 429(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= 3300(MAXA= 36000) NBOND= 2783(MAXB= 36000) NTHETA= 3605(MAXT= 36000) NGRP= 645(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= 2856(MAXA= 36000) NBOND= 2487(MAXB= 36000) NTHETA= 3457(MAXT= 36000) NGRP= 497(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= 3504(MAXA= 36000) NBOND= 2919(MAXB= 36000) NTHETA= 3673(MAXT= 36000) NGRP= 713(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= 3000(MAXA= 36000) NBOND= 2583(MAXB= 36000) NTHETA= 3505(MAXT= 36000) NGRP= 545(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= 3648(MAXA= 36000) NBOND= 3015(MAXB= 36000) NTHETA= 3721(MAXT= 36000) NGRP= 761(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= 3000(MAXA= 36000) NBOND= 2583(MAXB= 36000) NTHETA= 3505(MAXT= 36000) NGRP= 545(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= 3648(MAXA= 36000) NBOND= 3015(MAXB= 36000) NTHETA= 3721(MAXT= 36000) NGRP= 761(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= 3174(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 3563(MAXT= 36000) NGRP= 603(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= 3822(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 3779(MAXT= 36000) NGRP= 819(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= 3240(MAXA= 36000) NBOND= 2743(MAXB= 36000) NTHETA= 3585(MAXT= 36000) NGRP= 625(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= 3888(MAXA= 36000) NBOND= 3175(MAXB= 36000) NTHETA= 3801(MAXT= 36000) NGRP= 841(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= 3426(MAXA= 36000) NBOND= 2867(MAXB= 36000) NTHETA= 3647(MAXT= 36000) NGRP= 687(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= 4074(MAXA= 36000) NBOND= 3299(MAXB= 36000) NTHETA= 3863(MAXT= 36000) NGRP= 903(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= 3450(MAXA= 36000) NBOND= 2883(MAXB= 36000) NTHETA= 3655(MAXT= 36000) NGRP= 695(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= 4098(MAXA= 36000) NBOND= 3315(MAXB= 36000) NTHETA= 3871(MAXT= 36000) NGRP= 911(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4158(MAXA= 36000) NBOND= 3355(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 931(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= 3699(MAXA= 36000) NBOND= 3049(MAXB= 36000) NTHETA= 3738(MAXT= 36000) NGRP= 778(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= 4347(MAXA= 36000) NBOND= 3481(MAXB= 36000) NTHETA= 3954(MAXT= 36000) NGRP= 994(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= 3924(MAXA= 36000) NBOND= 3199(MAXB= 36000) NTHETA= 3813(MAXT= 36000) NGRP= 853(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3945(MAXA= 36000) NBOND= 3213(MAXB= 36000) NTHETA= 3820(MAXT= 36000) NGRP= 860(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= 4593(MAXA= 36000) NBOND= 3645(MAXB= 36000) NTHETA= 4036(MAXT= 36000) NGRP= 1076(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= 3945(MAXA= 36000) NBOND= 3213(MAXB= 36000) NTHETA= 3820(MAXT= 36000) NGRP= 860(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= 4593(MAXA= 36000) NBOND= 3645(MAXB= 36000) NTHETA= 4036(MAXT= 36000) NGRP= 1076(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= 3945(MAXA= 36000) NBOND= 3213(MAXB= 36000) NTHETA= 3820(MAXT= 36000) NGRP= 860(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= 4593(MAXA= 36000) NBOND= 3645(MAXB= 36000) NTHETA= 4036(MAXT= 36000) NGRP= 1076(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= 3945(MAXA= 36000) NBOND= 3213(MAXB= 36000) NTHETA= 3820(MAXT= 36000) NGRP= 860(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= 4593(MAXA= 36000) NBOND= 3645(MAXB= 36000) NTHETA= 4036(MAXT= 36000) NGRP= 1076(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= 3945(MAXA= 36000) NBOND= 3213(MAXB= 36000) NTHETA= 3820(MAXT= 36000) NGRP= 860(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= 4593(MAXA= 36000) NBOND= 3645(MAXB= 36000) NTHETA= 4036(MAXT= 36000) NGRP= 1076(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= 3963(MAXA= 36000) NBOND= 3225(MAXB= 36000) NTHETA= 3826(MAXT= 36000) NGRP= 866(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4122(MAXA= 36000) NBOND= 3331(MAXB= 36000) NTHETA= 3879(MAXT= 36000) NGRP= 919(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= 4770(MAXA= 36000) NBOND= 3763(MAXB= 36000) NTHETA= 4095(MAXT= 36000) NGRP= 1135(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= 4185(MAXA= 36000) NBOND= 3373(MAXB= 36000) NTHETA= 3900(MAXT= 36000) NGRP= 940(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= 4833(MAXA= 36000) NBOND= 3805(MAXB= 36000) NTHETA= 4116(MAXT= 36000) NGRP= 1156(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= 4185(MAXA= 36000) NBOND= 3373(MAXB= 36000) NTHETA= 3900(MAXT= 36000) NGRP= 940(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= 4833(MAXA= 36000) NBOND= 3805(MAXB= 36000) NTHETA= 4116(MAXT= 36000) NGRP= 1156(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4926(MAXA= 36000) NBOND= 3867(MAXB= 36000) NTHETA= 4147(MAXT= 36000) NGRP= 1187(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= 4479(MAXA= 36000) NBOND= 3569(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1038(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= 5127(MAXA= 36000) NBOND= 4001(MAXB= 36000) NTHETA= 4214(MAXT= 36000) NGRP= 1254(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= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(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= 5298(MAXA= 36000) NBOND= 4115(MAXB= 36000) NTHETA= 4271(MAXT= 36000) NGRP= 1311(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= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(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= 5298(MAXA= 36000) NBOND= 4115(MAXB= 36000) NTHETA= 4271(MAXT= 36000) NGRP= 1311(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= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(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= 5298(MAXA= 36000) NBOND= 4115(MAXB= 36000) NTHETA= 4271(MAXT= 36000) NGRP= 1311(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= 4740(MAXA= 36000) NBOND= 3743(MAXB= 36000) NTHETA= 4085(MAXT= 36000) NGRP= 1125(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= 5388(MAXA= 36000) NBOND= 4175(MAXB= 36000) NTHETA= 4301(MAXT= 36000) NGRP= 1341(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(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= 5472(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 1369(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(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= 5472(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 1369(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(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= 5472(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 1369(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(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= 5472(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 1369(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(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= 5472(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 1369(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(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= 5472(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 1369(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(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= 5472(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 1369(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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 4827 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/9/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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4827 SELRPN: 1 atoms have been selected out of 4827 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 NOE>assign (resid 11 and name HN ) (resid 11 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.050 SELRPN: 2 atoms have been selected out of 4827 SELRPN: 1 atoms have been selected out of 4827 NOE>assign (resid 7 and name HN ) (resid 86 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4827 SELRPN: 2 atoms have been selected out of 4827 NOE>assign (resid 7 and name HN ) (resid 88 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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/9/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4827 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3150 atoms have been selected out of 4827 SELRPN: 3150 atoms have been selected out of 4827 SELRPN: 3150 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4827 SELRPN: 1677 atoms have been selected out of 4827 SELRPN: 1677 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9450 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12547 exclusions, 4287 interactions(1-4) and 8260 GB exclusions NBONDS: found 466349 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8757.030 grad(E)=17.542 E(BOND)=290.366 E(ANGL)=227.268 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=955.248 E(ELEC)=-10971.473 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8844.022 grad(E)=16.530 E(BOND)=295.667 E(ANGL)=234.889 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=947.077 E(ELEC)=-11063.216 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8949.993 grad(E)=16.277 E(BOND)=370.369 E(ANGL)=340.166 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=924.790 E(ELEC)=-11326.879 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9093.247 grad(E)=15.562 E(BOND)=478.342 E(ANGL)=274.136 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=906.480 E(ELEC)=-11493.766 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9154.118 grad(E)=15.762 E(BOND)=676.532 E(ANGL)=234.695 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=886.744 E(ELEC)=-11693.650 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9349.442 grad(E)=15.522 E(BOND)=712.038 E(ANGL)=236.649 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=888.779 E(ELEC)=-11928.469 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9475.989 grad(E)=16.612 E(BOND)=971.372 E(ANGL)=253.723 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=904.763 E(ELEC)=-12347.408 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9801.946 grad(E)=18.245 E(BOND)=841.639 E(ANGL)=303.348 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=945.008 E(ELEC)=-12633.503 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9801.986 grad(E)=18.310 E(BOND)=841.498 E(ANGL)=305.826 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=945.746 E(ELEC)=-12636.617 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10137.842 grad(E)=17.046 E(BOND)=822.864 E(ANGL)=300.684 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=989.991 E(ELEC)=-12992.942 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10140.329 grad(E)=16.756 E(BOND)=815.369 E(ANGL)=284.433 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=984.506 E(ELEC)=-12966.199 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10264.241 grad(E)=15.951 E(BOND)=615.523 E(ANGL)=265.632 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=975.383 E(ELEC)=-12862.340 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10269.728 grad(E)=15.561 E(BOND)=640.487 E(ANGL)=251.722 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=976.673 E(ELEC)=-12880.171 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10327.241 grad(E)=15.272 E(BOND)=566.418 E(ANGL)=237.755 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=973.492 E(ELEC)=-12846.467 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10344.421 grad(E)=15.507 E(BOND)=517.287 E(ANGL)=241.183 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=971.012 E(ELEC)=-12815.464 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10393.882 grad(E)=15.765 E(BOND)=460.182 E(ANGL)=315.042 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=957.706 E(ELEC)=-12868.372 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10397.816 grad(E)=15.461 E(BOND)=469.735 E(ANGL)=287.723 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=960.250 E(ELEC)=-12857.085 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10476.685 grad(E)=15.364 E(BOND)=432.668 E(ANGL)=284.654 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=955.414 E(ELEC)=-12890.981 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-10562.225 grad(E)=16.058 E(BOND)=430.977 E(ANGL)=289.140 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=954.344 E(ELEC)=-12978.248 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10742.846 grad(E)=16.335 E(BOND)=556.416 E(ANGL)=268.908 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=940.242 E(ELEC)=-13249.973 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10744.627 grad(E)=16.541 E(BOND)=578.819 E(ANGL)=274.803 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=940.396 E(ELEC)=-13280.205 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10815.091 grad(E)=16.353 E(BOND)=843.479 E(ANGL)=279.348 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=919.319 E(ELEC)=-13598.798 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10858.717 grad(E)=15.324 E(BOND)=711.360 E(ANGL)=240.907 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=924.887 E(ELEC)=-13477.432 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10894.274 grad(E)=15.188 E(BOND)=664.989 E(ANGL)=240.401 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=921.789 E(ELEC)=-13463.014 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10916.504 grad(E)=15.384 E(BOND)=618.164 E(ANGL)=246.275 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=917.199 E(ELEC)=-13439.703 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466601 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10962.287 grad(E)=15.846 E(BOND)=561.702 E(ANGL)=280.095 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=926.929 E(ELEC)=-13472.574 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10964.712 grad(E)=15.562 E(BOND)=569.719 E(ANGL)=265.701 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=924.826 E(ELEC)=-13466.519 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11036.369 grad(E)=15.488 E(BOND)=534.566 E(ANGL)=273.119 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=944.931 E(ELEC)=-13530.547 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-11056.811 grad(E)=15.878 E(BOND)=530.398 E(ANGL)=294.796 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=970.335 E(ELEC)=-13593.901 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-11095.099 grad(E)=16.186 E(BOND)=513.139 E(ANGL)=271.306 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=991.508 E(ELEC)=-13612.613 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-11114.379 grad(E)=15.351 E(BOND)=514.755 E(ANGL)=252.063 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=982.843 E(ELEC)=-13605.601 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11156.603 grad(E)=15.206 E(BOND)=528.471 E(ANGL)=247.354 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=989.986 E(ELEC)=-13663.975 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-11209.403 grad(E)=15.602 E(BOND)=626.664 E(ANGL)=260.112 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=1020.849 E(ELEC)=-13858.588 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-11202.835 grad(E)=16.654 E(BOND)=806.021 E(ANGL)=295.925 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=1079.887 E(ELEC)=-14126.229 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-11258.092 grad(E)=15.401 E(BOND)=691.231 E(ANGL)=251.993 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=1045.156 E(ELEC)=-13988.033 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11314.487 grad(E)=15.260 E(BOND)=621.226 E(ANGL)=242.772 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=1057.974 E(ELEC)=-13978.020 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-11332.958 grad(E)=15.622 E(BOND)=574.163 E(ANGL)=247.804 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=1071.863 E(ELEC)=-13968.350 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-11392.799 grad(E)=15.631 E(BOND)=533.642 E(ANGL)=278.495 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=1096.144 E(ELEC)=-14042.641 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-11396.307 grad(E)=15.403 E(BOND)=536.474 E(ANGL)=263.324 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=1091.007 E(ELEC)=-14028.673 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11445.929 grad(E)=15.248 E(BOND)=483.576 E(ANGL)=264.233 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=1070.507 E(ELEC)=-14005.806 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4827 X-PLOR> vector do (refx=x) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1899 atoms have been selected out of 4827 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4827 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4827 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4827 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4827 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4827 SELRPN: 0 atoms have been selected out of 4827 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14481 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12547 exclusions, 4287 interactions(1-4) and 8260 GB exclusions NBONDS: found 466981 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 =-11445.929 grad(E)=15.248 E(BOND)=483.576 E(ANGL)=264.233 | | E(DIHE)=709.168 E(IMPR)=4.087 E(VDW )=1070.507 E(ELEC)=-14005.806 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11424.730 grad(E)=14.997 E(BOND)=472.381 E(ANGL)=262.844 | | E(DIHE)=709.118 E(IMPR)=40.420 E(VDW )=1068.702 E(ELEC)=-14006.425 | | E(HARM)=0.001 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=24.737 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11447.526 grad(E)=15.213 E(BOND)=482.388 E(ANGL)=264.087 | | E(DIHE)=709.163 E(IMPR)=4.092 E(VDW )=1070.317 E(ELEC)=-14005.871 | | E(HARM)=0.000 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=24.778 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11418.036 grad(E)=15.143 E(BOND)=477.355 E(ANGL)=263.463 | | E(DIHE)=709.140 E(IMPR)=40.381 E(VDW )=1069.509 E(ELEC)=-14006.148 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=24.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11447.845 grad(E)=15.206 E(BOND)=482.150 E(ANGL)=264.057 | | E(DIHE)=709.161 E(IMPR)=4.093 E(VDW )=1070.279 E(ELEC)=-14005.884 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.777 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11414.822 grad(E)=15.213 E(BOND)=479.746 E(ANGL)=263.760 | | E(DIHE)=709.151 E(IMPR)=40.363 E(VDW )=1069.894 E(ELEC)=-14006.016 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11447.918 grad(E)=15.204 E(BOND)=482.097 E(ANGL)=264.051 | | E(DIHE)=709.161 E(IMPR)=4.094 E(VDW )=1070.271 E(ELEC)=-14005.887 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.777 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11449.501 grad(E)=15.170 E(BOND)=480.920 E(ANGL)=263.905 | | E(DIHE)=709.156 E(IMPR)=4.099 E(VDW )=1070.082 E(ELEC)=-14005.952 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=24.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.292 grad(E)=15.153 E(BOND)=480.332 E(ANGL)=263.832 | | E(DIHE)=709.153 E(IMPR)=4.102 E(VDW )=1069.988 E(ELEC)=-14005.984 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.770 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.687 grad(E)=15.144 E(BOND)=480.039 E(ANGL)=263.796 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.941 E(ELEC)=-14006.000 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11414.626 grad(E)=15.217 E(BOND)=479.892 E(ANGL)=263.778 | | E(DIHE)=709.152 E(IMPR)=40.362 E(VDW )=1069.918 E(ELEC)=-14006.008 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.687 grad(E)=15.144 E(BOND)=480.039 E(ANGL)=263.796 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.941 E(ELEC)=-14006.000 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11414.527 grad(E)=15.219 E(BOND)=479.966 E(ANGL)=263.787 | | E(DIHE)=709.152 E(IMPR)=40.361 E(VDW )=1069.929 E(ELEC)=-14006.004 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.687 grad(E)=15.144 E(BOND)=480.039 E(ANGL)=263.796 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.941 E(ELEC)=-14006.000 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11414.478 grad(E)=15.221 E(BOND)=480.002 E(ANGL)=263.791 | | E(DIHE)=709.152 E(IMPR)=40.361 E(VDW )=1069.935 E(ELEC)=-14006.002 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.687 grad(E)=15.144 E(BOND)=480.039 E(ANGL)=263.796 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.941 E(ELEC)=-14006.000 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11414.454 grad(E)=15.221 E(BOND)=480.020 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=40.361 E(VDW )=1069.938 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.687 grad(E)=15.144 E(BOND)=480.039 E(ANGL)=263.796 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.941 E(ELEC)=-14006.000 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.699 grad(E)=15.144 E(BOND)=480.030 E(ANGL)=263.795 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.940 E(ELEC)=-14006.000 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11414.447 grad(E)=15.221 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=40.361 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.699 grad(E)=15.144 E(BOND)=480.030 E(ANGL)=263.795 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.940 E(ELEC)=-14006.000 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.702 grad(E)=15.144 E(BOND)=480.027 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.704 grad(E)=15.144 E(BOND)=480.026 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.026 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11414.447 grad(E)=15.221 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=40.361 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11414.447 grad(E)=15.221 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=40.361 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11414.447 grad(E)=15.221 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=40.361 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11414.447 grad(E)=15.221 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=40.361 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11414.447 grad(E)=15.221 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=40.361 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14481 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11429.392 grad(E)=14.895 E(BOND)=468.935 E(ANGL)=262.411 | | E(DIHE)=709.103 E(IMPR)=40.447 E(VDW )=1068.130 E(ELEC)=-14006.623 | | E(HARM)=0.001 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=24.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11416.019 grad(E)=15.187 E(BOND)=478.857 E(ANGL)=263.649 | | E(DIHE)=709.147 E(IMPR)=40.370 E(VDW )=1069.750 E(ELEC)=-14006.066 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=24.764 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11414.464 grad(E)=15.221 E(BOND)=480.013 E(ANGL)=263.793 | | E(DIHE)=709.152 E(IMPR)=40.361 E(VDW )=1069.937 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11414.447 grad(E)=15.222 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=40.361 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11414.447 grad(E)=15.222 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=40.361 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11414.447 grad(E)=15.222 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=40.361 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11414.447 grad(E)=15.222 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=40.361 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11414.447 grad(E)=15.222 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=40.361 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11414.447 grad(E)=15.222 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=40.361 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11414.447 grad(E)=15.222 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=40.361 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11414.447 grad(E)=15.222 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=40.361 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11414.447 grad(E)=15.222 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=40.361 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4827 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4827 atoms have been selected out of 4827 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1899 atoms have been selected out of 4827 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82017 -9.51817 20.27909 velocity [A/ps] : 0.00827 -0.01534 -0.00802 ang. mom. [amu A/ps] : 142328.65653 11733.01436 -17913.30386 kin. ener. [Kcal/mol] : 0.10611 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82017 -9.51817 20.27909 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)=-10056.738 E(kin)=1393.967 temperature=96.882 | | Etotal =-11450.705 grad(E)=15.144 E(BOND)=480.025 E(ANGL)=263.794 | | E(DIHE)=709.152 E(IMPR)=4.103 E(VDW )=1069.939 E(ELEC)=-14006.001 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10066.228 E(kin)=1494.509 temperature=103.870 | | Etotal =-11560.737 grad(E)=14.957 E(BOND)=684.174 E(ANGL)=475.109 | | E(DIHE)=684.618 E(IMPR)=83.905 E(VDW )=653.403 E(ELEC)=-14810.506 | | E(HARM)=645.164 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=19.916 | | 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)=-9933.687 E(kin)=1463.219 temperature=101.695 | | Etotal =-11396.906 grad(E)=15.436 E(BOND)=630.457 E(ANGL)=405.100 | | E(DIHE)=693.778 E(IMPR)=90.823 E(VDW )=672.637 E(ELEC)=-14472.648 | | E(HARM)=565.636 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=13.116 | | 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 50 steps ----------------------- | E(kin)+E(total)=49.192 E(kin)=87.991 temperature=6.115 | | Etotal =109.582 grad(E)=1.324 E(BOND)=79.776 E(ANGL)=52.195 | | E(DIHE)=7.227 E(IMPR)=14.553 E(VDW )=117.960 E(ELEC)=218.546 | | E(HARM)=251.661 E(CDIH)=1.566 E(NCS )=0.000 E(NOE )=5.331 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10367.999 E(kin)=1462.356 temperature=101.635 | | Etotal =-11830.355 grad(E)=15.286 E(BOND)=679.394 E(ANGL)=469.433 | | E(DIHE)=671.489 E(IMPR)=105.727 E(VDW )=660.400 E(ELEC)=-15100.333 | | E(HARM)=670.528 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=8.469 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10229.238 E(kin)=1489.223 temperature=103.503 | | Etotal =-11718.461 grad(E)=14.763 E(BOND)=630.915 E(ANGL)=453.031 | | E(DIHE)=677.183 E(IMPR)=98.873 E(VDW )=658.740 E(ELEC)=-14940.876 | | E(HARM)=684.823 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=12.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.601 E(kin)=52.575 temperature=3.654 | | Etotal =92.440 grad(E)=0.966 E(BOND)=76.488 E(ANGL)=28.218 | | E(DIHE)=3.554 E(IMPR)=7.375 E(VDW )=12.441 E(ELEC)=87.360 | | E(HARM)=11.828 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=2.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10081.463 E(kin)=1476.221 temperature=102.599 | | Etotal =-11557.683 grad(E)=15.099 E(BOND)=630.686 E(ANGL)=429.065 | | E(DIHE)=685.481 E(IMPR)=94.848 E(VDW )=665.689 E(ELEC)=-14706.762 | | E(HARM)=625.229 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=12.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.662 E(kin)=73.636 temperature=5.118 | | Etotal =190.069 grad(E)=1.207 E(BOND)=78.150 E(ANGL)=48.318 | | E(DIHE)=10.064 E(IMPR)=12.218 E(VDW )=84.160 E(ELEC)=287.239 | | E(HARM)=187.851 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=4.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10438.771 E(kin)=1499.640 temperature=104.227 | | Etotal =-11938.411 grad(E)=14.020 E(BOND)=549.152 E(ANGL)=381.988 | | E(DIHE)=681.532 E(IMPR)=95.228 E(VDW )=648.216 E(ELEC)=-14943.889 | | E(HARM)=632.141 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=12.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10423.031 E(kin)=1450.838 temperature=100.835 | | Etotal =-11873.870 grad(E)=14.285 E(BOND)=602.900 E(ANGL)=433.165 | | E(DIHE)=677.990 E(IMPR)=108.722 E(VDW )=658.477 E(ELEC)=-14990.104 | | E(HARM)=616.933 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=13.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.402 E(kin)=46.435 temperature=3.227 | | Etotal =46.127 grad(E)=0.892 E(BOND)=73.176 E(ANGL)=31.498 | | E(DIHE)=5.225 E(IMPR)=9.667 E(VDW )=20.198 E(ELEC)=54.874 | | E(HARM)=22.470 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=2.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10195.319 E(kin)=1467.760 temperature=102.011 | | Etotal =-11663.079 grad(E)=14.828 E(BOND)=621.424 E(ANGL)=430.432 | | E(DIHE)=682.984 E(IMPR)=99.473 E(VDW )=663.285 E(ELEC)=-14801.209 | | E(HARM)=622.464 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=13.023 | | 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 150 steps ----------------------- | E(kin)+E(total)=209.056 E(kin)=66.909 temperature=4.650 | | Etotal =216.817 grad(E)=1.176 E(BOND)=77.641 E(ANGL)=43.484 | | E(DIHE)=9.439 E(IMPR)=13.170 E(VDW )=69.782 E(ELEC)=271.751 | | E(HARM)=153.977 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=3.661 | | 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 467659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10472.873 E(kin)=1397.952 temperature=97.159 | | Etotal =-11870.825 grad(E)=13.977 E(BOND)=560.548 E(ANGL)=416.987 | | E(DIHE)=692.014 E(IMPR)=81.855 E(VDW )=645.832 E(ELEC)=-14893.340 | | E(HARM)=603.954 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=15.546 | | 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)=-10473.151 E(kin)=1442.364 temperature=100.246 | | Etotal =-11915.515 grad(E)=14.160 E(BOND)=584.057 E(ANGL)=401.503 | | E(DIHE)=690.420 E(IMPR)=90.492 E(VDW )=645.360 E(ELEC)=-14948.407 | | E(HARM)=605.055 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=12.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.637 E(kin)=38.582 temperature=2.682 | | Etotal =36.857 grad(E)=0.712 E(BOND)=74.157 E(ANGL)=16.350 | | E(DIHE)=4.664 E(IMPR)=4.916 E(VDW )=6.191 E(ELEC)=58.765 | | E(HARM)=11.830 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=2.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10264.777 E(kin)=1461.411 temperature=101.570 | | Etotal =-11726.188 grad(E)=14.661 E(BOND)=612.082 E(ANGL)=423.200 | | E(DIHE)=684.843 E(IMPR)=97.227 E(VDW )=658.803 E(ELEC)=-14838.009 | | E(HARM)=618.112 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=12.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=217.439 E(kin)=62.054 temperature=4.313 | | Etotal =218.048 grad(E)=1.117 E(BOND)=78.471 E(ANGL)=40.520 | | E(DIHE)=9.090 E(IMPR)=12.298 E(VDW )=61.008 E(ELEC)=245.586 | | E(HARM)=133.692 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=3.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82000 -9.52044 20.27890 velocity [A/ps] : -0.02217 0.00809 -0.01107 ang. mom. [amu A/ps] : -19122.88048-154515.60263-111530.30969 kin. ener. [Kcal/mol] : 0.19599 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: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1899 atoms have been selected out of 4827 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82000 -9.52044 20.27890 velocity [A/ps] : 0.03593 0.00209 0.02223 ang. mom. [amu A/ps] : -38921.58245 67312.99040 -78473.06372 kin. ener. [Kcal/mol] : 0.51611 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82000 -9.52044 20.27890 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)=-9588.147 E(kin)=2886.633 temperature=200.624 | | Etotal =-12474.780 grad(E)=13.823 E(BOND)=560.548 E(ANGL)=416.987 | | E(DIHE)=692.014 E(IMPR)=81.855 E(VDW )=645.832 E(ELEC)=-14893.340 | | E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=15.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7807.691 E(kin)=2684.494 temperature=186.575 | | Etotal =-10492.185 grad(E)=23.560 E(BOND)=1233.433 E(ANGL)=819.821 | | E(DIHE)=677.093 E(IMPR)=125.746 E(VDW )=551.870 E(ELEC)=-14951.031 | | E(HARM)=1024.624 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=22.291 | | 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)=-8490.469 E(kin)=2588.706 temperature=179.918 | | Etotal =-11079.175 grad(E)=20.929 E(BOND)=991.507 E(ANGL)=692.525 | | E(DIHE)=686.888 E(IMPR)=105.801 E(VDW )=588.773 E(ELEC)=-14965.513 | | E(HARM)=800.912 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=14.144 | | 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)=573.367 E(kin)=193.002 temperature=13.414 | | Etotal =477.524 grad(E)=2.101 E(BOND)=125.642 E(ANGL)=99.898 | | E(DIHE)=6.141 E(IMPR)=14.467 E(VDW )=40.972 E(ELEC)=67.132 | | E(HARM)=370.519 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=4.225 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7853.012 E(kin)=2767.525 temperature=192.346 | | Etotal =-10620.536 grad(E)=23.763 E(BOND)=1159.148 E(ANGL)=867.224 | | E(DIHE)=674.574 E(IMPR)=119.162 E(VDW )=658.882 E(ELEC)=-15094.314 | | E(HARM)=978.355 E(CDIH)=6.442 E(NCS )=0.000 E(NOE )=9.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7837.889 E(kin)=2888.894 temperature=200.781 | | Etotal =-10726.783 grad(E)=22.259 E(BOND)=1080.637 E(ANGL)=788.857 | | E(DIHE)=678.036 E(IMPR)=120.641 E(VDW )=594.195 E(ELEC)=-14949.031 | | E(HARM)=937.382 E(CDIH)=6.484 E(NCS )=0.000 E(NOE )=16.017 | | 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)=26.786 E(kin)=127.901 temperature=8.889 | | Etotal =123.696 grad(E)=1.378 E(BOND)=109.391 E(ANGL)=69.217 | | E(DIHE)=1.851 E(IMPR)=4.748 E(VDW )=37.037 E(ELEC)=85.417 | | E(HARM)=24.772 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=3.432 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8164.179 E(kin)=2738.800 temperature=190.350 | | Etotal =-10902.979 grad(E)=21.594 E(BOND)=1036.072 E(ANGL)=740.691 | | E(DIHE)=682.462 E(IMPR)=113.221 E(VDW )=591.484 E(ELEC)=-14957.272 | | E(HARM)=869.147 E(CDIH)=6.136 E(NCS )=0.000 E(NOE )=15.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=520.768 E(kin)=222.109 temperature=15.437 | | Etotal =390.781 grad(E)=1.897 E(BOND)=125.945 E(ANGL)=98.515 | | E(DIHE)=6.337 E(IMPR)=13.076 E(VDW )=39.148 E(ELEC)=77.261 | | E(HARM)=271.302 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=3.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7874.927 E(kin)=2933.557 temperature=203.885 | | Etotal =-10808.484 grad(E)=21.450 E(BOND)=1011.500 E(ANGL)=743.221 | | E(DIHE)=686.278 E(IMPR)=109.140 E(VDW )=550.121 E(ELEC)=-14858.886 | | E(HARM)=928.997 E(CDIH)=6.102 E(NCS )=0.000 E(NOE )=15.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7885.402 E(kin)=2884.425 temperature=200.471 | | Etotal =-10769.827 grad(E)=22.096 E(BOND)=1066.748 E(ANGL)=770.567 | | E(DIHE)=681.707 E(IMPR)=109.945 E(VDW )=597.857 E(ELEC)=-14912.971 | | E(HARM)=896.431 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=13.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.498 E(kin)=109.367 temperature=7.601 | | Etotal =108.799 grad(E)=1.117 E(BOND)=104.553 E(ANGL)=56.945 | | E(DIHE)=5.153 E(IMPR)=3.348 E(VDW )=28.676 E(ELEC)=70.996 | | E(HARM)=37.728 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=3.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8071.254 E(kin)=2787.341 temperature=193.723 | | Etotal =-10858.595 grad(E)=21.761 E(BOND)=1046.298 E(ANGL)=750.650 | | E(DIHE)=682.210 E(IMPR)=112.129 E(VDW )=593.608 E(ELEC)=-14942.505 | | E(HARM)=878.242 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=14.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=445.576 E(kin)=203.931 temperature=14.173 | | Etotal =331.198 grad(E)=1.694 E(BOND)=120.115 E(ANGL)=88.031 | | E(DIHE)=5.979 E(IMPR)=10.959 E(VDW )=36.123 E(ELEC)=78.076 | | E(HARM)=222.957 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=3.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7917.218 E(kin)=2840.956 temperature=197.450 | | Etotal =-10758.174 grad(E)=22.200 E(BOND)=1051.056 E(ANGL)=712.362 | | E(DIHE)=695.708 E(IMPR)=86.327 E(VDW )=679.416 E(ELEC)=-14802.213 | | E(HARM)=791.675 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=22.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7891.382 E(kin)=2884.863 temperature=200.501 | | Etotal =-10776.245 grad(E)=22.131 E(BOND)=1050.432 E(ANGL)=752.571 | | E(DIHE)=690.091 E(IMPR)=104.858 E(VDW )=570.841 E(ELEC)=-14855.463 | | E(HARM)=887.374 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=17.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.558 E(kin)=77.128 temperature=5.360 | | Etotal =74.462 grad(E)=0.774 E(BOND)=93.341 E(ANGL)=42.339 | | E(DIHE)=3.572 E(IMPR)=6.833 E(VDW )=43.869 E(ELEC)=65.776 | | E(HARM)=40.665 E(CDIH)=1.309 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)=-8026.286 E(kin)=2811.722 temperature=195.418 | | Etotal =-10838.007 grad(E)=21.854 E(BOND)=1047.331 E(ANGL)=751.130 | | E(DIHE)=684.180 E(IMPR)=110.311 E(VDW )=587.916 E(ELEC)=-14920.744 | | E(HARM)=880.525 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=15.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=393.721 E(kin)=185.638 temperature=12.902 | | Etotal =291.422 grad(E)=1.526 E(BOND)=114.027 E(ANGL)=79.126 | | E(DIHE)=6.454 E(IMPR)=10.567 E(VDW )=39.458 E(ELEC)=84.107 | | E(HARM)=194.194 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=3.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.81712 -9.51765 20.27785 velocity [A/ps] : 0.02408 0.02993 -0.02591 ang. mom. [amu A/ps] :-157842.96916 -38969.79668-138490.85009 kin. ener. [Kcal/mol] : 0.61917 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: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1899 atoms have been selected out of 4827 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.81712 -9.51765 20.27785 velocity [A/ps] : -0.02111 0.01619 -0.01317 ang. mom. [amu A/ps] : 176833.21984 -67475.85450 21424.73864 kin. ener. [Kcal/mol] : 0.25418 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.81712 -9.51765 20.27785 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)=-7193.396 E(kin)=4356.453 temperature=302.778 | | Etotal =-11549.849 grad(E)=21.801 E(BOND)=1051.056 E(ANGL)=712.362 | | E(DIHE)=695.708 E(IMPR)=86.327 E(VDW )=679.416 E(ELEC)=-14802.213 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=22.673 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5002.647 E(kin)=4211.417 temperature=292.698 | | Etotal =-9214.064 grad(E)=28.909 E(BOND)=1689.657 E(ANGL)=1129.914 | | E(DIHE)=694.999 E(IMPR)=134.319 E(VDW )=546.770 E(ELEC)=-14764.301 | | E(HARM)=1328.422 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=20.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5905.172 E(kin)=3958.653 temperature=275.131 | | Etotal =-9863.825 grad(E)=27.086 E(BOND)=1479.465 E(ANGL)=1007.804 | | E(DIHE)=694.484 E(IMPR)=115.480 E(VDW )=633.677 E(ELEC)=-14877.787 | | E(HARM)=1055.613 E(CDIH)=6.438 E(NCS )=0.000 E(NOE )=21.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=727.719 E(kin)=200.440 temperature=13.931 | | Etotal =631.999 grad(E)=1.713 E(BOND)=140.444 E(ANGL)=109.469 | | E(DIHE)=4.519 E(IMPR)=10.761 E(VDW )=67.597 E(ELEC)=106.766 | | E(HARM)=475.353 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=2.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5081.875 E(kin)=4252.277 temperature=295.538 | | Etotal =-9334.152 grad(E)=29.774 E(BOND)=1705.394 E(ANGL)=1221.727 | | E(DIHE)=682.934 E(IMPR)=141.821 E(VDW )=636.787 E(ELEC)=-14976.089 | | E(HARM)=1229.406 E(CDIH)=6.355 E(NCS )=0.000 E(NOE )=17.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5017.770 E(kin)=4332.562 temperature=301.118 | | Etotal =-9350.332 grad(E)=28.619 E(BOND)=1615.672 E(ANGL)=1124.305 | | E(DIHE)=688.283 E(IMPR)=140.402 E(VDW )=584.590 E(ELEC)=-14745.386 | | E(HARM)=1215.807 E(CDIH)=8.866 E(NCS )=0.000 E(NOE )=17.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.885 E(kin)=110.076 temperature=7.650 | | Etotal =113.379 grad(E)=1.055 E(BOND)=107.008 E(ANGL)=66.279 | | E(DIHE)=3.142 E(IMPR)=3.687 E(VDW )=19.266 E(ELEC)=102.028 | | E(HARM)=28.119 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=1.452 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5461.471 E(kin)=4145.608 temperature=288.124 | | Etotal =-9607.079 grad(E)=27.852 E(BOND)=1547.569 E(ANGL)=1066.055 | | E(DIHE)=691.384 E(IMPR)=127.941 E(VDW )=609.133 E(ELEC)=-14811.587 | | E(HARM)=1135.710 E(CDIH)=7.652 E(NCS )=0.000 E(NOE )=19.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=679.805 E(kin)=247.181 temperature=17.179 | | Etotal =521.592 grad(E)=1.616 E(BOND)=142.217 E(ANGL)=107.616 | | E(DIHE)=4.976 E(IMPR)=14.831 E(VDW )=55.432 E(ELEC)=123.640 | | E(HARM)=346.108 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=2.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5122.679 E(kin)=4292.935 temperature=298.364 | | Etotal =-9415.613 grad(E)=28.296 E(BOND)=1553.304 E(ANGL)=1116.081 | | E(DIHE)=682.999 E(IMPR)=126.499 E(VDW )=623.761 E(ELEC)=-14739.082 | | E(HARM)=1197.066 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=16.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5105.819 E(kin)=4322.504 temperature=300.419 | | Etotal =-9428.323 grad(E)=28.451 E(BOND)=1599.036 E(ANGL)=1122.689 | | E(DIHE)=684.166 E(IMPR)=125.688 E(VDW )=643.383 E(ELEC)=-14806.264 | | E(HARM)=1174.399 E(CDIH)=8.775 E(NCS )=0.000 E(NOE )=19.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.900 E(kin)=89.900 temperature=6.248 | | Etotal =91.204 grad(E)=0.837 E(BOND)=104.946 E(ANGL)=59.422 | | E(DIHE)=3.421 E(IMPR)=4.825 E(VDW )=20.954 E(ELEC)=77.169 | | E(HARM)=30.246 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=3.022 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5342.920 E(kin)=4204.573 temperature=292.223 | | Etotal =-9547.493 grad(E)=28.052 E(BOND)=1564.725 E(ANGL)=1084.933 | | E(DIHE)=688.978 E(IMPR)=127.190 E(VDW )=620.550 E(ELEC)=-14809.813 | | E(HARM)=1148.606 E(CDIH)=8.026 E(NCS )=0.000 E(NOE )=19.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=580.066 E(kin)=224.455 temperature=15.600 | | Etotal =437.316 grad(E)=1.433 E(BOND)=133.206 E(ANGL)=98.034 | | E(DIHE)=5.655 E(IMPR)=12.471 E(VDW )=49.553 E(ELEC)=110.375 | | E(HARM)=283.722 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=2.997 | | 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 467792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5188.378 E(kin)=4383.821 temperature=304.680 | | Etotal =-9572.198 grad(E)=27.745 E(BOND)=1474.622 E(ANGL)=1087.442 | | E(DIHE)=692.334 E(IMPR)=126.014 E(VDW )=641.832 E(ELEC)=-14695.818 | | E(HARM)=1073.568 E(CDIH)=8.616 E(NCS )=0.000 E(NOE )=19.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5114.420 E(kin)=4330.198 temperature=300.954 | | Etotal =-9444.617 grad(E)=28.445 E(BOND)=1584.874 E(ANGL)=1105.337 | | E(DIHE)=688.338 E(IMPR)=132.595 E(VDW )=609.648 E(ELEC)=-14783.483 | | E(HARM)=1190.823 E(CDIH)=8.674 E(NCS )=0.000 E(NOE )=18.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.530 E(kin)=67.463 temperature=4.689 | | Etotal =80.922 grad(E)=0.584 E(BOND)=94.630 E(ANGL)=37.369 | | E(DIHE)=2.851 E(IMPR)=5.332 E(VDW )=15.751 E(ELEC)=75.124 | | E(HARM)=58.023 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=3.849 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5285.795 E(kin)=4235.979 temperature=294.405 | | Etotal =-9521.774 grad(E)=28.150 E(BOND)=1569.762 E(ANGL)=1090.034 | | E(DIHE)=688.818 E(IMPR)=128.541 E(VDW )=617.824 E(ELEC)=-14803.230 | | E(HARM)=1159.160 E(CDIH)=8.188 E(NCS )=0.000 E(NOE )=19.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=512.347 E(kin)=204.651 temperature=14.223 | | Etotal =383.478 grad(E)=1.286 E(BOND)=124.991 E(ANGL)=87.379 | | E(DIHE)=5.109 E(IMPR)=11.368 E(VDW )=43.885 E(ELEC)=103.333 | | E(HARM)=248.092 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=3.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.81952 -9.51703 20.27700 velocity [A/ps] : 0.01416 -0.01443 -0.01034 ang. mom. [amu A/ps] : -51775.92192-110248.10852 140429.11848 kin. ener. [Kcal/mol] : 0.14877 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: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1899 atoms have been selected out of 4827 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.81952 -9.51703 20.27700 velocity [A/ps] : 0.01465 0.01547 0.03437 ang. mom. [amu A/ps] :-348711.01174-166210.69420 8146.92598 kin. ener. [Kcal/mol] : 0.47172 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.81952 -9.51703 20.27700 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)=-4912.068 E(kin)=5733.698 temperature=398.498 | | Etotal =-10645.766 grad(E)=27.273 E(BOND)=1474.622 E(ANGL)=1087.442 | | E(DIHE)=692.334 E(IMPR)=126.014 E(VDW )=641.832 E(ELEC)=-14695.818 | | E(HARM)=0.000 E(CDIH)=8.616 E(NCS )=0.000 E(NOE )=19.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2174.002 E(kin)=5554.525 temperature=386.046 | | Etotal =-7728.527 grad(E)=34.096 E(BOND)=2243.874 E(ANGL)=1490.063 | | E(DIHE)=684.252 E(IMPR)=153.744 E(VDW )=494.089 E(ELEC)=-14469.979 | | E(HARM)=1643.528 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=24.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3341.014 E(kin)=5304.472 temperature=368.667 | | Etotal =-8645.486 grad(E)=31.764 E(BOND)=1917.632 E(ANGL)=1360.667 | | E(DIHE)=685.035 E(IMPR)=140.296 E(VDW )=592.508 E(ELEC)=-14653.485 | | E(HARM)=1276.780 E(CDIH)=10.181 E(NCS )=0.000 E(NOE )=24.900 | | 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)=921.365 E(kin)=216.827 temperature=15.070 | | Etotal =819.147 grad(E)=1.555 E(BOND)=163.038 E(ANGL)=113.392 | | E(DIHE)=3.606 E(IMPR)=6.497 E(VDW )=71.317 E(ELEC)=156.286 | | E(HARM)=565.358 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=3.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2228.450 E(kin)=5720.599 temperature=397.588 | | Etotal =-7949.049 grad(E)=34.402 E(BOND)=2277.526 E(ANGL)=1535.403 | | E(DIHE)=685.709 E(IMPR)=158.221 E(VDW )=684.602 E(ELEC)=-14857.009 | | E(HARM)=1531.936 E(CDIH)=14.332 E(NCS )=0.000 E(NOE )=20.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2160.355 E(kin)=5770.241 temperature=401.038 | | Etotal =-7930.596 grad(E)=33.480 E(BOND)=2110.051 E(ANGL)=1495.155 | | E(DIHE)=683.519 E(IMPR)=151.588 E(VDW )=580.687 E(ELEC)=-14518.497 | | E(HARM)=1533.510 E(CDIH)=12.552 E(NCS )=0.000 E(NOE )=20.840 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.862 E(kin)=86.211 temperature=5.992 | | Etotal =93.145 grad(E)=0.656 E(BOND)=112.524 E(ANGL)=53.453 | | E(DIHE)=1.843 E(IMPR)=6.867 E(VDW )=66.740 E(ELEC)=140.734 | | E(HARM)=26.392 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=3.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2750.684 E(kin)=5537.357 temperature=384.853 | | Etotal =-8288.041 grad(E)=32.622 E(BOND)=2013.841 E(ANGL)=1427.911 | | E(DIHE)=684.277 E(IMPR)=145.942 E(VDW )=586.597 E(ELEC)=-14585.991 | | E(HARM)=1405.145 E(CDIH)=11.367 E(NCS )=0.000 E(NOE )=22.870 | | E(COUP)=0.000 E(CARB)=0.000 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)=879.480 E(kin)=285.409 temperature=19.836 | | Etotal =683.817 grad(E)=1.470 E(BOND)=169.935 E(ANGL)=111.262 | | E(DIHE)=2.962 E(IMPR)=8.750 E(VDW )=69.319 E(ELEC)=163.313 | | E(HARM)=420.286 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=3.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2246.392 E(kin)=5732.200 temperature=398.394 | | Etotal =-7978.591 grad(E)=33.295 E(BOND)=2044.501 E(ANGL)=1475.942 | | E(DIHE)=691.614 E(IMPR)=141.716 E(VDW )=525.969 E(ELEC)=-14346.540 | | E(HARM)=1453.506 E(CDIH)=13.806 E(NCS )=0.000 E(NOE )=20.895 | | 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)=-2291.513 E(kin)=5755.982 temperature=400.047 | | Etotal =-8047.495 grad(E)=33.280 E(BOND)=2070.418 E(ANGL)=1465.358 | | E(DIHE)=684.126 E(IMPR)=150.223 E(VDW )=604.425 E(ELEC)=-14512.746 | | E(HARM)=1461.033 E(CDIH)=12.353 E(NCS )=0.000 E(NOE )=17.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.217 E(kin)=68.254 temperature=4.744 | | Etotal =72.077 grad(E)=0.521 E(BOND)=101.777 E(ANGL)=52.147 | | E(DIHE)=6.895 E(IMPR)=6.522 E(VDW )=61.843 E(ELEC)=127.134 | | E(HARM)=39.022 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=2.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2597.627 E(kin)=5610.232 temperature=389.917 | | Etotal =-8207.859 grad(E)=32.842 E(BOND)=2032.700 E(ANGL)=1440.393 | | E(DIHE)=684.227 E(IMPR)=147.369 E(VDW )=592.540 E(ELEC)=-14561.576 | | E(HARM)=1423.774 E(CDIH)=11.695 E(NCS )=0.000 E(NOE )=21.019 | | 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 150 steps ----------------------- | E(kin)+E(total)=750.223 E(kin)=257.837 temperature=17.920 | | Etotal =571.251 grad(E)=1.275 E(BOND)=153.023 E(ANGL)=97.318 | | E(DIHE)=4.658 E(IMPR)=8.324 E(VDW )=67.445 E(ELEC)=156.079 | | E(HARM)=344.909 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=4.373 | | 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 468513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2247.195 E(kin)=5863.892 temperature=407.547 | | Etotal =-8111.087 grad(E)=33.176 E(BOND)=2029.345 E(ANGL)=1386.941 | | E(DIHE)=695.427 E(IMPR)=143.222 E(VDW )=649.154 E(ELEC)=-14408.820 | | E(HARM)=1356.570 E(CDIH)=13.484 E(NCS )=0.000 E(NOE )=23.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2213.361 E(kin)=5759.621 temperature=400.300 | | Etotal =-7972.982 grad(E)=33.413 E(BOND)=2064.711 E(ANGL)=1454.437 | | E(DIHE)=690.149 E(IMPR)=148.365 E(VDW )=571.673 E(ELEC)=-14420.760 | | E(HARM)=1486.096 E(CDIH)=11.623 E(NCS )=0.000 E(NOE )=20.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.439 E(kin)=57.286 temperature=3.981 | | Etotal =58.873 grad(E)=0.266 E(BOND)=108.808 E(ANGL)=42.277 | | E(DIHE)=4.305 E(IMPR)=3.120 E(VDW )=31.918 E(ELEC)=97.745 | | E(HARM)=52.021 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=3.191 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2501.561 E(kin)=5647.579 temperature=392.513 | | Etotal =-8149.140 grad(E)=32.984 E(BOND)=2040.703 E(ANGL)=1443.904 | | E(DIHE)=685.707 E(IMPR)=147.618 E(VDW )=587.323 E(ELEC)=-14526.372 | | E(HARM)=1439.355 E(CDIH)=11.677 E(NCS )=0.000 E(NOE )=20.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=670.759 E(kin)=234.232 temperature=16.279 | | Etotal =505.921 grad(E)=1.140 E(BOND)=143.923 E(ANGL)=87.103 | | E(DIHE)=5.242 E(IMPR)=7.388 E(VDW )=61.221 E(ELEC)=156.131 | | E(HARM)=301.042 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=4.112 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82043 -9.51682 20.27537 velocity [A/ps] : 0.02110 0.01383 0.01056 ang. mom. [amu A/ps] : -33355.19819 86097.89346 42408.13019 kin. ener. [Kcal/mol] : 0.21571 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: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1899 atoms have been selected out of 4827 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82043 -9.51682 20.27537 velocity [A/ps] : -0.03259 0.00365 0.02117 ang. mom. [amu A/ps] : 28007.64189 11740.28644 55677.07801 kin. ener. [Kcal/mol] : 0.43944 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82043 -9.51682 20.27537 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)=-2357.735 E(kin)=7109.922 temperature=494.148 | | Etotal =-9467.658 grad(E)=32.684 E(BOND)=2029.345 E(ANGL)=1386.941 | | E(DIHE)=695.427 E(IMPR)=143.222 E(VDW )=649.154 E(ELEC)=-14408.820 | | E(HARM)=0.000 E(CDIH)=13.484 E(NCS )=0.000 E(NOE )=23.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=849.797 E(kin)=7073.161 temperature=491.593 | | Etotal =-6223.364 grad(E)=38.658 E(BOND)=2648.923 E(ANGL)=1826.927 | | E(DIHE)=689.400 E(IMPR)=180.087 E(VDW )=481.290 E(ELEC)=-14185.890 | | E(HARM)=2097.883 E(CDIH)=12.851 E(NCS )=0.000 E(NOE )=25.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-581.075 E(kin)=6668.468 temperature=463.466 | | Etotal =-7249.543 grad(E)=36.587 E(BOND)=2397.627 E(ANGL)=1695.064 | | E(DIHE)=690.087 E(IMPR)=159.116 E(VDW )=590.318 E(ELEC)=-14344.687 | | E(HARM)=1527.810 E(CDIH)=11.390 E(NCS )=0.000 E(NOE )=23.731 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1073.016 E(kin)=228.748 temperature=15.898 | | Etotal =980.143 grad(E)=1.578 E(BOND)=167.682 E(ANGL)=128.216 | | E(DIHE)=2.721 E(IMPR)=11.822 E(VDW )=81.615 E(ELEC)=135.912 | | E(HARM)=707.189 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=2.880 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=716.617 E(kin)=7094.931 temperature=493.106 | | Etotal =-6378.314 grad(E)=38.854 E(BOND)=2715.534 E(ANGL)=1975.848 | | E(DIHE)=679.737 E(IMPR)=178.423 E(VDW )=684.334 E(ELEC)=-14475.505 | | E(HARM)=1824.279 E(CDIH)=14.673 E(NCS )=0.000 E(NOE )=24.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=777.069 E(kin)=7217.467 temperature=501.622 | | Etotal =-6440.398 grad(E)=38.409 E(BOND)=2620.749 E(ANGL)=1850.404 | | E(DIHE)=683.739 E(IMPR)=168.624 E(VDW )=547.657 E(ELEC)=-14177.028 | | E(HARM)=1823.918 E(CDIH)=16.752 E(NCS )=0.000 E(NOE )=24.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.648 E(kin)=95.122 temperature=6.611 | | Etotal =110.200 grad(E)=0.755 E(BOND)=97.620 E(ANGL)=63.395 | | E(DIHE)=3.559 E(IMPR)=6.729 E(VDW )=73.709 E(ELEC)=118.361 | | E(HARM)=94.608 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=3.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=97.997 E(kin)=6942.968 temperature=482.544 | | Etotal =-6844.971 grad(E)=37.498 E(BOND)=2509.188 E(ANGL)=1772.734 | | E(DIHE)=686.913 E(IMPR)=163.870 E(VDW )=568.988 E(ELEC)=-14260.857 | | E(HARM)=1675.864 E(CDIH)=14.071 E(NCS )=0.000 E(NOE )=24.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1019.367 E(kin)=325.633 temperature=22.632 | | Etotal =806.282 grad(E)=1.536 E(BOND)=176.831 E(ANGL)=127.522 | | E(DIHE)=4.484 E(IMPR)=10.729 E(VDW )=80.635 E(ELEC)=152.538 | | E(HARM)=525.788 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=3.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=632.745 E(kin)=7156.467 temperature=497.382 | | Etotal =-6523.722 grad(E)=38.359 E(BOND)=2549.769 E(ANGL)=1857.978 | | E(DIHE)=697.179 E(IMPR)=155.820 E(VDW )=560.394 E(ELEC)=-14159.470 | | E(HARM)=1770.886 E(CDIH)=18.201 E(NCS )=0.000 E(NOE )=25.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=644.164 E(kin)=7209.601 temperature=501.075 | | Etotal =-6565.437 grad(E)=38.208 E(BOND)=2582.360 E(ANGL)=1834.305 | | E(DIHE)=687.855 E(IMPR)=158.129 E(VDW )=614.249 E(ELEC)=-14286.320 | | E(HARM)=1805.554 E(CDIH)=16.612 E(NCS )=0.000 E(NOE )=21.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.285 E(kin)=62.670 temperature=4.356 | | Etotal =63.607 grad(E)=0.465 E(BOND)=64.915 E(ANGL)=48.445 | | E(DIHE)=5.239 E(IMPR)=9.637 E(VDW )=67.382 E(ELEC)=105.473 | | E(HARM)=18.602 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=3.224 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=280.053 E(kin)=7031.846 temperature=488.721 | | Etotal =-6751.793 grad(E)=37.735 E(BOND)=2533.579 E(ANGL)=1793.258 | | E(DIHE)=687.227 E(IMPR)=161.956 E(VDW )=584.075 E(ELEC)=-14269.345 | | E(HARM)=1719.094 E(CDIH)=14.918 E(NCS )=0.000 E(NOE )=23.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=871.532 E(kin)=296.309 temperature=20.594 | | Etotal =672.389 grad(E)=1.326 E(BOND)=153.103 E(ANGL)=111.651 | | E(DIHE)=4.770 E(IMPR)=10.725 E(VDW )=79.394 E(ELEC)=139.155 | | E(HARM)=433.769 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=3.406 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=617.001 E(kin)=7362.785 temperature=511.722 | | Etotal =-6745.783 grad(E)=37.494 E(BOND)=2506.472 E(ANGL)=1774.525 | | E(DIHE)=703.308 E(IMPR)=153.589 E(VDW )=636.347 E(ELEC)=-14213.605 | | E(HARM)=1664.880 E(CDIH)=9.899 E(NCS )=0.000 E(NOE )=18.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=654.876 E(kin)=7201.194 temperature=500.491 | | Etotal =-6546.318 grad(E)=38.110 E(BOND)=2581.288 E(ANGL)=1831.747 | | E(DIHE)=697.829 E(IMPR)=156.325 E(VDW )=589.304 E(ELEC)=-14206.306 | | E(HARM)=1762.208 E(CDIH)=13.422 E(NCS )=0.000 E(NOE )=27.865 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.263 E(kin)=51.869 temperature=3.605 | | Etotal =56.392 grad(E)=0.373 E(BOND)=79.966 E(ANGL)=40.076 | | E(DIHE)=3.971 E(IMPR)=6.995 E(VDW )=23.314 E(ELEC)=70.304 | | E(HARM)=31.246 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=5.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=373.759 E(kin)=7074.183 temperature=491.664 | | Etotal =-6700.424 grad(E)=37.829 E(BOND)=2545.506 E(ANGL)=1802.880 | | E(DIHE)=689.877 E(IMPR)=160.548 E(VDW )=585.382 E(ELEC)=-14253.585 | | E(HARM)=1729.872 E(CDIH)=14.544 E(NCS )=0.000 E(NOE )=24.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=772.043 E(kin)=268.140 temperature=18.636 | | Etotal =589.739 grad(E)=1.175 E(BOND)=140.021 E(ANGL)=100.144 | | E(DIHE)=6.487 E(IMPR)=10.220 E(VDW )=69.775 E(ELEC)=128.468 | | E(HARM)=376.443 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=4.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 velocity [A/ps] : 0.02017 -0.01117 0.02115 ang. mom. [amu A/ps] : -12136.62538 113968.32604 126660.13555 kin. ener. [Kcal/mol] : 0.28227 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: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4827 SELRPN: 0 atoms have been selected out of 4827 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 velocity [A/ps] : -0.07779 -0.01440 0.01329 ang. mom. [amu A/ps] :-231530.31338 -50246.92878-142439.38435 kin. ener. [Kcal/mol] : 1.85624 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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 12547 exclusions, 4287 interactions(1-4) and 8260 GB exclusions NBONDS: found 468885 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)=220.931 E(kin)=7224.979 temperature=502.144 | | Etotal =-7004.048 grad(E)=37.121 E(BOND)=2506.472 E(ANGL)=1774.525 | | E(DIHE)=2109.923 E(IMPR)=153.589 E(VDW )=636.347 E(ELEC)=-14213.605 | | E(HARM)=0.000 E(CDIH)=9.899 E(NCS )=0.000 E(NOE )=18.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-145.122 E(kin)=7241.055 temperature=503.261 | | Etotal =-7386.177 grad(E)=36.860 E(BOND)=2375.896 E(ANGL)=1997.009 | | E(DIHE)=1707.029 E(IMPR)=206.067 E(VDW )=511.182 E(ELEC)=-14228.915 | | E(HARM)=0.000 E(CDIH)=17.593 E(NCS )=0.000 E(NOE )=27.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=137.379 E(kin)=7240.419 temperature=503.217 | | Etotal =-7103.040 grad(E)=37.222 E(BOND)=2441.853 E(ANGL)=1965.100 | | E(DIHE)=1878.549 E(IMPR)=189.148 E(VDW )=621.478 E(ELEC)=-14242.215 | | E(HARM)=0.000 E(CDIH)=15.987 E(NCS )=0.000 E(NOE )=27.059 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.350 E(kin)=80.544 temperature=5.598 | | Etotal =176.353 grad(E)=0.408 E(BOND)=72.705 E(ANGL)=73.177 | | E(DIHE)=113.419 E(IMPR)=10.721 E(VDW )=82.901 E(ELEC)=42.980 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=4.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-539.311 E(kin)=7249.938 temperature=503.879 | | Etotal =-7789.249 grad(E)=36.308 E(BOND)=2267.582 E(ANGL)=2091.503 | | E(DIHE)=1620.918 E(IMPR)=213.274 E(VDW )=495.602 E(ELEC)=-14515.199 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=30.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-398.943 E(kin)=7243.127 temperature=503.405 | | Etotal =-7642.070 grad(E)=36.501 E(BOND)=2351.773 E(ANGL)=2070.202 | | E(DIHE)=1633.835 E(IMPR)=212.945 E(VDW )=428.455 E(ELEC)=-14389.023 | | E(HARM)=0.000 E(CDIH)=15.335 E(NCS )=0.000 E(NOE )=34.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.196 E(kin)=60.327 temperature=4.193 | | Etotal =118.660 grad(E)=0.436 E(BOND)=53.832 E(ANGL)=45.248 | | E(DIHE)=34.652 E(IMPR)=7.683 E(VDW )=45.377 E(ELEC)=74.525 | | E(HARM)=0.000 E(CDIH)=5.754 E(NCS )=0.000 E(NOE )=7.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-130.782 E(kin)=7241.773 temperature=503.311 | | Etotal =-7372.555 grad(E)=36.862 E(BOND)=2396.813 E(ANGL)=2017.651 | | E(DIHE)=1756.192 E(IMPR)=201.047 E(VDW )=524.967 E(ELEC)=-14315.619 | | E(HARM)=0.000 E(CDIH)=15.661 E(NCS )=0.000 E(NOE )=30.734 | | 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 100 steps ----------------------- | E(kin)+E(total)=297.269 E(kin)=71.170 temperature=4.946 | | Etotal =308.591 grad(E)=0.555 E(BOND)=78.234 E(ANGL)=80.391 | | E(DIHE)=148.336 E(IMPR)=15.118 E(VDW )=117.389 E(ELEC)=95.335 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=7.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-664.657 E(kin)=7181.939 temperature=499.153 | | Etotal =-7846.597 grad(E)=36.725 E(BOND)=2276.344 E(ANGL)=2175.939 | | E(DIHE)=1609.281 E(IMPR)=211.921 E(VDW )=557.189 E(ELEC)=-14712.271 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=29.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-654.464 E(kin)=7210.163 temperature=501.114 | | Etotal =-7864.627 grad(E)=36.090 E(BOND)=2316.404 E(ANGL)=2072.296 | | E(DIHE)=1617.246 E(IMPR)=216.214 E(VDW )=467.079 E(ELEC)=-14602.755 | | E(HARM)=0.000 E(CDIH)=11.777 E(NCS )=0.000 E(NOE )=37.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.988 E(kin)=60.955 temperature=4.236 | | Etotal =60.718 grad(E)=0.507 E(BOND)=51.587 E(ANGL)=57.745 | | E(DIHE)=6.936 E(IMPR)=3.853 E(VDW )=41.705 E(ELEC)=66.847 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=4.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-305.343 E(kin)=7231.236 temperature=502.579 | | Etotal =-7536.579 grad(E)=36.604 E(BOND)=2370.010 E(ANGL)=2035.866 | | E(DIHE)=1709.877 E(IMPR)=206.103 E(VDW )=505.671 E(ELEC)=-14411.331 | | E(HARM)=0.000 E(CDIH)=14.366 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)=346.757 E(kin)=69.551 temperature=4.834 | | Etotal =344.271 grad(E)=0.650 E(BOND)=80.027 E(ANGL)=77.997 | | E(DIHE)=137.751 E(IMPR)=14.437 E(VDW )=102.524 E(ELEC)=160.842 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=7.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-982.478 E(kin)=7168.791 temperature=498.239 | | Etotal =-8151.270 grad(E)=36.168 E(BOND)=2253.959 E(ANGL)=2140.825 | | E(DIHE)=1569.278 E(IMPR)=229.757 E(VDW )=508.660 E(ELEC)=-14908.342 | | E(HARM)=0.000 E(CDIH)=10.148 E(NCS )=0.000 E(NOE )=44.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-819.806 E(kin)=7232.859 temperature=502.692 | | Etotal =-8052.666 grad(E)=35.846 E(BOND)=2293.973 E(ANGL)=2063.160 | | E(DIHE)=1597.698 E(IMPR)=224.077 E(VDW )=516.012 E(ELEC)=-14798.660 | | E(HARM)=0.000 E(CDIH)=15.181 E(NCS )=0.000 E(NOE )=35.894 | | 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)=96.208 E(kin)=53.873 temperature=3.744 | | Etotal =114.762 grad(E)=0.477 E(BOND)=55.455 E(ANGL)=52.881 | | E(DIHE)=23.406 E(IMPR)=4.680 E(VDW )=44.256 E(ELEC)=44.511 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=5.054 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-433.959 E(kin)=7231.642 temperature=502.607 | | Etotal =-7665.601 grad(E)=36.415 E(BOND)=2351.001 E(ANGL)=2042.689 | | E(DIHE)=1681.832 E(IMPR)=210.596 E(VDW )=508.256 E(ELEC)=-14508.163 | | E(HARM)=0.000 E(CDIH)=14.570 E(NCS )=0.000 E(NOE )=33.618 | | 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 200 steps ----------------------- | E(kin)+E(total)=376.989 E(kin)=65.986 temperature=4.586 | | Etotal =376.994 grad(E)=0.694 E(BOND)=81.585 E(ANGL)=73.494 | | E(DIHE)=129.337 E(IMPR)=14.912 E(VDW )=91.614 E(ELEC)=219.152 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=6.935 | | 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 482823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1351.410 E(kin)=7190.557 temperature=499.752 | | Etotal =-8541.966 grad(E)=35.396 E(BOND)=2264.381 E(ANGL)=1975.899 | | E(DIHE)=1554.875 E(IMPR)=226.339 E(VDW )=541.534 E(ELEC)=-15146.183 | | E(HARM)=0.000 E(CDIH)=11.470 E(NCS )=0.000 E(NOE )=29.719 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1154.218 E(kin)=7238.228 temperature=503.065 | | Etotal =-8392.446 grad(E)=35.515 E(BOND)=2262.570 E(ANGL)=2060.331 | | E(DIHE)=1556.530 E(IMPR)=229.931 E(VDW )=541.447 E(ELEC)=-15095.918 | | E(HARM)=0.000 E(CDIH)=15.732 E(NCS )=0.000 E(NOE )=36.931 | | 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 50 steps ----------------------- | E(kin)+E(total)=118.378 E(kin)=55.525 temperature=3.859 | | Etotal =134.272 grad(E)=0.431 E(BOND)=44.035 E(ANGL)=63.486 | | E(DIHE)=9.109 E(IMPR)=9.215 E(VDW )=10.921 E(ELEC)=73.980 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=4.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-578.010 E(kin)=7232.959 temperature=502.699 | | Etotal =-7810.970 grad(E)=36.235 E(BOND)=2333.315 E(ANGL)=2046.218 | | E(DIHE)=1656.772 E(IMPR)=214.463 E(VDW )=514.894 E(ELEC)=-14625.714 | | E(HARM)=0.000 E(CDIH)=14.802 E(NCS )=0.000 E(NOE )=34.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=446.657 E(kin)=64.085 temperature=4.454 | | Etotal =449.259 grad(E)=0.743 E(BOND)=83.450 E(ANGL)=71.952 | | E(DIHE)=126.139 E(IMPR)=15.959 E(VDW )=83.154 E(ELEC)=307.879 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=6.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1394.597 E(kin)=7211.918 temperature=501.236 | | Etotal =-8606.516 grad(E)=35.003 E(BOND)=2275.248 E(ANGL)=1971.630 | | E(DIHE)=1570.187 E(IMPR)=230.642 E(VDW )=637.050 E(ELEC)=-15331.694 | | E(HARM)=0.000 E(CDIH)=14.124 E(NCS )=0.000 E(NOE )=26.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1346.118 E(kin)=7199.599 temperature=500.380 | | Etotal =-8545.717 grad(E)=35.340 E(BOND)=2246.925 E(ANGL)=2044.357 | | E(DIHE)=1561.834 E(IMPR)=220.015 E(VDW )=570.924 E(ELEC)=-15233.827 | | E(HARM)=0.000 E(CDIH)=14.481 E(NCS )=0.000 E(NOE )=29.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.549 E(kin)=49.184 temperature=3.418 | | Etotal =57.921 grad(E)=0.470 E(BOND)=44.001 E(ANGL)=47.401 | | E(DIHE)=10.724 E(IMPR)=8.246 E(VDW )=39.366 E(ELEC)=65.598 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=4.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-706.028 E(kin)=7227.399 temperature=502.312 | | Etotal =-7933.427 grad(E)=36.086 E(BOND)=2318.917 E(ANGL)=2045.908 | | E(DIHE)=1640.949 E(IMPR)=215.388 E(VDW )=524.233 E(ELEC)=-14727.066 | | E(HARM)=0.000 E(CDIH)=14.749 E(NCS )=0.000 E(NOE )=33.496 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=498.262 E(kin)=63.088 temperature=4.385 | | Etotal =493.694 grad(E)=0.780 E(BOND)=84.631 E(ANGL)=68.477 | | E(DIHE)=120.541 E(IMPR)=15.095 E(VDW )=80.352 E(ELEC)=362.035 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=6.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1466.394 E(kin)=7267.777 temperature=505.119 | | Etotal =-8734.171 grad(E)=34.569 E(BOND)=2233.597 E(ANGL)=1927.697 | | E(DIHE)=1566.249 E(IMPR)=248.431 E(VDW )=552.237 E(ELEC)=-15319.542 | | E(HARM)=0.000 E(CDIH)=21.754 E(NCS )=0.000 E(NOE )=35.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1451.538 E(kin)=7203.118 temperature=500.625 | | Etotal =-8654.656 grad(E)=35.168 E(BOND)=2233.036 E(ANGL)=1979.132 | | E(DIHE)=1565.272 E(IMPR)=228.903 E(VDW )=594.225 E(ELEC)=-15304.110 | | E(HARM)=0.000 E(CDIH)=15.975 E(NCS )=0.000 E(NOE )=32.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.999 E(kin)=54.818 temperature=3.810 | | Etotal =64.840 grad(E)=0.376 E(BOND)=46.597 E(ANGL)=39.686 | | E(DIHE)=14.673 E(IMPR)=13.239 E(VDW )=31.540 E(ELEC)=31.551 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=4.444 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-812.530 E(kin)=7223.930 temperature=502.071 | | Etotal =-8036.460 grad(E)=35.955 E(BOND)=2306.648 E(ANGL)=2036.368 | | E(DIHE)=1630.138 E(IMPR)=217.319 E(VDW )=534.231 E(ELEC)=-14809.501 | | E(HARM)=0.000 E(CDIH)=14.924 E(NCS )=0.000 E(NOE )=33.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=530.206 E(kin)=62.554 temperature=4.348 | | Etotal =522.694 grad(E)=0.803 E(BOND)=85.747 E(ANGL)=69.212 | | E(DIHE)=114.833 E(IMPR)=15.579 E(VDW )=79.222 E(ELEC)=391.485 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=6.292 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 502130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1416.947 E(kin)=7250.964 temperature=503.950 | | Etotal =-8667.912 grad(E)=34.984 E(BOND)=2258.438 E(ANGL)=1989.305 | | E(DIHE)=1573.787 E(IMPR)=230.964 E(VDW )=490.921 E(ELEC)=-15257.551 | | E(HARM)=0.000 E(CDIH)=13.598 E(NCS )=0.000 E(NOE )=32.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1467.337 E(kin)=7189.313 temperature=499.665 | | Etotal =-8656.649 grad(E)=35.134 E(BOND)=2219.556 E(ANGL)=2011.127 | | E(DIHE)=1564.668 E(IMPR)=238.608 E(VDW )=500.427 E(ELEC)=-15237.398 | | E(HARM)=0.000 E(CDIH)=18.047 E(NCS )=0.000 E(NOE )=28.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.352 E(kin)=49.903 temperature=3.468 | | Etotal =51.878 grad(E)=0.282 E(BOND)=52.737 E(ANGL)=33.205 | | E(DIHE)=7.895 E(IMPR)=4.932 E(VDW )=19.386 E(ELEC)=51.393 | | E(HARM)=0.000 E(CDIH)=5.603 E(NCS )=0.000 E(NOE )=6.811 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-894.381 E(kin)=7219.603 temperature=501.771 | | Etotal =-8113.984 grad(E)=35.852 E(BOND)=2295.762 E(ANGL)=2033.213 | | E(DIHE)=1621.954 E(IMPR)=219.980 E(VDW )=530.006 E(ELEC)=-14862.988 | | E(HARM)=0.000 E(CDIH)=15.314 E(NCS )=0.000 E(NOE )=32.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=541.215 E(kin)=62.179 temperature=4.322 | | Etotal =530.532 grad(E)=0.805 E(BOND)=87.240 E(ANGL)=66.325 | | E(DIHE)=109.612 E(IMPR)=16.279 E(VDW )=75.257 E(ELEC)=393.013 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=6.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1477.303 E(kin)=7244.788 temperature=503.521 | | Etotal =-8722.091 grad(E)=35.061 E(BOND)=2301.388 E(ANGL)=2025.321 | | E(DIHE)=1536.578 E(IMPR)=219.429 E(VDW )=508.651 E(ELEC)=-15359.375 | | E(HARM)=0.000 E(CDIH)=17.985 E(NCS )=0.000 E(NOE )=27.933 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1457.128 E(kin)=7201.997 temperature=500.547 | | Etotal =-8659.126 grad(E)=35.147 E(BOND)=2227.583 E(ANGL)=2044.027 | | E(DIHE)=1556.127 E(IMPR)=225.655 E(VDW )=482.821 E(ELEC)=-15245.528 | | E(HARM)=0.000 E(CDIH)=17.894 E(NCS )=0.000 E(NOE )=32.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.646 E(kin)=38.474 temperature=2.674 | | Etotal =36.939 grad(E)=0.187 E(BOND)=44.091 E(ANGL)=42.097 | | E(DIHE)=11.467 E(IMPR)=5.829 E(VDW )=12.758 E(ELEC)=46.410 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=5.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-956.908 E(kin)=7217.647 temperature=501.635 | | Etotal =-8174.555 grad(E)=35.774 E(BOND)=2288.186 E(ANGL)=2034.415 | | E(DIHE)=1614.640 E(IMPR)=220.611 E(VDW )=524.763 E(ELEC)=-14905.493 | | E(HARM)=0.000 E(CDIH)=15.601 E(NCS )=0.000 E(NOE )=32.722 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=540.055 E(kin)=60.264 temperature=4.188 | | Etotal =528.860 grad(E)=0.793 E(BOND)=86.257 E(ANGL)=64.177 | | E(DIHE)=105.463 E(IMPR)=15.572 E(VDW )=72.610 E(ELEC)=389.858 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=6.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1437.146 E(kin)=7193.528 temperature=499.958 | | Etotal =-8630.674 grad(E)=34.645 E(BOND)=2214.127 E(ANGL)=2034.680 | | E(DIHE)=1562.565 E(IMPR)=244.899 E(VDW )=510.047 E(ELEC)=-15251.973 | | E(HARM)=0.000 E(CDIH)=19.871 E(NCS )=0.000 E(NOE )=35.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1506.748 E(kin)=7185.733 temperature=499.416 | | Etotal =-8692.481 grad(E)=35.127 E(BOND)=2216.645 E(ANGL)=2065.337 | | E(DIHE)=1535.261 E(IMPR)=231.915 E(VDW )=513.321 E(ELEC)=-15305.582 | | E(HARM)=0.000 E(CDIH)=18.775 E(NCS )=0.000 E(NOE )=31.848 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.850 E(kin)=42.857 temperature=2.979 | | Etotal =54.897 grad(E)=0.264 E(BOND)=40.994 E(ANGL)=24.244 | | E(DIHE)=9.403 E(IMPR)=9.470 E(VDW )=11.623 E(ELEC)=36.395 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=4.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1011.892 E(kin)=7214.456 temperature=501.413 | | Etotal =-8226.348 grad(E)=35.709 E(BOND)=2281.032 E(ANGL)=2037.507 | | E(DIHE)=1606.702 E(IMPR)=221.741 E(VDW )=523.619 E(ELEC)=-14945.501 | | E(HARM)=0.000 E(CDIH)=15.918 E(NCS )=0.000 E(NOE )=32.635 | | 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 500 steps ----------------------- | E(kin)+E(total)=538.294 E(kin)=59.531 temperature=4.137 | | Etotal =525.516 grad(E)=0.781 E(BOND)=85.585 E(ANGL)=62.061 | | E(DIHE)=102.889 E(IMPR)=15.451 E(VDW )=69.067 E(ELEC)=389.011 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=6.293 | | 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 520664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1618.388 E(kin)=7207.634 temperature=500.939 | | Etotal =-8826.023 grad(E)=34.669 E(BOND)=2200.472 E(ANGL)=1994.979 | | E(DIHE)=1553.668 E(IMPR)=241.998 E(VDW )=272.462 E(ELEC)=-15135.407 | | E(HARM)=0.000 E(CDIH)=12.353 E(NCS )=0.000 E(NOE )=33.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1516.894 E(kin)=7217.871 temperature=501.650 | | Etotal =-8734.765 grad(E)=35.141 E(BOND)=2215.364 E(ANGL)=2027.768 | | E(DIHE)=1558.168 E(IMPR)=245.187 E(VDW )=367.052 E(ELEC)=-15193.722 | | E(HARM)=0.000 E(CDIH)=14.788 E(NCS )=0.000 E(NOE )=30.631 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.777 E(kin)=50.944 temperature=3.541 | | Etotal =95.037 grad(E)=0.379 E(BOND)=42.255 E(ANGL)=33.845 | | E(DIHE)=6.564 E(IMPR)=4.164 E(VDW )=58.098 E(ELEC)=51.499 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=6.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1057.801 E(kin)=7214.766 temperature=501.434 | | Etotal =-8272.567 grad(E)=35.657 E(BOND)=2275.062 E(ANGL)=2036.622 | | E(DIHE)=1602.290 E(IMPR)=223.873 E(VDW )=509.386 E(ELEC)=-14968.067 | | E(HARM)=0.000 E(CDIH)=15.816 E(NCS )=0.000 E(NOE )=32.452 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=533.964 E(kin)=58.810 temperature=4.087 | | Etotal =522.728 grad(E)=0.771 E(BOND)=84.721 E(ANGL)=60.112 | | E(DIHE)=99.108 E(IMPR)=16.249 E(VDW )=81.666 E(ELEC)=378.028 | | E(HARM)=0.000 E(CDIH)=5.068 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 528684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1580.185 E(kin)=7186.720 temperature=499.485 | | Etotal =-8766.905 grad(E)=35.065 E(BOND)=2244.152 E(ANGL)=2044.157 | | E(DIHE)=1549.536 E(IMPR)=250.016 E(VDW )=433.494 E(ELEC)=-15341.068 | | E(HARM)=0.000 E(CDIH)=20.515 E(NCS )=0.000 E(NOE )=32.292 | | 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)=-1584.158 E(kin)=7189.447 temperature=499.675 | | Etotal =-8773.605 grad(E)=35.094 E(BOND)=2209.239 E(ANGL)=2037.595 | | E(DIHE)=1547.578 E(IMPR)=230.324 E(VDW )=429.218 E(ELEC)=-15274.171 | | E(HARM)=0.000 E(CDIH)=18.377 E(NCS )=0.000 E(NOE )=28.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.753 E(kin)=37.630 temperature=2.615 | | Etotal =42.992 grad(E)=0.288 E(BOND)=39.453 E(ANGL)=39.163 | | E(DIHE)=8.944 E(IMPR)=6.894 E(VDW )=80.682 E(ELEC)=85.045 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=4.530 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1101.664 E(kin)=7212.656 temperature=501.288 | | Etotal =-8314.321 grad(E)=35.610 E(BOND)=2269.577 E(ANGL)=2036.703 | | E(DIHE)=1597.730 E(IMPR)=224.410 E(VDW )=502.705 E(ELEC)=-14993.576 | | E(HARM)=0.000 E(CDIH)=16.029 E(NCS )=0.000 E(NOE )=32.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=531.576 E(kin)=57.770 temperature=4.015 | | Etotal =519.428 grad(E)=0.759 E(BOND)=83.906 E(ANGL)=58.653 | | E(DIHE)=96.120 E(IMPR)=15.785 E(VDW )=84.540 E(ELEC)=372.501 | | E(HARM)=0.000 E(CDIH)=5.031 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 537015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1687.245 E(kin)=7202.960 temperature=500.614 | | Etotal =-8890.205 grad(E)=34.994 E(BOND)=2241.007 E(ANGL)=2011.284 | | E(DIHE)=1552.112 E(IMPR)=251.163 E(VDW )=323.674 E(ELEC)=-15309.856 | | E(HARM)=0.000 E(CDIH)=15.551 E(NCS )=0.000 E(NOE )=24.861 | | 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)=-1650.051 E(kin)=7208.631 temperature=501.008 | | Etotal =-8858.682 grad(E)=35.006 E(BOND)=2200.767 E(ANGL)=2025.872 | | E(DIHE)=1547.924 E(IMPR)=252.740 E(VDW )=401.260 E(ELEC)=-15335.995 | | E(HARM)=0.000 E(CDIH)=15.973 E(NCS )=0.000 E(NOE )=32.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.358 E(kin)=37.413 temperature=2.600 | | Etotal =48.217 grad(E)=0.357 E(BOND)=32.541 E(ANGL)=34.074 | | E(DIHE)=6.861 E(IMPR)=4.946 E(VDW )=38.446 E(ELEC)=38.736 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=4.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1143.848 E(kin)=7212.347 temperature=501.266 | | Etotal =-8356.195 grad(E)=35.564 E(BOND)=2264.284 E(ANGL)=2035.870 | | E(DIHE)=1593.899 E(IMPR)=226.589 E(VDW )=494.902 E(ELEC)=-15019.916 | | E(HARM)=0.000 E(CDIH)=16.025 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=531.316 E(kin)=56.475 temperature=3.925 | | Etotal =519.876 grad(E)=0.753 E(BOND)=83.164 E(ANGL)=57.212 | | E(DIHE)=93.318 E(IMPR)=16.996 E(VDW )=86.265 E(ELEC)=369.492 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=6.175 | | 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 543698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1845.413 E(kin)=7041.157 temperature=489.368 | | Etotal =-8886.570 grad(E)=35.110 E(BOND)=2157.882 E(ANGL)=2083.539 | | E(DIHE)=1532.637 E(IMPR)=239.337 E(VDW )=344.303 E(ELEC)=-15288.309 | | E(HARM)=0.000 E(CDIH)=19.613 E(NCS )=0.000 E(NOE )=24.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1759.104 E(kin)=7209.881 temperature=501.095 | | Etotal =-8968.985 grad(E)=34.859 E(BOND)=2188.904 E(ANGL)=2001.564 | | E(DIHE)=1534.272 E(IMPR)=236.824 E(VDW )=363.777 E(ELEC)=-15334.318 | | E(HARM)=0.000 E(CDIH)=14.074 E(NCS )=0.000 E(NOE )=25.916 | | 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 50 steps ----------------------- | E(kin)+E(total)=56.928 E(kin)=52.903 temperature=3.677 | | Etotal =72.783 grad(E)=0.244 E(BOND)=40.388 E(ANGL)=40.128 | | E(DIHE)=8.798 E(IMPR)=5.679 E(VDW )=52.069 E(ELEC)=42.340 | | E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=3.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1187.795 E(kin)=7212.170 temperature=501.254 | | Etotal =-8399.965 grad(E)=35.514 E(BOND)=2258.900 E(ANGL)=2033.419 | | E(DIHE)=1589.640 E(IMPR)=227.320 E(VDW )=485.536 E(ELEC)=-15042.373 | | E(HARM)=0.000 E(CDIH)=15.885 E(NCS )=0.000 E(NOE )=31.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=536.164 E(kin)=56.231 temperature=3.908 | | Etotal =525.596 grad(E)=0.751 E(BOND)=83.161 E(ANGL)=56.855 | | E(DIHE)=91.255 E(IMPR)=16.658 E(VDW )=90.797 E(ELEC)=365.317 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=6.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1802.280 E(kin)=7169.313 temperature=498.275 | | Etotal =-8971.592 grad(E)=34.711 E(BOND)=2136.294 E(ANGL)=2120.698 | | E(DIHE)=1533.713 E(IMPR)=233.881 E(VDW )=478.816 E(ELEC)=-15534.757 | | E(HARM)=0.000 E(CDIH)=29.795 E(NCS )=0.000 E(NOE )=29.967 | | 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)=-1781.326 E(kin)=7191.403 temperature=499.811 | | Etotal =-8972.729 grad(E)=34.788 E(BOND)=2173.282 E(ANGL)=2034.585 | | E(DIHE)=1544.356 E(IMPR)=231.332 E(VDW )=399.080 E(ELEC)=-15398.461 | | E(HARM)=0.000 E(CDIH)=17.190 E(NCS )=0.000 E(NOE )=25.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.840 E(kin)=48.484 temperature=3.370 | | Etotal =46.577 grad(E)=0.300 E(BOND)=41.588 E(ANGL)=35.113 | | E(DIHE)=8.234 E(IMPR)=7.250 E(VDW )=49.881 E(ELEC)=83.813 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=1.926 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1227.364 E(kin)=7210.786 temperature=501.158 | | Etotal =-8438.150 grad(E)=35.465 E(BOND)=2253.192 E(ANGL)=2033.497 | | E(DIHE)=1586.621 E(IMPR)=227.588 E(VDW )=479.772 E(ELEC)=-15066.112 | | E(HARM)=0.000 E(CDIH)=15.972 E(NCS )=0.000 E(NOE )=31.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=538.746 E(kin)=55.989 temperature=3.891 | | Etotal =527.628 grad(E)=0.752 E(BOND)=83.822 E(ANGL)=55.671 | | E(DIHE)=88.907 E(IMPR)=16.232 E(VDW )=91.244 E(ELEC)=364.579 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=6.201 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1927.380 E(kin)=7122.116 temperature=494.995 | | Etotal =-9049.495 grad(E)=35.015 E(BOND)=2211.186 E(ANGL)=2063.822 | | E(DIHE)=1523.242 E(IMPR)=227.631 E(VDW )=505.819 E(ELEC)=-15619.108 | | E(HARM)=0.000 E(CDIH)=16.517 E(NCS )=0.000 E(NOE )=21.396 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1857.445 E(kin)=7208.791 temperature=501.019 | | Etotal =-9066.236 grad(E)=34.768 E(BOND)=2176.090 E(ANGL)=2044.393 | | E(DIHE)=1527.857 E(IMPR)=229.802 E(VDW )=492.378 E(ELEC)=-15578.393 | | E(HARM)=0.000 E(CDIH)=15.390 E(NCS )=0.000 E(NOE )=26.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.212 E(kin)=41.741 temperature=2.901 | | Etotal =67.717 grad(E)=0.214 E(BOND)=38.954 E(ANGL)=27.535 | | E(DIHE)=6.938 E(IMPR)=10.144 E(VDW )=22.792 E(ELEC)=48.519 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=3.399 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1266.744 E(kin)=7210.661 temperature=501.149 | | Etotal =-8477.405 grad(E)=35.422 E(BOND)=2248.373 E(ANGL)=2034.178 | | E(DIHE)=1582.948 E(IMPR)=227.726 E(VDW )=480.560 E(ELEC)=-15098.130 | | E(HARM)=0.000 E(CDIH)=15.936 E(NCS )=0.000 E(NOE )=31.004 | | 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 800 steps ----------------------- | E(kin)+E(total)=543.667 E(kin)=55.208 temperature=3.837 | | Etotal =533.285 grad(E)=0.749 E(BOND)=83.846 E(ANGL)=54.405 | | E(DIHE)=87.268 E(IMPR)=15.929 E(VDW )=88.583 E(ELEC)=374.345 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=6.187 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2101.450 E(kin)=7240.092 temperature=503.195 | | Etotal =-9341.542 grad(E)=34.465 E(BOND)=2143.489 E(ANGL)=1970.434 | | E(DIHE)=1530.080 E(IMPR)=236.962 E(VDW )=472.491 E(ELEC)=-15745.691 | | E(HARM)=0.000 E(CDIH)=24.682 E(NCS )=0.000 E(NOE )=26.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2007.485 E(kin)=7218.077 temperature=501.665 | | Etotal =-9225.562 grad(E)=34.583 E(BOND)=2171.850 E(ANGL)=1991.179 | | E(DIHE)=1531.119 E(IMPR)=241.665 E(VDW )=466.524 E(ELEC)=-15667.460 | | E(HARM)=0.000 E(CDIH)=16.259 E(NCS )=0.000 E(NOE )=23.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.528 E(kin)=38.190 temperature=2.654 | | Etotal =62.871 grad(E)=0.253 E(BOND)=39.319 E(ANGL)=40.301 | | E(DIHE)=10.692 E(IMPR)=4.136 E(VDW )=15.828 E(ELEC)=42.149 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=5.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1310.317 E(kin)=7211.097 temperature=501.179 | | Etotal =-8521.414 grad(E)=35.372 E(BOND)=2243.871 E(ANGL)=2031.649 | | E(DIHE)=1579.900 E(IMPR)=228.546 E(VDW )=479.734 E(ELEC)=-15131.620 | | E(HARM)=0.000 E(CDIH)=15.955 E(NCS )=0.000 E(NOE )=30.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=555.627 E(kin)=54.383 temperature=3.780 | | Etotal =546.704 grad(E)=0.756 E(BOND)=83.855 E(ANGL)=54.623 | | E(DIHE)=85.576 E(IMPR)=15.830 E(VDW )=86.087 E(ELEC)=387.222 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=6.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2028.311 E(kin)=7119.057 temperature=494.782 | | Etotal =-9147.367 grad(E)=34.727 E(BOND)=2127.783 E(ANGL)=2061.135 | | E(DIHE)=1515.897 E(IMPR)=254.460 E(VDW )=376.385 E(ELEC)=-15529.443 | | E(HARM)=0.000 E(CDIH)=9.694 E(NCS )=0.000 E(NOE )=36.722 | | 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)=-2135.997 E(kin)=7182.396 temperature=499.185 | | Etotal =-9318.393 grad(E)=34.435 E(BOND)=2153.550 E(ANGL)=1968.400 | | E(DIHE)=1496.769 E(IMPR)=247.330 E(VDW )=414.699 E(ELEC)=-15640.133 | | E(HARM)=0.000 E(CDIH)=16.341 E(NCS )=0.000 E(NOE )=24.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.222 E(kin)=50.623 temperature=3.518 | | Etotal =69.622 grad(E)=0.296 E(BOND)=40.090 E(ANGL)=33.313 | | E(DIHE)=14.346 E(IMPR)=11.156 E(VDW )=54.448 E(ELEC)=75.999 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=4.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1356.188 E(kin)=7209.503 temperature=501.069 | | Etotal =-8565.691 grad(E)=35.320 E(BOND)=2238.854 E(ANGL)=2028.135 | | E(DIHE)=1575.281 E(IMPR)=229.590 E(VDW )=476.121 E(ELEC)=-15159.870 | | E(HARM)=0.000 E(CDIH)=15.976 E(NCS )=0.000 E(NOE )=30.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=572.184 E(kin)=54.578 temperature=3.793 | | Etotal =562.029 grad(E)=0.768 E(BOND)=84.607 E(ANGL)=55.583 | | E(DIHE)=85.384 E(IMPR)=16.189 E(VDW )=85.941 E(ELEC)=394.334 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=6.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2107.927 E(kin)=7187.343 temperature=499.528 | | Etotal =-9295.270 grad(E)=34.704 E(BOND)=2129.733 E(ANGL)=2004.643 | | E(DIHE)=1496.287 E(IMPR)=231.898 E(VDW )=512.070 E(ELEC)=-15722.867 | | E(HARM)=0.000 E(CDIH)=22.147 E(NCS )=0.000 E(NOE )=30.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2016.566 E(kin)=7206.922 temperature=500.889 | | Etotal =-9223.488 grad(E)=34.588 E(BOND)=2177.888 E(ANGL)=2041.626 | | E(DIHE)=1510.889 E(IMPR)=242.254 E(VDW )=478.465 E(ELEC)=-15717.554 | | E(HARM)=0.000 E(CDIH)=13.587 E(NCS )=0.000 E(NOE )=29.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.057 E(kin)=47.294 temperature=3.287 | | Etotal =73.237 grad(E)=0.258 E(BOND)=46.306 E(ANGL)=42.982 | | E(DIHE)=7.069 E(IMPR)=5.100 E(VDW )=42.731 E(ELEC)=55.790 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=3.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1390.945 E(kin)=7209.367 temperature=501.059 | | Etotal =-8600.312 grad(E)=35.282 E(BOND)=2235.645 E(ANGL)=2028.845 | | E(DIHE)=1571.892 E(IMPR)=230.256 E(VDW )=476.244 E(ELEC)=-15189.222 | | E(HARM)=0.000 E(CDIH)=15.851 E(NCS )=0.000 E(NOE )=30.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=576.224 E(kin)=54.222 temperature=3.769 | | Etotal =566.665 grad(E)=0.768 E(BOND)=84.142 E(ANGL)=55.074 | | E(DIHE)=84.357 E(IMPR)=16.052 E(VDW )=84.223 E(ELEC)=403.716 | | E(HARM)=0.000 E(CDIH)=4.800 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 | ------------------------------------------------------------------------------- NBONDS: found 575360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1933.511 E(kin)=7229.364 temperature=502.449 | | Etotal =-9162.875 grad(E)=34.456 E(BOND)=2090.445 E(ANGL)=2009.775 | | E(DIHE)=1523.786 E(IMPR)=233.758 E(VDW )=314.132 E(ELEC)=-15384.926 | | E(HARM)=0.000 E(CDIH)=25.777 E(NCS )=0.000 E(NOE )=24.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2042.945 E(kin)=7172.018 temperature=498.463 | | Etotal =-9214.962 grad(E)=34.567 E(BOND)=2168.413 E(ANGL)=1977.932 | | E(DIHE)=1511.056 E(IMPR)=233.005 E(VDW )=367.228 E(ELEC)=-15517.182 | | E(HARM)=0.000 E(CDIH)=17.239 E(NCS )=0.000 E(NOE )=27.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.572 E(kin)=47.202 temperature=3.281 | | Etotal =78.193 grad(E)=0.322 E(BOND)=47.320 E(ANGL)=28.183 | | E(DIHE)=17.771 E(IMPR)=3.737 E(VDW )=65.734 E(ELEC)=112.111 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=5.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1423.545 E(kin)=7207.500 temperature=500.929 | | Etotal =-8631.044 grad(E)=35.246 E(BOND)=2232.283 E(ANGL)=2026.299 | | E(DIHE)=1568.850 E(IMPR)=230.394 E(VDW )=470.794 E(ELEC)=-15205.620 | | E(HARM)=0.000 E(CDIH)=15.920 E(NCS )=0.000 E(NOE )=30.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=579.480 E(kin)=54.504 temperature=3.788 | | Etotal =568.599 grad(E)=0.768 E(BOND)=83.979 E(ANGL)=55.176 | | E(DIHE)=83.378 E(IMPR)=15.679 E(VDW )=86.715 E(ELEC)=400.718 | | E(HARM)=0.000 E(CDIH)=4.795 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 | ------------------------------------------------------------------------------- NBONDS: found 576213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2029.707 E(kin)=7152.156 temperature=497.083 | | Etotal =-9181.863 grad(E)=34.456 E(BOND)=2121.146 E(ANGL)=2048.765 | | E(DIHE)=1510.216 E(IMPR)=241.760 E(VDW )=363.040 E(ELEC)=-15509.943 | | E(HARM)=0.000 E(CDIH)=14.440 E(NCS )=0.000 E(NOE )=28.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1958.747 E(kin)=7204.879 temperature=500.747 | | Etotal =-9163.626 grad(E)=34.630 E(BOND)=2166.741 E(ANGL)=2011.909 | | E(DIHE)=1524.066 E(IMPR)=237.109 E(VDW )=311.580 E(ELEC)=-15457.882 | | E(HARM)=0.000 E(CDIH)=15.953 E(NCS )=0.000 E(NOE )=26.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.863 E(kin)=48.098 temperature=3.343 | | Etotal =60.494 grad(E)=0.311 E(BOND)=44.064 E(ANGL)=34.744 | | E(DIHE)=8.127 E(IMPR)=5.771 E(VDW )=39.276 E(ELEC)=35.322 | | E(HARM)=0.000 E(CDIH)=4.337 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 1050 steps ----------------------------- | E(kin)+E(total)=-1449.030 E(kin)=7207.375 temperature=500.921 | | Etotal =-8656.405 grad(E)=35.217 E(BOND)=2229.162 E(ANGL)=2025.614 | | E(DIHE)=1566.718 E(IMPR)=230.714 E(VDW )=463.212 E(ELEC)=-15217.633 | | E(HARM)=0.000 E(CDIH)=15.922 E(NCS )=0.000 E(NOE )=29.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=576.939 E(kin)=54.219 temperature=3.768 | | Etotal =566.522 grad(E)=0.764 E(BOND)=83.689 E(ANGL)=54.464 | | E(DIHE)=81.945 E(IMPR)=15.419 E(VDW )=91.567 E(ELEC)=394.809 | | E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=6.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1992.544 E(kin)=7302.892 temperature=507.559 | | Etotal =-9295.436 grad(E)=34.108 E(BOND)=2107.985 E(ANGL)=1952.035 | | E(DIHE)=1491.686 E(IMPR)=235.238 E(VDW )=402.653 E(ELEC)=-15519.033 | | E(HARM)=0.000 E(CDIH)=15.083 E(NCS )=0.000 E(NOE )=18.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1977.297 E(kin)=7193.012 temperature=499.922 | | Etotal =-9170.309 grad(E)=34.637 E(BOND)=2162.121 E(ANGL)=2031.775 | | E(DIHE)=1499.991 E(IMPR)=244.343 E(VDW )=375.866 E(ELEC)=-15529.124 | | E(HARM)=0.000 E(CDIH)=18.244 E(NCS )=0.000 E(NOE )=26.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.778 E(kin)=53.486 temperature=3.717 | | Etotal =53.374 grad(E)=0.339 E(BOND)=46.412 E(ANGL)=45.741 | | E(DIHE)=8.619 E(IMPR)=5.296 E(VDW )=30.062 E(ELEC)=28.627 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=4.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1473.043 E(kin)=7206.722 temperature=500.875 | | Etotal =-8679.764 grad(E)=35.190 E(BOND)=2226.115 E(ANGL)=2025.894 | | E(DIHE)=1563.685 E(IMPR)=231.333 E(VDW )=459.242 E(ELEC)=-15231.791 | | E(HARM)=0.000 E(CDIH)=16.027 E(NCS )=0.000 E(NOE )=29.731 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=574.331 E(kin)=54.269 temperature=3.772 | | Etotal =563.868 grad(E)=0.759 E(BOND)=83.537 E(ANGL)=54.113 | | E(DIHE)=81.279 E(IMPR)=15.371 E(VDW )=91.517 E(ELEC)=391.198 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=6.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1933.873 E(kin)=7232.089 temperature=502.638 | | Etotal =-9165.962 grad(E)=34.260 E(BOND)=2192.436 E(ANGL)=1978.906 | | E(DIHE)=1487.132 E(IMPR)=249.933 E(VDW )=316.662 E(ELEC)=-15435.885 | | E(HARM)=0.000 E(CDIH)=19.277 E(NCS )=0.000 E(NOE )=25.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1939.252 E(kin)=7184.981 temperature=499.364 | | Etotal =-9124.234 grad(E)=34.666 E(BOND)=2166.476 E(ANGL)=2023.746 | | E(DIHE)=1488.439 E(IMPR)=248.082 E(VDW )=388.618 E(ELEC)=-15481.087 | | E(HARM)=0.000 E(CDIH)=15.621 E(NCS )=0.000 E(NOE )=25.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.189 E(kin)=58.323 temperature=4.054 | | Etotal =66.688 grad(E)=0.385 E(BOND)=43.802 E(ANGL)=29.776 | | E(DIHE)=9.237 E(IMPR)=7.637 E(VDW )=24.523 E(ELEC)=39.824 | | E(HARM)=0.000 E(CDIH)=4.099 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1493.313 E(kin)=7205.777 temperature=500.810 | | Etotal =-8699.089 grad(E)=35.167 E(BOND)=2223.522 E(ANGL)=2025.801 | | E(DIHE)=1560.413 E(IMPR)=232.061 E(VDW )=456.171 E(ELEC)=-15242.630 | | E(HARM)=0.000 E(CDIH)=16.010 E(NCS )=0.000 E(NOE )=29.564 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=569.778 E(kin)=54.631 temperature=3.797 | | Etotal =559.046 grad(E)=0.755 E(BOND)=83.105 E(ANGL)=53.288 | | E(DIHE)=80.983 E(IMPR)=15.499 E(VDW )=90.801 E(ELEC)=386.051 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=6.187 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1959.365 E(kin)=7181.058 temperature=499.092 | | Etotal =-9140.424 grad(E)=34.193 E(BOND)=2145.793 E(ANGL)=1994.269 | | E(DIHE)=1529.293 E(IMPR)=248.458 E(VDW )=273.633 E(ELEC)=-15379.616 | | E(HARM)=0.000 E(CDIH)=13.732 E(NCS )=0.000 E(NOE )=34.014 | | 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)=-1968.871 E(kin)=7195.031 temperature=500.063 | | Etotal =-9163.903 grad(E)=34.725 E(BOND)=2166.953 E(ANGL)=2010.866 | | E(DIHE)=1493.647 E(IMPR)=242.713 E(VDW )=301.556 E(ELEC)=-15428.616 | | E(HARM)=0.000 E(CDIH)=17.221 E(NCS )=0.000 E(NOE )=31.756 | | 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)=22.413 E(kin)=47.380 temperature=3.293 | | Etotal =49.404 grad(E)=0.321 E(BOND)=46.053 E(ANGL)=28.979 | | E(DIHE)=12.263 E(IMPR)=7.393 E(VDW )=20.558 E(ELEC)=28.958 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=3.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1513.127 E(kin)=7205.329 temperature=500.778 | | Etotal =-8718.456 grad(E)=35.149 E(BOND)=2221.165 E(ANGL)=2025.178 | | E(DIHE)=1557.631 E(IMPR)=232.505 E(VDW )=449.729 E(ELEC)=-15250.380 | | E(HARM)=0.000 E(CDIH)=16.060 E(NCS )=0.000 E(NOE )=29.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=565.837 E(kin)=54.391 temperature=3.780 | | Etotal =555.193 grad(E)=0.747 E(BOND)=82.673 E(ANGL)=52.585 | | E(DIHE)=80.432 E(IMPR)=15.395 E(VDW )=94.199 E(ELEC)=379.792 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=6.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1836.891 E(kin)=7185.687 temperature=499.413 | | Etotal =-9022.578 grad(E)=34.633 E(BOND)=2216.413 E(ANGL)=1975.845 | | E(DIHE)=1497.675 E(IMPR)=237.813 E(VDW )=249.425 E(ELEC)=-15237.584 | | E(HARM)=0.000 E(CDIH)=16.762 E(NCS )=0.000 E(NOE )=21.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1892.715 E(kin)=7180.830 temperature=499.076 | | Etotal =-9073.545 grad(E)=34.771 E(BOND)=2166.218 E(ANGL)=2052.436 | | E(DIHE)=1498.095 E(IMPR)=238.114 E(VDW )=224.591 E(ELEC)=-15295.101 | | E(HARM)=0.000 E(CDIH)=14.158 E(NCS )=0.000 E(NOE )=27.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.549 E(kin)=32.038 temperature=2.227 | | Etotal =40.416 grad(E)=0.194 E(BOND)=36.975 E(ANGL)=32.451 | | E(DIHE)=17.623 E(IMPR)=5.554 E(VDW )=35.448 E(ELEC)=79.552 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=7.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1528.311 E(kin)=7204.349 temperature=500.710 | | Etotal =-8732.660 grad(E)=35.134 E(BOND)=2218.967 E(ANGL)=2026.269 | | E(DIHE)=1555.250 E(IMPR)=232.729 E(VDW )=440.723 E(ELEC)=-15252.169 | | E(HARM)=0.000 E(CDIH)=15.984 E(NCS )=0.000 E(NOE )=29.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=559.394 E(kin)=53.890 temperature=3.745 | | Etotal =548.467 grad(E)=0.736 E(BOND)=82.049 E(ANGL)=52.204 | | E(DIHE)=79.743 E(IMPR)=15.165 E(VDW )=102.544 E(ELEC)=372.562 | | E(HARM)=0.000 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=6.175 | | 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 571904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1839.084 E(kin)=7212.737 temperature=501.293 | | Etotal =-9051.821 grad(E)=34.626 E(BOND)=2157.605 E(ANGL)=2009.864 | | E(DIHE)=1513.783 E(IMPR)=248.736 E(VDW )=237.936 E(ELEC)=-15271.721 | | E(HARM)=0.000 E(CDIH)=21.557 E(NCS )=0.000 E(NOE )=30.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1845.935 E(kin)=7195.248 temperature=500.078 | | Etotal =-9041.183 grad(E)=34.833 E(BOND)=2175.657 E(ANGL)=2012.498 | | E(DIHE)=1501.315 E(IMPR)=249.799 E(VDW )=268.586 E(ELEC)=-15293.023 | | E(HARM)=0.000 E(CDIH)=14.490 E(NCS )=0.000 E(NOE )=29.496 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.271 E(kin)=43.397 temperature=3.016 | | Etotal =46.193 grad(E)=0.284 E(BOND)=37.120 E(ANGL)=25.385 | | E(DIHE)=13.516 E(IMPR)=6.649 E(VDW )=27.428 E(ELEC)=33.295 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=4.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1540.527 E(kin)=7203.999 temperature=500.686 | | Etotal =-8744.526 grad(E)=35.122 E(BOND)=2217.301 E(ANGL)=2025.739 | | E(DIHE)=1553.175 E(IMPR)=233.386 E(VDW )=434.103 E(ELEC)=-15253.740 | | E(HARM)=0.000 E(CDIH)=15.926 E(NCS )=0.000 E(NOE )=29.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=551.938 E(kin)=53.553 temperature=3.722 | | Etotal =541.155 grad(E)=0.727 E(BOND)=81.212 E(ANGL)=51.500 | | E(DIHE)=78.924 E(IMPR)=15.284 E(VDW )=105.998 E(ELEC)=365.470 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=6.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1899.869 E(kin)=7160.230 temperature=497.644 | | Etotal =-9060.099 grad(E)=35.010 E(BOND)=2232.890 E(ANGL)=2007.884 | | E(DIHE)=1474.712 E(IMPR)=237.835 E(VDW )=227.451 E(ELEC)=-15284.849 | | E(HARM)=0.000 E(CDIH)=12.947 E(NCS )=0.000 E(NOE )=31.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1865.295 E(kin)=7202.080 temperature=500.553 | | Etotal =-9067.375 grad(E)=34.770 E(BOND)=2168.142 E(ANGL)=1990.041 | | E(DIHE)=1486.945 E(IMPR)=246.249 E(VDW )=203.034 E(ELEC)=-15207.038 | | E(HARM)=0.000 E(CDIH)=15.242 E(NCS )=0.000 E(NOE )=30.011 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.479 E(kin)=36.652 temperature=2.547 | | Etotal =40.389 grad(E)=0.187 E(BOND)=47.634 E(ANGL)=29.489 | | E(DIHE)=10.144 E(IMPR)=6.119 E(VDW )=14.739 E(ELEC)=51.756 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=5.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1552.556 E(kin)=7203.928 temperature=500.681 | | Etotal =-8756.484 grad(E)=35.109 E(BOND)=2215.480 E(ANGL)=2024.417 | | E(DIHE)=1550.722 E(IMPR)=233.862 E(VDW )=425.545 E(ELEC)=-15252.010 | | E(HARM)=0.000 E(CDIH)=15.901 E(NCS )=0.000 E(NOE )=29.599 | | 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 1350 steps ----------------------- | E(kin)+E(total)=545.097 E(kin)=53.025 temperature=3.685 | | Etotal =534.584 grad(E)=0.717 E(BOND)=80.755 E(ANGL)=51.300 | | E(DIHE)=78.477 E(IMPR)=15.239 E(VDW )=112.835 E(ELEC)=358.884 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=6.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1781.852 E(kin)=7210.674 temperature=501.150 | | Etotal =-8992.527 grad(E)=34.833 E(BOND)=2185.467 E(ANGL)=2047.177 | | E(DIHE)=1479.011 E(IMPR)=249.185 E(VDW )=247.941 E(ELEC)=-15236.765 | | E(HARM)=0.000 E(CDIH)=15.427 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1809.026 E(kin)=7180.154 temperature=499.029 | | Etotal =-8989.179 grad(E)=34.775 E(BOND)=2167.086 E(ANGL)=2032.596 | | E(DIHE)=1479.872 E(IMPR)=254.035 E(VDW )=231.314 E(ELEC)=-15198.994 | | E(HARM)=0.000 E(CDIH)=15.091 E(NCS )=0.000 E(NOE )=29.821 | | 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)=60.604 E(kin)=50.616 temperature=3.518 | | Etotal =70.198 grad(E)=0.352 E(BOND)=47.156 E(ANGL)=34.221 | | E(DIHE)=9.284 E(IMPR)=9.565 E(VDW )=17.068 E(ELEC)=42.545 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=5.035 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1561.715 E(kin)=7203.079 temperature=500.622 | | Etotal =-8764.794 grad(E)=35.097 E(BOND)=2213.752 E(ANGL)=2024.709 | | E(DIHE)=1548.192 E(IMPR)=234.583 E(VDW )=418.608 E(ELEC)=-15250.117 | | E(HARM)=0.000 E(CDIH)=15.872 E(NCS )=0.000 E(NOE )=29.607 | | 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 1400 steps ----------------------- | E(kin)+E(total)=537.508 E(kin)=53.124 temperature=3.692 | | Etotal =526.892 grad(E)=0.710 E(BOND)=80.303 E(ANGL)=50.811 | | E(DIHE)=78.196 E(IMPR)=15.531 E(VDW )=116.562 E(ELEC)=352.646 | | E(HARM)=0.000 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=6.057 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1823.243 E(kin)=7128.300 temperature=495.425 | | Etotal =-8951.543 grad(E)=35.178 E(BOND)=2241.164 E(ANGL)=2047.299 | | E(DIHE)=1472.019 E(IMPR)=250.445 E(VDW )=231.494 E(ELEC)=-15237.505 | | E(HARM)=0.000 E(CDIH)=20.235 E(NCS )=0.000 E(NOE )=23.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1821.115 E(kin)=7198.411 temperature=500.298 | | Etotal =-9019.526 grad(E)=34.730 E(BOND)=2176.595 E(ANGL)=2049.424 | | E(DIHE)=1477.561 E(IMPR)=242.174 E(VDW )=267.055 E(ELEC)=-15274.087 | | E(HARM)=0.000 E(CDIH)=16.299 E(NCS )=0.000 E(NOE )=25.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.388 E(kin)=35.300 temperature=2.453 | | Etotal =38.209 grad(E)=0.204 E(BOND)=37.643 E(ANGL)=33.371 | | E(DIHE)=8.750 E(IMPR)=12.981 E(VDW )=38.169 E(ELEC)=39.402 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=6.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1570.660 E(kin)=7202.918 temperature=500.611 | | Etotal =-8773.578 grad(E)=35.085 E(BOND)=2212.471 E(ANGL)=2025.561 | | E(DIHE)=1545.756 E(IMPR)=234.845 E(VDW )=413.382 E(ELEC)=-15250.943 | | E(HARM)=0.000 E(CDIH)=15.887 E(NCS )=0.000 E(NOE )=29.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=530.294 E(kin)=52.617 temperature=3.657 | | Etotal =519.858 grad(E)=0.702 E(BOND)=79.505 E(ANGL)=50.512 | | E(DIHE)=77.926 E(IMPR)=15.512 E(VDW )=118.038 E(ELEC)=346.618 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=6.124 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1840.670 E(kin)=7101.757 temperature=493.580 | | Etotal =-8942.427 grad(E)=34.698 E(BOND)=2219.837 E(ANGL)=2030.448 | | E(DIHE)=1505.269 E(IMPR)=246.734 E(VDW )=228.941 E(ELEC)=-15232.922 | | E(HARM)=0.000 E(CDIH)=24.023 E(NCS )=0.000 E(NOE )=35.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1794.997 E(kin)=7193.928 temperature=499.986 | | Etotal =-8988.925 grad(E)=34.856 E(BOND)=2179.188 E(ANGL)=2032.504 | | E(DIHE)=1479.184 E(IMPR)=242.548 E(VDW )=255.805 E(ELEC)=-15220.653 | | E(HARM)=0.000 E(CDIH)=14.521 E(NCS )=0.000 E(NOE )=27.978 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.035 E(kin)=50.547 temperature=3.513 | | Etotal =64.184 grad(E)=0.244 E(BOND)=41.232 E(ANGL)=51.498 | | E(DIHE)=10.303 E(IMPR)=7.444 E(VDW )=30.653 E(ELEC)=41.164 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=5.251 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1578.138 E(kin)=7202.618 temperature=500.590 | | Etotal =-8780.756 grad(E)=35.077 E(BOND)=2211.361 E(ANGL)=2025.793 | | E(DIHE)=1543.537 E(IMPR)=235.101 E(VDW )=408.129 E(ELEC)=-15249.934 | | E(HARM)=0.000 E(CDIH)=15.841 E(NCS )=0.000 E(NOE )=29.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=523.001 E(kin)=52.574 temperature=3.654 | | Etotal =512.714 grad(E)=0.693 E(BOND)=78.757 E(ANGL)=50.561 | | E(DIHE)=77.565 E(IMPR)=15.374 E(VDW )=119.583 E(ELEC)=340.918 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=6.102 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1748.483 E(kin)=7192.414 temperature=499.881 | | Etotal =-8940.897 grad(E)=34.955 E(BOND)=2238.337 E(ANGL)=2014.094 | | E(DIHE)=1462.072 E(IMPR)=269.400 E(VDW )=225.693 E(ELEC)=-15196.003 | | E(HARM)=0.000 E(CDIH)=8.054 E(NCS )=0.000 E(NOE )=37.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1757.007 E(kin)=7185.788 temperature=499.420 | | Etotal =-8942.794 grad(E)=34.921 E(BOND)=2186.800 E(ANGL)=2003.503 | | E(DIHE)=1474.829 E(IMPR)=253.075 E(VDW )=217.224 E(ELEC)=-15127.733 | | E(HARM)=0.000 E(CDIH)=15.320 E(NCS )=0.000 E(NOE )=34.187 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.818 E(kin)=38.097 temperature=2.648 | | Etotal =35.475 grad(E)=0.219 E(BOND)=35.528 E(ANGL)=37.413 | | E(DIHE)=12.336 E(IMPR)=10.865 E(VDW )=29.593 E(ELEC)=45.290 | | E(HARM)=0.000 E(CDIH)=7.060 E(NCS )=0.000 E(NOE )=3.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1583.908 E(kin)=7202.075 temperature=500.552 | | Etotal =-8785.983 grad(E)=35.072 E(BOND)=2210.569 E(ANGL)=2025.074 | | E(DIHE)=1541.321 E(IMPR)=235.681 E(VDW )=401.971 E(ELEC)=-15245.992 | | E(HARM)=0.000 E(CDIH)=15.824 E(NCS )=0.000 E(NOE )=29.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=515.481 E(kin)=52.254 temperature=3.632 | | Etotal =505.229 grad(E)=0.683 E(BOND)=77.860 E(ANGL)=50.345 | | E(DIHE)=77.296 E(IMPR)=15.577 E(VDW )=122.494 E(ELEC)=336.167 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=6.092 | | 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 566676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1791.777 E(kin)=7243.942 temperature=503.462 | | Etotal =-9035.719 grad(E)=34.903 E(BOND)=2246.873 E(ANGL)=1999.496 | | E(DIHE)=1501.548 E(IMPR)=274.986 E(VDW )=301.580 E(ELEC)=-15410.103 | | E(HARM)=0.000 E(CDIH)=9.477 E(NCS )=0.000 E(NOE )=40.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1779.713 E(kin)=7200.532 temperature=500.445 | | Etotal =-8980.245 grad(E)=34.922 E(BOND)=2196.302 E(ANGL)=2015.273 | | E(DIHE)=1483.781 E(IMPR)=263.117 E(VDW )=271.631 E(ELEC)=-15258.616 | | E(HARM)=0.000 E(CDIH)=16.225 E(NCS )=0.000 E(NOE )=32.042 | | 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)=21.655 E(kin)=32.092 temperature=2.230 | | Etotal =35.450 grad(E)=0.172 E(BOND)=34.245 E(ANGL)=32.206 | | E(DIHE)=15.220 E(IMPR)=3.543 E(VDW )=39.569 E(ELEC)=67.952 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=5.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1590.027 E(kin)=7202.027 temperature=500.549 | | Etotal =-8792.054 grad(E)=35.067 E(BOND)=2210.123 E(ANGL)=2024.767 | | E(DIHE)=1539.523 E(IMPR)=236.539 E(VDW )=397.898 E(ELEC)=-15246.386 | | E(HARM)=0.000 E(CDIH)=15.837 E(NCS )=0.000 E(NOE )=29.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=508.520 E(kin)=51.744 temperature=3.596 | | Etotal =498.459 grad(E)=0.674 E(BOND)=76.912 E(ANGL)=49.907 | | E(DIHE)=76.781 E(IMPR)=16.070 E(VDW )=122.878 E(ELEC)=331.098 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=6.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1785.261 E(kin)=7222.596 temperature=501.979 | | Etotal =-9007.857 grad(E)=35.068 E(BOND)=2172.150 E(ANGL)=2035.503 | | E(DIHE)=1476.361 E(IMPR)=227.273 E(VDW )=187.921 E(ELEC)=-15158.328 | | E(HARM)=0.000 E(CDIH)=17.118 E(NCS )=0.000 E(NOE )=34.145 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1782.381 E(kin)=7193.362 temperature=499.947 | | Etotal =-8975.742 grad(E)=34.930 E(BOND)=2193.789 E(ANGL)=2033.952 | | E(DIHE)=1487.971 E(IMPR)=244.766 E(VDW )=248.661 E(ELEC)=-15232.973 | | E(HARM)=0.000 E(CDIH)=18.547 E(NCS )=0.000 E(NOE )=29.544 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.684 E(kin)=53.940 temperature=3.749 | | Etotal =66.632 grad(E)=0.248 E(BOND)=39.366 E(ANGL)=37.333 | | E(DIHE)=10.424 E(IMPR)=16.874 E(VDW )=37.408 E(ELEC)=65.259 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=5.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1595.856 E(kin)=7201.764 temperature=500.531 | | Etotal =-8797.620 grad(E)=35.063 E(BOND)=2209.628 E(ANGL)=2025.046 | | E(DIHE)=1537.961 E(IMPR)=236.788 E(VDW )=393.376 E(ELEC)=-15245.980 | | E(HARM)=0.000 E(CDIH)=15.919 E(NCS )=0.000 E(NOE )=29.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=501.906 E(kin)=51.833 temperature=3.602 | | Etotal =491.994 grad(E)=0.665 E(BOND)=76.099 E(ANGL)=49.598 | | E(DIHE)=76.145 E(IMPR)=16.156 E(VDW )=123.848 E(ELEC)=326.249 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=6.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1767.125 E(kin)=7162.302 temperature=497.788 | | Etotal =-8929.426 grad(E)=35.255 E(BOND)=2199.411 E(ANGL)=2063.288 | | E(DIHE)=1493.221 E(IMPR)=252.200 E(VDW )=156.489 E(ELEC)=-15132.716 | | E(HARM)=0.000 E(CDIH)=15.030 E(NCS )=0.000 E(NOE )=23.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1762.510 E(kin)=7191.297 temperature=499.803 | | Etotal =-8953.806 grad(E)=34.962 E(BOND)=2194.122 E(ANGL)=2017.636 | | E(DIHE)=1489.563 E(IMPR)=243.384 E(VDW )=258.073 E(ELEC)=-15205.976 | | E(HARM)=0.000 E(CDIH)=18.517 E(NCS )=0.000 E(NOE )=30.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.037 E(kin)=48.006 temperature=3.336 | | Etotal =53.767 grad(E)=0.410 E(BOND)=38.620 E(ANGL)=31.463 | | E(DIHE)=5.407 E(IMPR)=8.762 E(VDW )=64.181 E(ELEC)=49.208 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=5.021 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1600.757 E(kin)=7201.457 temperature=500.509 | | Etotal =-8802.214 grad(E)=35.060 E(BOND)=2209.172 E(ANGL)=2024.828 | | E(DIHE)=1536.537 E(IMPR)=236.982 E(VDW )=389.396 E(ELEC)=-15244.803 | | E(HARM)=0.000 E(CDIH)=15.996 E(NCS )=0.000 E(NOE )=29.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=495.291 E(kin)=51.755 temperature=3.597 | | Etotal =485.510 grad(E)=0.659 E(BOND)=75.309 E(ANGL)=49.176 | | E(DIHE)=75.467 E(IMPR)=16.027 E(VDW )=124.623 E(ELEC)=321.597 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=6.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1842.261 E(kin)=7192.502 temperature=499.887 | | Etotal =-9034.763 grad(E)=34.632 E(BOND)=2150.991 E(ANGL)=2064.737 | | E(DIHE)=1496.189 E(IMPR)=261.277 E(VDW )=268.000 E(ELEC)=-15320.287 | | E(HARM)=0.000 E(CDIH)=19.176 E(NCS )=0.000 E(NOE )=25.153 | | 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)=-1787.391 E(kin)=7202.594 temperature=500.588 | | Etotal =-8989.984 grad(E)=34.953 E(BOND)=2189.754 E(ANGL)=2031.653 | | E(DIHE)=1505.134 E(IMPR)=240.148 E(VDW )=232.683 E(ELEC)=-15226.999 | | E(HARM)=0.000 E(CDIH)=12.313 E(NCS )=0.000 E(NOE )=25.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.296 E(kin)=39.500 temperature=2.745 | | Etotal =54.920 grad(E)=0.223 E(BOND)=32.232 E(ANGL)=30.595 | | E(DIHE)=6.735 E(IMPR)=10.472 E(VDW )=42.092 E(ELEC)=83.957 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=5.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1606.090 E(kin)=7201.489 temperature=500.512 | | Etotal =-8807.579 grad(E)=35.057 E(BOND)=2208.617 E(ANGL)=2025.023 | | E(DIHE)=1535.640 E(IMPR)=237.072 E(VDW )=384.919 E(ELEC)=-15244.294 | | E(HARM)=0.000 E(CDIH)=15.890 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=489.196 E(kin)=51.446 temperature=3.576 | | Etotal =479.635 grad(E)=0.651 E(BOND)=74.496 E(ANGL)=48.757 | | E(DIHE)=74.574 E(IMPR)=15.904 E(VDW )=125.776 E(ELEC)=317.301 | | E(HARM)=0.000 E(CDIH)=4.871 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 | ------------------------------------------------------------------------------- NBONDS: found 567223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1843.464 E(kin)=7178.629 temperature=498.923 | | Etotal =-9022.093 grad(E)=34.500 E(BOND)=2181.714 E(ANGL)=2001.337 | | E(DIHE)=1477.240 E(IMPR)=266.943 E(VDW )=317.175 E(ELEC)=-15325.934 | | E(HARM)=0.000 E(CDIH)=19.813 E(NCS )=0.000 E(NOE )=39.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1856.717 E(kin)=7193.264 temperature=499.940 | | Etotal =-9049.980 grad(E)=34.950 E(BOND)=2192.827 E(ANGL)=2025.665 | | E(DIHE)=1484.138 E(IMPR)=263.508 E(VDW )=278.038 E(ELEC)=-15335.247 | | E(HARM)=0.000 E(CDIH)=17.188 E(NCS )=0.000 E(NOE )=23.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.092 E(kin)=47.997 temperature=3.336 | | Etotal =58.588 grad(E)=0.344 E(BOND)=28.503 E(ANGL)=32.342 | | E(DIHE)=4.085 E(IMPR)=9.310 E(VDW )=22.305 E(ELEC)=34.786 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=7.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1613.052 E(kin)=7201.261 temperature=500.496 | | Etotal =-8814.312 grad(E)=35.054 E(BOND)=2208.179 E(ANGL)=2025.041 | | E(DIHE)=1534.209 E(IMPR)=237.807 E(VDW )=381.950 E(ELEC)=-15246.821 | | E(HARM)=0.000 E(CDIH)=15.926 E(NCS )=0.000 E(NOE )=29.397 | | 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 1800 steps ----------------------- | E(kin)+E(total)=484.146 E(kin)=51.371 temperature=3.570 | | Etotal =474.702 grad(E)=0.645 E(BOND)=73.653 E(ANGL)=48.376 | | E(DIHE)=74.019 E(IMPR)=16.346 E(VDW )=125.309 E(ELEC)=313.273 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=6.187 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1718.159 E(kin)=7214.938 temperature=501.446 | | Etotal =-8933.097 grad(E)=35.201 E(BOND)=2200.542 E(ANGL)=2023.367 | | E(DIHE)=1485.851 E(IMPR)=261.316 E(VDW )=235.824 E(ELEC)=-15192.239 | | E(HARM)=0.000 E(CDIH)=13.655 E(NCS )=0.000 E(NOE )=38.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1715.896 E(kin)=7181.735 temperature=499.139 | | Etotal =-8897.631 grad(E)=35.112 E(BOND)=2196.448 E(ANGL)=2069.304 | | E(DIHE)=1486.362 E(IMPR)=260.825 E(VDW )=243.366 E(ELEC)=-15197.813 | | E(HARM)=0.000 E(CDIH)=15.880 E(NCS )=0.000 E(NOE )=27.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.850 E(kin)=46.822 temperature=3.254 | | Etotal =51.192 grad(E)=0.296 E(BOND)=30.942 E(ANGL)=38.107 | | E(DIHE)=6.827 E(IMPR)=7.016 E(VDW )=27.342 E(ELEC)=40.902 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=4.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1615.831 E(kin)=7200.733 temperature=500.459 | | Etotal =-8816.564 grad(E)=35.056 E(BOND)=2207.862 E(ANGL)=2026.237 | | E(DIHE)=1532.916 E(IMPR)=238.429 E(VDW )=378.204 E(ELEC)=-15245.496 | | E(HARM)=0.000 E(CDIH)=15.925 E(NCS )=0.000 E(NOE )=29.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=477.915 E(kin)=51.351 temperature=3.569 | | Etotal =468.514 grad(E)=0.638 E(BOND)=72.853 E(ANGL)=48.660 | | E(DIHE)=73.432 E(IMPR)=16.590 E(VDW )=125.711 E(ELEC)=309.186 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=6.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1746.702 E(kin)=7166.145 temperature=498.055 | | Etotal =-8912.847 grad(E)=35.267 E(BOND)=2163.777 E(ANGL)=2110.747 | | E(DIHE)=1460.079 E(IMPR)=227.168 E(VDW )=183.716 E(ELEC)=-15101.568 | | E(HARM)=0.000 E(CDIH)=14.755 E(NCS )=0.000 E(NOE )=28.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1766.795 E(kin)=7196.278 temperature=500.149 | | Etotal =-8963.073 grad(E)=35.021 E(BOND)=2190.407 E(ANGL)=2023.935 | | E(DIHE)=1472.977 E(IMPR)=239.504 E(VDW )=252.783 E(ELEC)=-15192.370 | | E(HARM)=0.000 E(CDIH)=17.433 E(NCS )=0.000 E(NOE )=32.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.186 E(kin)=36.824 temperature=2.559 | | Etotal =38.585 grad(E)=0.236 E(BOND)=40.028 E(ANGL)=41.617 | | E(DIHE)=5.630 E(IMPR)=13.998 E(VDW )=35.547 E(ELEC)=33.465 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=5.704 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-1619.804 E(kin)=7200.616 temperature=500.451 | | Etotal =-8820.420 grad(E)=35.055 E(BOND)=2207.402 E(ANGL)=2026.176 | | E(DIHE)=1531.339 E(IMPR)=238.457 E(VDW )=374.904 E(ELEC)=-15244.098 | | E(HARM)=0.000 E(CDIH)=15.965 E(NCS )=0.000 E(NOE )=29.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=472.215 E(kin)=51.027 temperature=3.546 | | Etotal =462.945 grad(E)=0.631 E(BOND)=72.235 E(ANGL)=48.489 | | E(DIHE)=73.097 E(IMPR)=16.528 E(VDW )=125.792 E(ELEC)=305.258 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=6.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1837.954 E(kin)=7156.321 temperature=497.372 | | Etotal =-8994.275 grad(E)=35.090 E(BOND)=2135.114 E(ANGL)=2086.827 | | E(DIHE)=1479.678 E(IMPR)=239.905 E(VDW )=190.077 E(ELEC)=-15173.160 | | E(HARM)=0.000 E(CDIH)=25.379 E(NCS )=0.000 E(NOE )=21.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1830.308 E(kin)=7205.188 temperature=500.769 | | Etotal =-9035.496 grad(E)=34.996 E(BOND)=2179.130 E(ANGL)=2032.615 | | E(DIHE)=1461.195 E(IMPR)=233.707 E(VDW )=218.034 E(ELEC)=-15206.917 | | E(HARM)=0.000 E(CDIH)=20.317 E(NCS )=0.000 E(NOE )=26.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.025 E(kin)=41.227 temperature=2.865 | | Etotal =52.379 grad(E)=0.328 E(BOND)=37.637 E(ANGL)=35.859 | | E(DIHE)=9.018 E(IMPR)=4.402 E(VDW )=13.607 E(ELEC)=36.046 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=7.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1625.202 E(kin)=7200.733 temperature=500.459 | | Etotal =-8825.934 grad(E)=35.053 E(BOND)=2206.677 E(ANGL)=2026.341 | | E(DIHE)=1529.540 E(IMPR)=238.335 E(VDW )=370.881 E(ELEC)=-15243.145 | | E(HARM)=0.000 E(CDIH)=16.076 E(NCS )=0.000 E(NOE )=29.359 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=467.366 E(kin)=50.804 temperature=3.531 | | Etotal =458.310 grad(E)=0.625 E(BOND)=71.697 E(ANGL)=48.217 | | E(DIHE)=73.015 E(IMPR)=16.347 E(VDW )=126.639 E(ELEC)=301.431 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=6.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1901.549 E(kin)=7230.479 temperature=502.526 | | Etotal =-9132.028 grad(E)=34.728 E(BOND)=2078.304 E(ANGL)=2051.710 | | E(DIHE)=1470.519 E(IMPR)=247.259 E(VDW )=254.230 E(ELEC)=-15262.601 | | E(HARM)=0.000 E(CDIH)=12.792 E(NCS )=0.000 E(NOE )=15.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1821.221 E(kin)=7202.964 temperature=500.614 | | Etotal =-9024.185 grad(E)=35.026 E(BOND)=2187.783 E(ANGL)=2051.295 | | E(DIHE)=1470.796 E(IMPR)=228.227 E(VDW )=256.278 E(ELEC)=-15261.802 | | E(HARM)=0.000 E(CDIH)=18.374 E(NCS )=0.000 E(NOE )=24.864 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.442 E(kin)=55.868 temperature=3.883 | | Etotal =80.267 grad(E)=0.219 E(BOND)=42.419 E(ANGL)=34.712 | | E(DIHE)=7.842 E(IMPR)=7.582 E(VDW )=30.255 E(ELEC)=51.043 | | E(HARM)=0.000 E(CDIH)=6.500 E(NCS )=0.000 E(NOE )=4.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1630.102 E(kin)=7200.789 temperature=500.463 | | Etotal =-8830.891 grad(E)=35.053 E(BOND)=2206.205 E(ANGL)=2026.965 | | E(DIHE)=1528.072 E(IMPR)=238.083 E(VDW )=368.016 E(ELEC)=-15243.611 | | E(HARM)=0.000 E(CDIH)=16.134 E(NCS )=0.000 E(NOE )=29.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=462.589 E(kin)=50.938 temperature=3.540 | | Etotal =453.780 grad(E)=0.618 E(BOND)=71.173 E(ANGL)=48.084 | | E(DIHE)=72.688 E(IMPR)=16.263 E(VDW )=126.410 E(ELEC)=297.763 | | E(HARM)=0.000 E(CDIH)=4.990 E(NCS )=0.000 E(NOE )=6.201 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4827 SELRPN: 0 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 velocity [A/ps] : -0.00303 -0.01442 -0.00793 ang. mom. [amu A/ps] :-148773.02902-173181.74683-154079.01940 kin. ener. [Kcal/mol] : 0.08080 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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 12547 exclusions, 4287 interactions(1-4) and 8260 GB exclusions NBONDS: found 567787 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)=-771.934 E(kin)=7264.020 temperature=504.858 | | Etotal =-8035.954 grad(E)=34.259 E(BOND)=2036.843 E(ANGL)=2109.995 | | E(DIHE)=2450.864 E(IMPR)=346.163 E(VDW )=254.230 E(ELEC)=-15262.601 | | E(HARM)=0.000 E(CDIH)=12.792 E(NCS )=0.000 E(NOE )=15.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-743.007 E(kin)=7267.690 temperature=505.113 | | Etotal =-8010.697 grad(E)=34.779 E(BOND)=2186.018 E(ANGL)=2012.963 | | E(DIHE)=2344.796 E(IMPR)=285.723 E(VDW )=224.520 E(ELEC)=-15111.296 | | E(HARM)=0.000 E(CDIH)=20.338 E(NCS )=0.000 E(NOE )=26.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-719.322 E(kin)=7192.969 temperature=499.919 | | Etotal =-7912.291 grad(E)=35.234 E(BOND)=2264.590 E(ANGL)=2056.187 | | E(DIHE)=2384.153 E(IMPR)=295.229 E(VDW )=225.154 E(ELEC)=-15179.078 | | E(HARM)=0.000 E(CDIH)=14.802 E(NCS )=0.000 E(NOE )=26.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.454 E(kin)=75.828 temperature=5.270 | | Etotal =73.561 grad(E)=0.449 E(BOND)=59.058 E(ANGL)=44.744 | | E(DIHE)=27.492 E(IMPR)=12.817 E(VDW )=21.766 E(ELEC)=52.880 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=4.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-696.523 E(kin)=7252.742 temperature=504.074 | | Etotal =-7949.264 grad(E)=34.659 E(BOND)=2100.085 E(ANGL)=2030.832 | | E(DIHE)=2346.719 E(IMPR)=255.991 E(VDW )=127.783 E(ELEC)=-14853.638 | | E(HARM)=0.000 E(CDIH)=14.759 E(NCS )=0.000 E(NOE )=28.204 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-745.601 E(kin)=7187.875 temperature=499.565 | | Etotal =-7933.476 grad(E)=35.097 E(BOND)=2243.867 E(ANGL)=2018.055 | | E(DIHE)=2333.130 E(IMPR)=264.384 E(VDW )=196.036 E(ELEC)=-15036.033 | | E(HARM)=0.000 E(CDIH)=18.650 E(NCS )=0.000 E(NOE )=28.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.984 E(kin)=63.308 temperature=4.400 | | Etotal =68.443 grad(E)=0.337 E(BOND)=61.517 E(ANGL)=32.729 | | E(DIHE)=9.094 E(IMPR)=13.071 E(VDW )=29.017 E(ELEC)=65.930 | | E(HARM)=0.000 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=5.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-732.462 E(kin)=7190.422 temperature=499.742 | | Etotal =-7922.883 grad(E)=35.165 E(BOND)=2254.228 E(ANGL)=2037.121 | | E(DIHE)=2358.641 E(IMPR)=279.807 E(VDW )=210.595 E(ELEC)=-15107.555 | | E(HARM)=0.000 E(CDIH)=16.726 E(NCS )=0.000 E(NOE )=27.553 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=28.485 E(kin)=69.896 temperature=4.858 | | Etotal =71.834 grad(E)=0.403 E(BOND)=61.184 E(ANGL)=43.590 | | E(DIHE)=32.712 E(IMPR)=20.135 E(VDW )=29.493 E(ELEC)=93.204 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=5.234 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-712.501 E(kin)=7146.565 temperature=496.694 | | Etotal =-7859.067 grad(E)=35.290 E(BOND)=2290.644 E(ANGL)=2026.150 | | E(DIHE)=2308.884 E(IMPR)=261.233 E(VDW )=219.602 E(ELEC)=-15017.363 | | E(HARM)=0.000 E(CDIH)=17.007 E(NCS )=0.000 E(NOE )=34.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-686.607 E(kin)=7194.742 temperature=500.043 | | Etotal =-7881.350 grad(E)=35.146 E(BOND)=2252.606 E(ANGL)=2031.121 | | E(DIHE)=2330.168 E(IMPR)=262.739 E(VDW )=160.205 E(ELEC)=-14963.666 | | E(HARM)=0.000 E(CDIH)=15.132 E(NCS )=0.000 E(NOE )=30.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.617 E(kin)=55.183 temperature=3.835 | | Etotal =53.652 grad(E)=0.229 E(BOND)=54.617 E(ANGL)=31.439 | | E(DIHE)=14.930 E(IMPR)=8.575 E(VDW )=29.909 E(ELEC)=54.117 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=5.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-717.177 E(kin)=7191.862 temperature=499.842 | | Etotal =-7909.039 grad(E)=35.159 E(BOND)=2253.688 E(ANGL)=2035.121 | | E(DIHE)=2349.150 E(IMPR)=274.117 E(VDW )=193.798 E(ELEC)=-15059.592 | | E(HARM)=0.000 E(CDIH)=16.195 E(NCS )=0.000 E(NOE )=28.484 | | 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 150 steps ----------------------- | E(kin)+E(total)=32.710 E(kin)=65.392 temperature=4.545 | | Etotal =69.159 grad(E)=0.355 E(BOND)=59.081 E(ANGL)=40.053 | | E(DIHE)=31.110 E(IMPR)=18.961 E(VDW )=37.978 E(ELEC)=106.623 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=5.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-744.446 E(kin)=7143.429 temperature=496.476 | | Etotal =-7887.875 grad(E)=35.087 E(BOND)=2242.533 E(ANGL)=2064.088 | | E(DIHE)=2304.702 E(IMPR)=275.898 E(VDW )=84.498 E(ELEC)=-14893.723 | | E(HARM)=0.000 E(CDIH)=13.526 E(NCS )=0.000 E(NOE )=20.603 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-747.617 E(kin)=7198.205 temperature=500.283 | | Etotal =-7945.822 grad(E)=35.034 E(BOND)=2244.587 E(ANGL)=2026.614 | | E(DIHE)=2319.369 E(IMPR)=273.325 E(VDW )=160.034 E(ELEC)=-15015.684 | | E(HARM)=0.000 E(CDIH)=18.910 E(NCS )=0.000 E(NOE )=27.023 | | 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)=18.101 E(kin)=54.043 temperature=3.756 | | Etotal =49.574 grad(E)=0.188 E(BOND)=45.107 E(ANGL)=35.840 | | E(DIHE)=11.139 E(IMPR)=10.687 E(VDW )=46.637 E(ELEC)=66.110 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=3.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-724.787 E(kin)=7193.448 temperature=499.953 | | Etotal =-7918.235 grad(E)=35.128 E(BOND)=2251.412 E(ANGL)=2032.994 | | E(DIHE)=2341.705 E(IMPR)=273.919 E(VDW )=185.357 E(ELEC)=-15048.615 | | E(HARM)=0.000 E(CDIH)=16.873 E(NCS )=0.000 E(NOE )=28.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=32.529 E(kin)=62.808 temperature=4.365 | | Etotal =66.748 grad(E)=0.326 E(BOND)=56.054 E(ANGL)=39.216 | | E(DIHE)=30.384 E(IMPR)=17.272 E(VDW )=42.887 E(ELEC)=99.902 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=5.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 velocity [A/ps] : -0.01037 0.04395 -0.03594 ang. mom. [amu A/ps] : 37287.87532 115848.75582-439053.89403 kin. ener. [Kcal/mol] : 0.96072 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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)=-968.781 E(kin)=6793.690 temperature=472.169 | | Etotal =-7762.471 grad(E)=34.593 E(BOND)=2198.719 E(ANGL)=2122.947 | | E(DIHE)=2304.702 E(IMPR)=386.257 E(VDW )=84.498 E(ELEC)=-14893.723 | | E(HARM)=0.000 E(CDIH)=13.526 E(NCS )=0.000 E(NOE )=20.603 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1362.975 E(kin)=6898.526 temperature=479.455 | | Etotal =-8261.501 grad(E)=34.103 E(BOND)=2157.161 E(ANGL)=1873.534 | | E(DIHE)=2304.188 E(IMPR)=305.017 E(VDW )=148.867 E(ELEC)=-15091.901 | | E(HARM)=0.000 E(CDIH)=11.561 E(NCS )=0.000 E(NOE )=30.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1159.858 E(kin)=6885.350 temperature=478.540 | | Etotal =-8045.208 grad(E)=34.617 E(BOND)=2183.750 E(ANGL)=1955.738 | | E(DIHE)=2305.297 E(IMPR)=335.481 E(VDW )=117.157 E(ELEC)=-14984.843 | | E(HARM)=0.000 E(CDIH)=16.329 E(NCS )=0.000 E(NOE )=25.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.022 E(kin)=44.619 temperature=3.101 | | Etotal =130.277 grad(E)=0.245 E(BOND)=37.850 E(ANGL)=48.899 | | E(DIHE)=6.427 E(IMPR)=19.880 E(VDW )=44.376 E(ELEC)=103.414 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=1.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1446.573 E(kin)=6924.482 temperature=481.259 | | Etotal =-8371.055 grad(E)=34.083 E(BOND)=2114.715 E(ANGL)=1979.808 | | E(DIHE)=2302.634 E(IMPR)=290.392 E(VDW )=211.205 E(ELEC)=-15306.574 | | E(HARM)=0.000 E(CDIH)=10.113 E(NCS )=0.000 E(NOE )=26.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1335.506 E(kin)=6845.267 temperature=475.754 | | Etotal =-8180.774 grad(E)=34.413 E(BOND)=2170.511 E(ANGL)=1963.336 | | E(DIHE)=2315.213 E(IMPR)=303.673 E(VDW )=149.505 E(ELEC)=-15128.353 | | E(HARM)=0.000 E(CDIH)=13.831 E(NCS )=0.000 E(NOE )=31.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.879 E(kin)=51.280 temperature=3.564 | | Etotal =78.883 grad(E)=0.194 E(BOND)=37.455 E(ANGL)=42.072 | | E(DIHE)=12.004 E(IMPR)=8.571 E(VDW )=41.952 E(ELEC)=109.808 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=8.933 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1247.682 E(kin)=6865.308 temperature=477.147 | | Etotal =-8112.991 grad(E)=34.515 E(BOND)=2177.130 E(ANGL)=1959.537 | | E(DIHE)=2310.255 E(IMPR)=319.577 E(VDW )=133.331 E(ELEC)=-15056.598 | | E(HARM)=0.000 E(CDIH)=15.080 E(NCS )=0.000 E(NOE )=28.696 | | 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 100 steps ----------------------- | E(kin)+E(total)=129.508 E(kin)=52.076 temperature=3.619 | | Etotal =127.247 grad(E)=0.243 E(BOND)=38.231 E(ANGL)=45.772 | | E(DIHE)=10.830 E(IMPR)=22.074 E(VDW )=46.111 E(ELEC)=128.549 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=7.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1510.264 E(kin)=6889.370 temperature=478.819 | | Etotal =-8399.634 grad(E)=33.970 E(BOND)=2078.924 E(ANGL)=1886.396 | | E(DIHE)=2313.806 E(IMPR)=300.810 E(VDW )=156.569 E(ELEC)=-15181.187 | | E(HARM)=0.000 E(CDIH)=19.296 E(NCS )=0.000 E(NOE )=25.751 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1461.716 E(kin)=6841.369 temperature=475.483 | | Etotal =-8303.085 grad(E)=34.296 E(BOND)=2160.433 E(ANGL)=1948.423 | | E(DIHE)=2299.899 E(IMPR)=302.329 E(VDW )=164.302 E(ELEC)=-15224.662 | | E(HARM)=0.000 E(CDIH)=16.411 E(NCS )=0.000 E(NOE )=29.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.911 E(kin)=43.901 temperature=3.051 | | Etotal =53.043 grad(E)=0.393 E(BOND)=38.999 E(ANGL)=45.569 | | E(DIHE)=12.229 E(IMPR)=10.129 E(VDW )=44.495 E(ELEC)=51.678 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=5.253 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1319.027 E(kin)=6857.329 temperature=476.592 | | Etotal =-8176.356 grad(E)=34.442 E(BOND)=2171.564 E(ANGL)=1955.832 | | E(DIHE)=2306.803 E(IMPR)=313.828 E(VDW )=143.655 E(ELEC)=-15112.619 | | E(HARM)=0.000 E(CDIH)=15.524 E(NCS )=0.000 E(NOE )=29.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.702 E(kin)=50.771 temperature=3.529 | | Etotal =140.580 grad(E)=0.319 E(BOND)=39.285 E(ANGL)=46.003 | | E(DIHE)=12.324 E(IMPR)=20.619 E(VDW )=47.860 E(ELEC)=134.846 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=6.516 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1586.947 E(kin)=6775.065 temperature=470.875 | | Etotal =-8362.012 grad(E)=34.351 E(BOND)=2162.335 E(ANGL)=1923.935 | | E(DIHE)=2316.930 E(IMPR)=301.894 E(VDW )=160.944 E(ELEC)=-15274.339 | | E(HARM)=0.000 E(CDIH)=14.941 E(NCS )=0.000 E(NOE )=31.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1534.322 E(kin)=6842.263 temperature=475.545 | | Etotal =-8376.585 grad(E)=34.173 E(BOND)=2145.258 E(ANGL)=1949.367 | | E(DIHE)=2315.460 E(IMPR)=298.517 E(VDW )=178.411 E(ELEC)=-15303.257 | | E(HARM)=0.000 E(CDIH)=12.214 E(NCS )=0.000 E(NOE )=27.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.805 E(kin)=55.862 temperature=3.882 | | Etotal =64.908 grad(E)=0.468 E(BOND)=29.503 E(ANGL)=41.581 | | E(DIHE)=9.292 E(IMPR)=8.462 E(VDW )=15.127 E(ELEC)=46.703 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=5.204 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1372.851 E(kin)=6853.562 temperature=476.330 | | Etotal =-8226.413 grad(E)=34.375 E(BOND)=2164.988 E(ANGL)=1954.216 | | E(DIHE)=2308.967 E(IMPR)=310.000 E(VDW )=152.344 E(ELEC)=-15160.279 | | E(HARM)=0.000 E(CDIH)=14.696 E(NCS )=0.000 E(NOE )=28.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.333 E(kin)=52.498 temperature=3.649 | | Etotal =152.946 grad(E)=0.380 E(BOND)=38.792 E(ANGL)=45.026 | | E(DIHE)=12.229 E(IMPR)=19.512 E(VDW )=44.739 E(ELEC)=144.904 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=6.253 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 velocity [A/ps] : -0.01035 0.07095 -0.02715 ang. mom. [amu A/ps] :-175585.71440 161134.94104 127099.33651 kin. ener. [Kcal/mol] : 1.69542 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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)=-1750.070 E(kin)=6475.423 temperature=450.049 | | Etotal =-8225.493 grad(E)=33.929 E(BOND)=2120.327 E(ANGL)=1981.704 | | E(DIHE)=2316.930 E(IMPR)=422.652 E(VDW )=160.944 E(ELEC)=-15274.339 | | E(HARM)=0.000 E(CDIH)=14.941 E(NCS )=0.000 E(NOE )=31.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2126.078 E(kin)=6494.382 temperature=451.367 | | Etotal =-8620.460 grad(E)=33.271 E(BOND)=2092.358 E(ANGL)=1784.093 | | E(DIHE)=2292.856 E(IMPR)=338.168 E(VDW )=227.184 E(ELEC)=-15395.928 | | E(HARM)=0.000 E(CDIH)=15.950 E(NCS )=0.000 E(NOE )=24.859 | | 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)=-2044.754 E(kin)=6520.634 temperature=453.191 | | Etotal =-8565.389 grad(E)=33.460 E(BOND)=2075.612 E(ANGL)=1864.696 | | E(DIHE)=2313.751 E(IMPR)=349.399 E(VDW )=181.527 E(ELEC)=-15388.513 | | E(HARM)=0.000 E(CDIH)=12.737 E(NCS )=0.000 E(NOE )=25.403 | | 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 50 steps ----------------------- | E(kin)+E(total)=129.589 E(kin)=68.184 temperature=4.739 | | Etotal =99.237 grad(E)=0.232 E(BOND)=36.388 E(ANGL)=52.749 | | E(DIHE)=12.674 E(IMPR)=21.794 E(VDW )=29.311 E(ELEC)=60.386 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=6.859 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2139.746 E(kin)=6452.683 temperature=448.469 | | Etotal =-8592.430 grad(E)=33.208 E(BOND)=2070.814 E(ANGL)=1863.785 | | E(DIHE)=2310.958 E(IMPR)=332.105 E(VDW )=212.492 E(ELEC)=-15424.838 | | E(HARM)=0.000 E(CDIH)=14.023 E(NCS )=0.000 E(NOE )=28.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2139.694 E(kin)=6474.603 temperature=449.992 | | Etotal =-8614.297 grad(E)=33.339 E(BOND)=2066.828 E(ANGL)=1811.943 | | E(DIHE)=2298.063 E(IMPR)=330.844 E(VDW )=234.477 E(ELEC)=-15402.206 | | E(HARM)=0.000 E(CDIH)=15.516 E(NCS )=0.000 E(NOE )=30.238 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.355 E(kin)=45.355 temperature=3.152 | | Etotal =45.167 grad(E)=0.273 E(BOND)=39.851 E(ANGL)=33.895 | | E(DIHE)=6.103 E(IMPR)=9.445 E(VDW )=20.448 E(ELEC)=41.863 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=6.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2092.224 E(kin)=6497.618 temperature=451.592 | | Etotal =-8589.843 grad(E)=33.399 E(BOND)=2071.220 E(ANGL)=1838.319 | | E(DIHE)=2305.907 E(IMPR)=340.121 E(VDW )=208.002 E(ELEC)=-15395.360 | | E(HARM)=0.000 E(CDIH)=14.127 E(NCS )=0.000 E(NOE )=27.821 | | 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 100 steps ----------------------- | E(kin)+E(total)=103.768 E(kin)=62.312 temperature=4.331 | | Etotal =80.883 grad(E)=0.261 E(BOND)=38.411 E(ANGL)=51.589 | | E(DIHE)=12.668 E(IMPR)=19.187 E(VDW )=36.600 E(ELEC)=52.406 | | E(HARM)=0.000 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=7.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2149.592 E(kin)=6482.699 temperature=450.555 | | Etotal =-8632.291 grad(E)=33.396 E(BOND)=2071.044 E(ANGL)=1818.573 | | E(DIHE)=2313.681 E(IMPR)=337.140 E(VDW )=171.165 E(ELEC)=-15382.227 | | E(HARM)=0.000 E(CDIH)=17.070 E(NCS )=0.000 E(NOE )=21.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2163.739 E(kin)=6478.271 temperature=450.247 | | Etotal =-8642.010 grad(E)=33.266 E(BOND)=2055.735 E(ANGL)=1832.775 | | E(DIHE)=2306.165 E(IMPR)=336.728 E(VDW )=176.018 E(ELEC)=-15389.468 | | E(HARM)=0.000 E(CDIH)=13.440 E(NCS )=0.000 E(NOE )=26.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.285 E(kin)=35.385 temperature=2.459 | | Etotal =35.692 grad(E)=0.204 E(BOND)=37.714 E(ANGL)=28.508 | | E(DIHE)=9.552 E(IMPR)=11.240 E(VDW )=47.631 E(ELEC)=68.771 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=4.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2116.062 E(kin)=6491.169 temperature=451.144 | | Etotal =-8607.232 grad(E)=33.355 E(BOND)=2066.058 E(ANGL)=1836.471 | | E(DIHE)=2305.993 E(IMPR)=338.990 E(VDW )=197.341 E(ELEC)=-15393.396 | | E(HARM)=0.000 E(CDIH)=13.898 E(NCS )=0.000 E(NOE )=27.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=91.865 E(kin)=55.579 temperature=3.863 | | Etotal =73.422 grad(E)=0.251 E(BOND)=38.871 E(ANGL)=45.299 | | E(DIHE)=11.722 E(IMPR)=17.033 E(VDW )=43.320 E(ELEC)=58.439 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=6.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2350.435 E(kin)=6454.051 temperature=448.564 | | Etotal =-8804.486 grad(E)=33.324 E(BOND)=2120.444 E(ANGL)=1812.445 | | E(DIHE)=2297.038 E(IMPR)=323.122 E(VDW )=267.636 E(ELEC)=-15669.752 | | E(HARM)=0.000 E(CDIH)=12.038 E(NCS )=0.000 E(NOE )=32.544 | | 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)=-2220.624 E(kin)=6499.840 temperature=451.746 | | Etotal =-8720.463 grad(E)=33.151 E(BOND)=2055.704 E(ANGL)=1816.627 | | E(DIHE)=2308.261 E(IMPR)=328.872 E(VDW )=227.806 E(ELEC)=-15502.738 | | E(HARM)=0.000 E(CDIH)=15.949 E(NCS )=0.000 E(NOE )=29.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.784 E(kin)=34.644 temperature=2.408 | | Etotal =80.499 grad(E)=0.203 E(BOND)=34.213 E(ANGL)=53.079 | | E(DIHE)=9.938 E(IMPR)=6.630 E(VDW )=63.920 E(ELEC)=100.007 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=6.376 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2142.203 E(kin)=6493.337 temperature=451.294 | | Etotal =-8635.540 grad(E)=33.304 E(BOND)=2063.469 E(ANGL)=1831.510 | | E(DIHE)=2306.560 E(IMPR)=336.461 E(VDW )=204.957 E(ELEC)=-15420.731 | | E(HARM)=0.000 E(CDIH)=14.410 E(NCS )=0.000 E(NOE )=27.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.771 E(kin)=51.293 temperature=3.565 | | Etotal =89.817 grad(E)=0.256 E(BOND)=38.026 E(ANGL)=48.137 | | E(DIHE)=11.345 E(IMPR)=15.741 E(VDW )=51.019 E(ELEC)=85.460 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=6.503 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 velocity [A/ps] : 0.10231 0.01333 -0.03457 ang. mom. [amu A/ps] :-100309.92539 -83876.43526-161717.88476 kin. ener. [Kcal/mol] : 3.41453 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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)=-2506.173 E(kin)=6156.720 temperature=427.899 | | Etotal =-8662.893 grad(E)=32.987 E(BOND)=2079.571 E(ANGL)=1865.662 | | E(DIHE)=2297.038 E(IMPR)=452.370 E(VDW )=267.636 E(ELEC)=-15669.752 | | E(HARM)=0.000 E(CDIH)=12.038 E(NCS )=0.000 E(NOE )=32.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2996.141 E(kin)=6137.589 temperature=426.569 | | Etotal =-9133.729 grad(E)=32.705 E(BOND)=2049.324 E(ANGL)=1718.477 | | E(DIHE)=2315.069 E(IMPR)=328.468 E(VDW )=284.732 E(ELEC)=-15868.020 | | E(HARM)=0.000 E(CDIH)=12.443 E(NCS )=0.000 E(NOE )=25.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2790.547 E(kin)=6176.502 temperature=429.274 | | Etotal =-8967.049 grad(E)=32.585 E(BOND)=2024.802 E(ANGL)=1770.338 | | E(DIHE)=2303.932 E(IMPR)=371.554 E(VDW )=304.841 E(ELEC)=-15786.807 | | E(HARM)=0.000 E(CDIH)=15.174 E(NCS )=0.000 E(NOE )=29.118 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.606 E(kin)=42.608 temperature=2.961 | | Etotal =146.430 grad(E)=0.299 E(BOND)=30.316 E(ANGL)=43.032 | | E(DIHE)=7.721 E(IMPR)=29.787 E(VDW )=12.989 E(ELEC)=86.913 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=5.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2993.707 E(kin)=6177.528 temperature=429.345 | | Etotal =-9171.235 grad(E)=32.261 E(BOND)=1962.041 E(ANGL)=1742.696 | | E(DIHE)=2286.394 E(IMPR)=361.367 E(VDW )=377.981 E(ELEC)=-15948.403 | | E(HARM)=0.000 E(CDIH)=16.881 E(NCS )=0.000 E(NOE )=29.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3003.436 E(kin)=6114.662 temperature=424.976 | | Etotal =-9118.098 grad(E)=32.292 E(BOND)=1987.835 E(ANGL)=1743.885 | | E(DIHE)=2301.487 E(IMPR)=347.946 E(VDW )=305.179 E(ELEC)=-15847.664 | | E(HARM)=0.000 E(CDIH)=16.607 E(NCS )=0.000 E(NOE )=26.627 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.074 E(kin)=41.674 temperature=2.896 | | Etotal =49.105 grad(E)=0.198 E(BOND)=37.526 E(ANGL)=29.020 | | E(DIHE)=9.424 E(IMPR)=19.368 E(VDW )=53.084 E(ELEC)=68.389 | | E(HARM)=0.000 E(CDIH)=4.682 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2896.991 E(kin)=6145.582 temperature=427.125 | | Etotal =-9042.573 grad(E)=32.438 E(BOND)=2006.319 E(ANGL)=1757.111 | | E(DIHE)=2302.709 E(IMPR)=359.750 E(VDW )=305.010 E(ELEC)=-15817.235 | | E(HARM)=0.000 E(CDIH)=15.890 E(NCS )=0.000 E(NOE )=27.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.266 E(kin)=52.270 temperature=3.633 | | Etotal =132.780 grad(E)=0.293 E(BOND)=38.797 E(ANGL)=39.011 | | E(DIHE)=8.701 E(IMPR)=27.759 E(VDW )=38.644 E(ELEC)=83.913 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=4.447 | | 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 577822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3154.296 E(kin)=6122.133 temperature=425.495 | | Etotal =-9276.429 grad(E)=32.003 E(BOND)=1981.010 E(ANGL)=1670.635 | | E(DIHE)=2317.374 E(IMPR)=349.031 E(VDW )=304.173 E(ELEC)=-15943.180 | | E(HARM)=0.000 E(CDIH)=18.861 E(NCS )=0.000 E(NOE )=25.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3091.208 E(kin)=6132.582 temperature=426.221 | | Etotal =-9223.790 grad(E)=32.187 E(BOND)=1992.400 E(ANGL)=1729.067 | | E(DIHE)=2291.789 E(IMPR)=344.151 E(VDW )=344.422 E(ELEC)=-15965.863 | | E(HARM)=0.000 E(CDIH)=13.262 E(NCS )=0.000 E(NOE )=26.982 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.019 E(kin)=32.293 temperature=2.244 | | Etotal =61.190 grad(E)=0.132 E(BOND)=28.263 E(ANGL)=39.990 | | E(DIHE)=11.147 E(IMPR)=9.919 E(VDW )=32.556 E(ELEC)=32.050 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=2.880 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2961.730 E(kin)=6141.248 temperature=426.824 | | Etotal =-9102.979 grad(E)=32.355 E(BOND)=2001.679 E(ANGL)=1747.763 | | E(DIHE)=2299.069 E(IMPR)=354.550 E(VDW )=318.147 E(ELEC)=-15866.778 | | E(HARM)=0.000 E(CDIH)=15.014 E(NCS )=0.000 E(NOE )=27.575 | | 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 150 steps ----------------------- | E(kin)+E(total)=159.925 E(kin)=46.974 temperature=3.265 | | Etotal =142.476 grad(E)=0.277 E(BOND)=36.233 E(ANGL)=41.502 | | E(DIHE)=10.880 E(IMPR)=24.506 E(VDW )=41.159 E(ELEC)=99.728 | | E(HARM)=0.000 E(CDIH)=4.393 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 577586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3145.073 E(kin)=6079.022 temperature=422.499 | | Etotal =-9224.095 grad(E)=32.385 E(BOND)=1948.615 E(ANGL)=1692.487 | | E(DIHE)=2319.746 E(IMPR)=364.135 E(VDW )=369.076 E(ELEC)=-15964.909 | | E(HARM)=0.000 E(CDIH)=9.186 E(NCS )=0.000 E(NOE )=37.570 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3188.574 E(kin)=6113.202 temperature=424.874 | | Etotal =-9301.776 grad(E)=32.014 E(BOND)=1978.472 E(ANGL)=1696.187 | | E(DIHE)=2311.446 E(IMPR)=331.007 E(VDW )=305.054 E(ELEC)=-15965.519 | | E(HARM)=0.000 E(CDIH)=11.722 E(NCS )=0.000 E(NOE )=29.855 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.072 E(kin)=31.474 temperature=2.188 | | Etotal =41.443 grad(E)=0.153 E(BOND)=29.115 E(ANGL)=31.285 | | E(DIHE)=12.217 E(IMPR)=17.204 E(VDW )=29.603 E(ELEC)=37.044 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=7.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3018.441 E(kin)=6134.237 temperature=426.336 | | Etotal =-9152.678 grad(E)=32.269 E(BOND)=1995.877 E(ANGL)=1734.869 | | E(DIHE)=2302.163 E(IMPR)=348.665 E(VDW )=314.874 E(ELEC)=-15891.463 | | E(HARM)=0.000 E(CDIH)=14.191 E(NCS )=0.000 E(NOE )=28.145 | | 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 200 steps ----------------------- | E(kin)+E(total)=170.374 E(kin)=45.278 temperature=3.147 | | Etotal =151.868 grad(E)=0.292 E(BOND)=36.021 E(ANGL)=45.114 | | E(DIHE)=12.443 E(IMPR)=25.067 E(VDW )=39.010 E(ELEC)=98.134 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=5.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 velocity [A/ps] : -0.05321 -0.00957 0.03138 ang. mom. [amu A/ps] : 168579.45030 40461.45225 -84836.66236 kin. ener. [Kcal/mol] : 1.12702 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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)=-3353.580 E(kin)=5713.378 temperature=397.086 | | Etotal =-9066.957 grad(E)=32.128 E(BOND)=1910.538 E(ANGL)=1742.047 | | E(DIHE)=2319.746 E(IMPR)=509.789 E(VDW )=369.076 E(ELEC)=-15964.909 | | E(HARM)=0.000 E(CDIH)=9.186 E(NCS )=0.000 E(NOE )=37.570 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3779.495 E(kin)=5718.261 temperature=397.426 | | Etotal =-9497.756 grad(E)=31.407 E(BOND)=1954.167 E(ANGL)=1649.480 | | E(DIHE)=2307.608 E(IMPR)=363.155 E(VDW )=296.745 E(ELEC)=-16104.735 | | E(HARM)=0.000 E(CDIH)=10.102 E(NCS )=0.000 E(NOE )=25.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3644.508 E(kin)=5807.227 temperature=403.609 | | Etotal =-9451.735 grad(E)=31.355 E(BOND)=1914.264 E(ANGL)=1655.057 | | E(DIHE)=2307.622 E(IMPR)=386.362 E(VDW )=316.161 E(ELEC)=-16070.878 | | E(HARM)=0.000 E(CDIH)=10.825 E(NCS )=0.000 E(NOE )=28.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.440 E(kin)=59.716 temperature=4.150 | | Etotal =130.905 grad(E)=0.284 E(BOND)=43.042 E(ANGL)=34.258 | | E(DIHE)=10.034 E(IMPR)=33.636 E(VDW )=51.821 E(ELEC)=47.293 | | E(HARM)=0.000 E(CDIH)=3.083 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 | ------------------------------------------------------------------------------- NBONDS: found 579859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3932.573 E(kin)=5778.207 temperature=401.592 | | Etotal =-9710.780 grad(E)=30.639 E(BOND)=1880.304 E(ANGL)=1577.970 | | E(DIHE)=2288.450 E(IMPR)=372.497 E(VDW )=349.843 E(ELEC)=-16223.016 | | E(HARM)=0.000 E(CDIH)=12.654 E(NCS )=0.000 E(NOE )=30.518 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3840.445 E(kin)=5774.697 temperature=401.348 | | Etotal =-9615.142 grad(E)=31.130 E(BOND)=1896.919 E(ANGL)=1618.065 | | E(DIHE)=2288.253 E(IMPR)=350.575 E(VDW )=354.393 E(ELEC)=-16163.977 | | E(HARM)=0.000 E(CDIH)=13.372 E(NCS )=0.000 E(NOE )=27.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.510 E(kin)=46.813 temperature=3.254 | | Etotal =60.573 grad(E)=0.317 E(BOND)=31.550 E(ANGL)=30.425 | | E(DIHE)=4.772 E(IMPR)=15.781 E(VDW )=33.324 E(ELEC)=34.636 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=2.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3742.477 E(kin)=5790.962 temperature=402.478 | | Etotal =-9533.439 grad(E)=31.242 E(BOND)=1905.591 E(ANGL)=1636.561 | | E(DIHE)=2297.937 E(IMPR)=368.468 E(VDW )=335.277 E(ELEC)=-16117.428 | | E(HARM)=0.000 E(CDIH)=12.099 E(NCS )=0.000 E(NOE )=28.055 | | 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 100 steps ----------------------- | E(kin)+E(total)=149.088 E(kin)=56.065 temperature=3.897 | | Etotal =130.683 grad(E)=0.321 E(BOND)=38.720 E(ANGL)=37.306 | | E(DIHE)=12.471 E(IMPR)=31.787 E(VDW )=47.575 E(ELEC)=62.330 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=3.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3970.569 E(kin)=5809.736 temperature=403.783 | | Etotal =-9780.305 grad(E)=30.817 E(BOND)=1891.918 E(ANGL)=1625.558 | | E(DIHE)=2306.782 E(IMPR)=315.753 E(VDW )=329.654 E(ELEC)=-16294.484 | | E(HARM)=0.000 E(CDIH)=14.321 E(NCS )=0.000 E(NOE )=30.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3940.341 E(kin)=5761.357 temperature=400.421 | | Etotal =-9701.698 grad(E)=30.982 E(BOND)=1880.834 E(ANGL)=1608.152 | | E(DIHE)=2290.277 E(IMPR)=354.524 E(VDW )=366.518 E(ELEC)=-16242.897 | | E(HARM)=0.000 E(CDIH)=13.648 E(NCS )=0.000 E(NOE )=27.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.278 E(kin)=29.494 temperature=2.050 | | Etotal =33.407 grad(E)=0.124 E(BOND)=21.781 E(ANGL)=25.218 | | E(DIHE)=9.231 E(IMPR)=22.520 E(VDW )=13.222 E(ELEC)=29.737 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=3.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3808.431 E(kin)=5781.094 temperature=401.793 | | Etotal =-9589.525 grad(E)=31.156 E(BOND)=1897.339 E(ANGL)=1627.091 | | E(DIHE)=2295.384 E(IMPR)=363.820 E(VDW )=345.691 E(ELEC)=-16159.251 | | E(HARM)=0.000 E(CDIH)=12.615 E(NCS )=0.000 E(NOE )=27.785 | | 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)=153.644 E(kin)=50.796 temperature=3.530 | | Etotal =134.346 grad(E)=0.299 E(BOND)=35.970 E(ANGL)=36.320 | | E(DIHE)=12.047 E(IMPR)=29.763 E(VDW )=42.239 E(ELEC)=79.894 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=3.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4003.203 E(kin)=5761.611 temperature=400.438 | | Etotal =-9764.814 grad(E)=30.849 E(BOND)=1873.695 E(ANGL)=1649.502 | | E(DIHE)=2302.222 E(IMPR)=382.603 E(VDW )=423.535 E(ELEC)=-16442.184 | | E(HARM)=0.000 E(CDIH)=15.768 E(NCS )=0.000 E(NOE )=30.044 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4014.598 E(kin)=5758.102 temperature=400.195 | | Etotal =-9772.700 grad(E)=30.852 E(BOND)=1876.481 E(ANGL)=1631.416 | | E(DIHE)=2290.626 E(IMPR)=363.047 E(VDW )=384.708 E(ELEC)=-16357.340 | | E(HARM)=0.000 E(CDIH)=13.633 E(NCS )=0.000 E(NOE )=24.729 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.637 E(kin)=36.059 temperature=2.506 | | Etotal =37.816 grad(E)=0.141 E(BOND)=27.794 E(ANGL)=25.486 | | E(DIHE)=10.053 E(IMPR)=18.955 E(VDW )=25.673 E(ELEC)=62.465 | | E(HARM)=0.000 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=4.425 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3859.973 E(kin)=5775.346 temperature=401.393 | | Etotal =-9635.319 grad(E)=31.080 E(BOND)=1892.125 E(ANGL)=1628.172 | | E(DIHE)=2294.194 E(IMPR)=363.627 E(VDW )=355.445 E(ELEC)=-16208.773 | | E(HARM)=0.000 E(CDIH)=12.870 E(NCS )=0.000 E(NOE )=27.021 | | 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 200 steps ----------------------- | E(kin)+E(total)=160.668 E(kin)=48.573 temperature=3.376 | | Etotal =142.075 grad(E)=0.298 E(BOND)=35.286 E(ANGL)=33.989 | | E(DIHE)=11.762 E(IMPR)=27.465 E(VDW )=42.288 E(ELEC)=114.543 | | E(HARM)=0.000 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=4.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 velocity [A/ps] : -0.06383 0.07010 0.02501 ang. mom. [amu A/ps] : -29994.80916-114076.61186 -3209.42773 kin. ener. [Kcal/mol] : 2.77270 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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)=-4223.914 E(kin)=5371.486 temperature=373.324 | | Etotal =-9595.400 grad(E)=30.704 E(BOND)=1839.483 E(ANGL)=1700.086 | | E(DIHE)=2302.222 E(IMPR)=535.644 E(VDW )=423.535 E(ELEC)=-16442.184 | | E(HARM)=0.000 E(CDIH)=15.768 E(NCS )=0.000 E(NOE )=30.044 | | 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 588408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4614.723 E(kin)=5416.085 temperature=376.424 | | Etotal =-10030.808 grad(E)=29.960 E(BOND)=1747.823 E(ANGL)=1593.240 | | E(DIHE)=2303.732 E(IMPR)=349.026 E(VDW )=356.979 E(ELEC)=-16433.140 | | E(HARM)=0.000 E(CDIH)=16.455 E(NCS )=0.000 E(NOE )=35.078 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4496.256 E(kin)=5444.496 temperature=378.399 | | Etotal =-9940.753 grad(E)=30.156 E(BOND)=1799.287 E(ANGL)=1608.738 | | E(DIHE)=2292.321 E(IMPR)=400.684 E(VDW )=409.724 E(ELEC)=-16494.131 | | E(HARM)=0.000 E(CDIH)=13.284 E(NCS )=0.000 E(NOE )=29.340 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.655 E(kin)=56.705 temperature=3.941 | | Etotal =100.373 grad(E)=0.284 E(BOND)=37.356 E(ANGL)=41.315 | | E(DIHE)=6.959 E(IMPR)=39.507 E(VDW )=31.568 E(ELEC)=51.399 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=2.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4721.582 E(kin)=5391.776 temperature=374.735 | | Etotal =-10113.358 grad(E)=30.022 E(BOND)=1788.987 E(ANGL)=1500.207 | | E(DIHE)=2297.522 E(IMPR)=393.618 E(VDW )=478.671 E(ELEC)=-16604.984 | | E(HARM)=0.000 E(CDIH)=10.514 E(NCS )=0.000 E(NOE )=22.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4685.263 E(kin)=5408.612 temperature=375.905 | | Etotal =-10093.875 grad(E)=29.881 E(BOND)=1772.356 E(ANGL)=1545.906 | | E(DIHE)=2294.686 E(IMPR)=361.656 E(VDW )=422.717 E(ELEC)=-16530.306 | | E(HARM)=0.000 E(CDIH)=11.914 E(NCS )=0.000 E(NOE )=27.197 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.282 E(kin)=25.057 temperature=1.742 | | Etotal =32.073 grad(E)=0.172 E(BOND)=31.612 E(ANGL)=19.832 | | E(DIHE)=7.237 E(IMPR)=14.573 E(VDW )=43.162 E(ELEC)=69.658 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=4.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4590.760 E(kin)=5426.554 temperature=377.152 | | Etotal =-10017.314 grad(E)=30.019 E(BOND)=1785.822 E(ANGL)=1577.322 | | E(DIHE)=2293.504 E(IMPR)=381.170 E(VDW )=416.220 E(ELEC)=-16512.219 | | E(HARM)=0.000 E(CDIH)=12.599 E(NCS )=0.000 E(NOE )=28.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.355 E(kin)=47.366 temperature=3.292 | | Etotal =106.833 grad(E)=0.272 E(BOND)=37.131 E(ANGL)=45.134 | | E(DIHE)=7.197 E(IMPR)=35.600 E(VDW )=38.366 E(ELEC)=63.829 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=3.611 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4743.551 E(kin)=5380.198 temperature=373.930 | | Etotal =-10123.749 grad(E)=29.740 E(BOND)=1773.066 E(ANGL)=1552.666 | | E(DIHE)=2308.487 E(IMPR)=355.708 E(VDW )=431.690 E(ELEC)=-16586.702 | | E(HARM)=0.000 E(CDIH)=11.870 E(NCS )=0.000 E(NOE )=29.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4728.687 E(kin)=5397.613 temperature=375.140 | | Etotal =-10126.300 grad(E)=29.820 E(BOND)=1773.597 E(ANGL)=1558.443 | | E(DIHE)=2298.513 E(IMPR)=375.298 E(VDW )=480.467 E(ELEC)=-16650.663 | | E(HARM)=0.000 E(CDIH)=13.196 E(NCS )=0.000 E(NOE )=24.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.323 E(kin)=30.559 temperature=2.124 | | Etotal =30.505 grad(E)=0.135 E(BOND)=33.666 E(ANGL)=27.085 | | E(DIHE)=9.456 E(IMPR)=15.092 E(VDW )=25.677 E(ELEC)=47.756 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=4.658 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4636.735 E(kin)=5416.907 temperature=376.481 | | Etotal =-10053.642 grad(E)=29.952 E(BOND)=1781.747 E(ANGL)=1571.029 | | E(DIHE)=2295.174 E(IMPR)=379.213 E(VDW )=437.636 E(ELEC)=-16558.367 | | E(HARM)=0.000 E(CDIH)=12.798 E(NCS )=0.000 E(NOE )=27.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.656 E(kin)=44.644 temperature=3.103 | | Etotal =102.755 grad(E)=0.253 E(BOND)=36.471 E(ANGL)=41.009 | | E(DIHE)=8.362 E(IMPR)=30.471 E(VDW )=46.025 E(ELEC)=87.952 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=4.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4820.798 E(kin)=5413.460 temperature=376.242 | | Etotal =-10234.258 grad(E)=29.604 E(BOND)=1763.454 E(ANGL)=1553.291 | | E(DIHE)=2292.899 E(IMPR)=366.443 E(VDW )=417.070 E(ELEC)=-16665.418 | | E(HARM)=0.000 E(CDIH)=11.940 E(NCS )=0.000 E(NOE )=26.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4767.584 E(kin)=5406.024 temperature=375.725 | | Etotal =-10173.607 grad(E)=29.751 E(BOND)=1770.186 E(ANGL)=1569.788 | | E(DIHE)=2296.237 E(IMPR)=367.113 E(VDW )=420.835 E(ELEC)=-16637.985 | | E(HARM)=0.000 E(CDIH)=12.891 E(NCS )=0.000 E(NOE )=27.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.560 E(kin)=32.189 temperature=2.237 | | Etotal =51.767 grad(E)=0.134 E(BOND)=33.964 E(ANGL)=25.141 | | E(DIHE)=5.667 E(IMPR)=13.077 E(VDW )=16.944 E(ELEC)=49.400 | | E(HARM)=0.000 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=2.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4669.447 E(kin)=5414.186 temperature=376.292 | | Etotal =-10083.634 grad(E)=29.902 E(BOND)=1778.856 E(ANGL)=1570.718 | | E(DIHE)=2295.439 E(IMPR)=376.188 E(VDW )=433.435 E(ELEC)=-16578.271 | | E(HARM)=0.000 E(CDIH)=12.821 E(NCS )=0.000 E(NOE )=27.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.272 E(kin)=42.144 temperature=2.929 | | Etotal =106.242 grad(E)=0.246 E(BOND)=36.208 E(ANGL)=37.678 | | E(DIHE)=7.790 E(IMPR)=27.687 E(VDW )=41.394 E(ELEC)=87.180 | | E(HARM)=0.000 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=3.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 velocity [A/ps] : 0.02765 0.03681 -0.07380 ang. mom. [amu A/ps] : 60251.58867-198371.39982 -8985.41761 kin. ener. [Kcal/mol] : 2.18228 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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)=-4933.829 E(kin)=5139.199 temperature=357.180 | | Etotal =-10073.028 grad(E)=29.565 E(BOND)=1730.668 E(ANGL)=1600.730 | | E(DIHE)=2292.899 E(IMPR)=513.020 E(VDW )=417.070 E(ELEC)=-16665.418 | | E(HARM)=0.000 E(CDIH)=11.940 E(NCS )=0.000 E(NOE )=26.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5503.061 E(kin)=5062.021 temperature=351.816 | | Etotal =-10565.083 grad(E)=28.833 E(BOND)=1676.090 E(ANGL)=1453.696 | | E(DIHE)=2293.154 E(IMPR)=382.769 E(VDW )=434.870 E(ELEC)=-16856.083 | | E(HARM)=0.000 E(CDIH)=20.178 E(NCS )=0.000 E(NOE )=30.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5312.163 E(kin)=5104.545 temperature=354.772 | | Etotal =-10416.708 grad(E)=29.045 E(BOND)=1727.974 E(ANGL)=1498.338 | | E(DIHE)=2303.870 E(IMPR)=389.915 E(VDW )=387.964 E(ELEC)=-16768.368 | | E(HARM)=0.000 E(CDIH)=14.406 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 50 steps ----------------------- | E(kin)+E(total)=180.594 E(kin)=52.350 temperature=3.638 | | Etotal =147.912 grad(E)=0.279 E(BOND)=45.226 E(ANGL)=43.079 | | E(DIHE)=5.666 E(IMPR)=35.886 E(VDW )=33.507 E(ELEC)=74.396 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=4.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5565.048 E(kin)=5030.675 temperature=349.638 | | Etotal =-10595.723 grad(E)=28.627 E(BOND)=1680.437 E(ANGL)=1477.888 | | E(DIHE)=2304.797 E(IMPR)=357.685 E(VDW )=575.413 E(ELEC)=-17032.581 | | E(HARM)=0.000 E(CDIH)=16.772 E(NCS )=0.000 E(NOE )=23.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5554.539 E(kin)=5042.724 temperature=350.475 | | Etotal =-10597.263 grad(E)=28.690 E(BOND)=1705.875 E(ANGL)=1463.706 | | E(DIHE)=2302.073 E(IMPR)=369.679 E(VDW )=502.482 E(ELEC)=-16984.085 | | E(HARM)=0.000 E(CDIH)=15.879 E(NCS )=0.000 E(NOE )=27.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.920 E(kin)=26.058 temperature=1.811 | | Etotal =24.523 grad(E)=0.209 E(BOND)=33.665 E(ANGL)=17.627 | | E(DIHE)=8.221 E(IMPR)=15.057 E(VDW )=43.005 E(ELEC)=57.090 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=2.485 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5433.351 E(kin)=5073.635 temperature=352.623 | | Etotal =-10506.986 grad(E)=28.868 E(BOND)=1716.925 E(ANGL)=1481.022 | | E(DIHE)=2302.971 E(IMPR)=379.797 E(VDW )=445.223 E(ELEC)=-16876.226 | | E(HARM)=0.000 E(CDIH)=15.142 E(NCS )=0.000 E(NOE )=28.161 | | 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 100 steps ----------------------- | E(kin)+E(total)=176.366 E(kin)=51.626 temperature=3.588 | | Etotal =139.247 grad(E)=0.304 E(BOND)=41.370 E(ANGL)=37.190 | | E(DIHE)=7.117 E(IMPR)=29.320 E(VDW )=69.027 E(ELEC)=126.612 | | E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=3.519 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5672.737 E(kin)=5031.571 temperature=349.700 | | Etotal =-10704.307 grad(E)=28.370 E(BOND)=1664.655 E(ANGL)=1446.111 | | E(DIHE)=2296.137 E(IMPR)=344.181 E(VDW )=575.910 E(ELEC)=-17079.516 | | E(HARM)=0.000 E(CDIH)=11.829 E(NCS )=0.000 E(NOE )=36.385 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5638.445 E(kin)=5048.095 temperature=350.848 | | Etotal =-10686.540 grad(E)=28.594 E(BOND)=1705.691 E(ANGL)=1439.672 | | E(DIHE)=2291.812 E(IMPR)=346.263 E(VDW )=559.390 E(ELEC)=-17066.509 | | E(HARM)=0.000 E(CDIH)=12.200 E(NCS )=0.000 E(NOE )=24.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.361 E(kin)=31.823 temperature=2.212 | | Etotal =44.894 grad(E)=0.189 E(BOND)=33.139 E(ANGL)=28.251 | | E(DIHE)=6.258 E(IMPR)=9.937 E(VDW )=17.359 E(ELEC)=27.320 | | E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=4.719 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5501.716 E(kin)=5065.122 temperature=352.032 | | Etotal =-10566.837 grad(E)=28.776 E(BOND)=1713.180 E(ANGL)=1467.239 | | E(DIHE)=2299.251 E(IMPR)=368.619 E(VDW )=483.279 E(ELEC)=-16939.654 | | E(HARM)=0.000 E(CDIH)=14.162 E(NCS )=0.000 E(NOE )=27.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.164 E(kin)=47.533 temperature=3.304 | | Etotal =144.093 grad(E)=0.300 E(BOND)=39.180 E(ANGL)=39.599 | | E(DIHE)=8.631 E(IMPR)=29.256 E(VDW )=78.571 E(ELEC)=137.775 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=4.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5758.569 E(kin)=5089.983 temperature=353.760 | | Etotal =-10848.553 grad(E)=28.168 E(BOND)=1639.270 E(ANGL)=1426.878 | | E(DIHE)=2283.717 E(IMPR)=341.816 E(VDW )=528.637 E(ELEC)=-17120.976 | | E(HARM)=0.000 E(CDIH)=13.794 E(NCS )=0.000 E(NOE )=38.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5720.141 E(kin)=5048.708 temperature=350.891 | | Etotal =-10768.849 grad(E)=28.462 E(BOND)=1693.610 E(ANGL)=1469.906 | | E(DIHE)=2289.986 E(IMPR)=358.593 E(VDW )=570.387 E(ELEC)=-17191.894 | | E(HARM)=0.000 E(CDIH)=12.143 E(NCS )=0.000 E(NOE )=28.419 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.849 E(kin)=44.228 temperature=3.074 | | Etotal =64.148 grad(E)=0.181 E(BOND)=33.102 E(ANGL)=28.110 | | E(DIHE)=7.595 E(IMPR)=12.015 E(VDW )=22.200 E(ELEC)=53.969 | | E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=5.081 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5556.322 E(kin)=5061.018 temperature=351.746 | | Etotal =-10617.340 grad(E)=28.698 E(BOND)=1708.288 E(ANGL)=1467.906 | | E(DIHE)=2296.935 E(IMPR)=366.112 E(VDW )=505.056 E(ELEC)=-17002.714 | | E(HARM)=0.000 E(CDIH)=13.657 E(NCS )=0.000 E(NOE )=27.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=180.709 E(kin)=47.266 temperature=3.285 | | Etotal =155.732 grad(E)=0.307 E(BOND)=38.692 E(ANGL)=37.080 | | E(DIHE)=9.295 E(IMPR)=26.398 E(VDW )=78.587 E(ELEC)=163.995 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=4.503 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 velocity [A/ps] : 0.02608 -0.03386 -0.02841 ang. mom. [amu A/ps] : -91001.42282-220266.28232 91253.94739 kin. ener. [Kcal/mol] : 0.75959 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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)=-5987.449 E(kin)=4706.000 temperature=327.072 | | Etotal =-10693.450 grad(E)=28.246 E(BOND)=1610.951 E(ANGL)=1473.574 | | E(DIHE)=2283.717 E(IMPR)=478.542 E(VDW )=528.637 E(ELEC)=-17120.976 | | E(HARM)=0.000 E(CDIH)=13.794 E(NCS )=0.000 E(NOE )=38.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6367.987 E(kin)=4666.567 temperature=324.332 | | Etotal =-11034.554 grad(E)=27.845 E(BOND)=1604.448 E(ANGL)=1415.031 | | E(DIHE)=2278.580 E(IMPR)=359.659 E(VDW )=616.076 E(ELEC)=-17360.044 | | E(HARM)=0.000 E(CDIH)=13.247 E(NCS )=0.000 E(NOE )=38.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6195.794 E(kin)=4722.440 temperature=328.215 | | Etotal =-10918.234 grad(E)=27.915 E(BOND)=1643.925 E(ANGL)=1411.937 | | E(DIHE)=2293.235 E(IMPR)=381.015 E(VDW )=532.675 E(ELEC)=-17220.688 | | E(HARM)=0.000 E(CDIH)=11.621 E(NCS )=0.000 E(NOE )=28.045 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.083 E(kin)=26.775 temperature=1.861 | | Etotal =105.975 grad(E)=0.239 E(BOND)=22.738 E(ANGL)=26.049 | | E(DIHE)=8.011 E(IMPR)=25.665 E(VDW )=32.565 E(ELEC)=90.421 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=8.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6454.526 E(kin)=4674.407 temperature=324.877 | | Etotal =-11128.932 grad(E)=27.372 E(BOND)=1593.862 E(ANGL)=1404.175 | | E(DIHE)=2291.476 E(IMPR)=323.352 E(VDW )=614.124 E(ELEC)=-17403.335 | | E(HARM)=0.000 E(CDIH)=13.718 E(NCS )=0.000 E(NOE )=33.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6418.096 E(kin)=4686.743 temperature=325.734 | | Etotal =-11104.840 grad(E)=27.593 E(BOND)=1620.854 E(ANGL)=1381.849 | | E(DIHE)=2288.710 E(IMPR)=343.219 E(VDW )=625.992 E(ELEC)=-17407.771 | | E(HARM)=0.000 E(CDIH)=11.937 E(NCS )=0.000 E(NOE )=30.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.412 E(kin)=22.197 temperature=1.543 | | Etotal =31.938 grad(E)=0.163 E(BOND)=24.123 E(ANGL)=16.652 | | E(DIHE)=6.453 E(IMPR)=15.230 E(VDW )=11.448 E(ELEC)=17.106 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=2.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6306.945 E(kin)=4704.592 temperature=326.974 | | Etotal =-11011.537 grad(E)=27.754 E(BOND)=1632.390 E(ANGL)=1396.893 | | E(DIHE)=2290.973 E(IMPR)=362.117 E(VDW )=579.334 E(ELEC)=-17314.230 | | E(HARM)=0.000 E(CDIH)=11.779 E(NCS )=0.000 E(NOE )=29.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.290 E(kin)=30.387 temperature=2.112 | | Etotal =121.782 grad(E)=0.260 E(BOND)=26.126 E(ANGL)=26.538 | | E(DIHE)=7.618 E(IMPR)=28.327 E(VDW )=52.657 E(ELEC)=113.949 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=6.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6552.592 E(kin)=4639.753 temperature=322.468 | | Etotal =-11192.345 grad(E)=27.617 E(BOND)=1603.449 E(ANGL)=1367.754 | | E(DIHE)=2300.849 E(IMPR)=319.939 E(VDW )=557.682 E(ELEC)=-17392.453 | | E(HARM)=0.000 E(CDIH)=15.630 E(NCS )=0.000 E(NOE )=34.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6503.073 E(kin)=4688.058 temperature=325.825 | | Etotal =-11191.131 grad(E)=27.465 E(BOND)=1610.319 E(ANGL)=1369.729 | | E(DIHE)=2291.095 E(IMPR)=342.602 E(VDW )=600.691 E(ELEC)=-17451.358 | | E(HARM)=0.000 E(CDIH)=11.839 E(NCS )=0.000 E(NOE )=33.953 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.857 E(kin)=29.267 temperature=2.034 | | Etotal =43.716 grad(E)=0.158 E(BOND)=25.045 E(ANGL)=30.330 | | E(DIHE)=8.393 E(IMPR)=11.819 E(VDW )=21.346 E(ELEC)=26.248 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=3.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6372.321 E(kin)=4699.080 temperature=326.591 | | Etotal =-11071.402 grad(E)=27.658 E(BOND)=1625.033 E(ANGL)=1387.838 | | E(DIHE)=2291.014 E(IMPR)=355.612 E(VDW )=586.453 E(ELEC)=-17359.939 | | E(HARM)=0.000 E(CDIH)=11.799 E(NCS )=0.000 E(NOE )=30.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.398 E(kin)=31.014 temperature=2.155 | | Etotal =133.011 grad(E)=0.269 E(BOND)=27.792 E(ANGL)=30.661 | | E(DIHE)=7.885 E(IMPR)=25.810 E(VDW )=45.845 E(ELEC)=114.301 | | E(HARM)=0.000 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=5.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6521.421 E(kin)=4662.709 temperature=324.064 | | Etotal =-11184.130 grad(E)=27.287 E(BOND)=1589.301 E(ANGL)=1369.730 | | E(DIHE)=2275.812 E(IMPR)=327.735 E(VDW )=719.093 E(ELEC)=-17510.281 | | E(HARM)=0.000 E(CDIH)=12.250 E(NCS )=0.000 E(NOE )=32.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6531.069 E(kin)=4672.051 temperature=324.713 | | Etotal =-11203.120 grad(E)=27.379 E(BOND)=1608.212 E(ANGL)=1356.902 | | E(DIHE)=2300.870 E(IMPR)=333.188 E(VDW )=642.196 E(ELEC)=-17486.134 | | E(HARM)=0.000 E(CDIH)=10.885 E(NCS )=0.000 E(NOE )=30.760 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.325 E(kin)=36.371 temperature=2.528 | | Etotal =40.539 grad(E)=0.181 E(BOND)=30.175 E(ANGL)=22.792 | | E(DIHE)=9.096 E(IMPR)=11.043 E(VDW )=43.138 E(ELEC)=43.738 | | E(HARM)=0.000 E(CDIH)=2.389 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6412.008 E(kin)=4692.323 temperature=326.122 | | Etotal =-11104.331 grad(E)=27.588 E(BOND)=1620.828 E(ANGL)=1380.104 | | E(DIHE)=2293.478 E(IMPR)=350.006 E(VDW )=600.389 E(ELEC)=-17391.488 | | E(HARM)=0.000 E(CDIH)=11.571 E(NCS )=0.000 E(NOE )=30.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.534 E(kin)=34.483 temperature=2.397 | | Etotal =130.126 grad(E)=0.277 E(BOND)=29.325 E(ANGL)=31.850 | | E(DIHE)=9.248 E(IMPR)=24.988 E(VDW )=51.227 E(ELEC)=115.164 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=5.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 velocity [A/ps] : 0.00076 0.01260 -0.02259 ang. mom. [amu A/ps] : -62489.62121 203564.74323 -39671.91853 kin. ener. [Kcal/mol] : 0.19313 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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)=-6721.360 E(kin)=4317.305 temperature=300.058 | | Etotal =-11038.665 grad(E)=27.515 E(BOND)=1561.302 E(ANGL)=1414.860 | | E(DIHE)=2275.812 E(IMPR)=456.070 E(VDW )=719.093 E(ELEC)=-17510.281 | | E(HARM)=0.000 E(CDIH)=12.250 E(NCS )=0.000 E(NOE )=32.229 | | 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 598406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7163.474 E(kin)=4378.185 temperature=304.289 | | Etotal =-11541.659 grad(E)=26.324 E(BOND)=1503.434 E(ANGL)=1311.665 | | E(DIHE)=2319.492 E(IMPR)=286.578 E(VDW )=659.776 E(ELEC)=-17664.705 | | E(HARM)=0.000 E(CDIH)=13.043 E(NCS )=0.000 E(NOE )=29.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7022.554 E(kin)=4371.580 temperature=303.830 | | Etotal =-11394.134 grad(E)=26.868 E(BOND)=1549.823 E(ANGL)=1324.722 | | E(DIHE)=2317.505 E(IMPR)=314.105 E(VDW )=627.381 E(ELEC)=-17568.493 | | E(HARM)=0.000 E(CDIH)=11.795 E(NCS )=0.000 E(NOE )=29.029 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.060 E(kin)=51.553 temperature=3.583 | | Etotal =120.384 grad(E)=0.287 E(BOND)=45.569 E(ANGL)=22.555 | | E(DIHE)=11.290 E(IMPR)=29.799 E(VDW )=43.658 E(ELEC)=62.990 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=2.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7321.206 E(kin)=4306.365 temperature=299.297 | | Etotal =-11627.571 grad(E)=26.288 E(BOND)=1561.099 E(ANGL)=1253.680 | | E(DIHE)=2290.640 E(IMPR)=305.337 E(VDW )=652.739 E(ELEC)=-17735.430 | | E(HARM)=0.000 E(CDIH)=11.651 E(NCS )=0.000 E(NOE )=32.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7258.409 E(kin)=4334.297 temperature=301.239 | | Etotal =-11592.706 grad(E)=26.499 E(BOND)=1530.050 E(ANGL)=1286.316 | | E(DIHE)=2300.322 E(IMPR)=310.967 E(VDW )=632.113 E(ELEC)=-17693.757 | | E(HARM)=0.000 E(CDIH)=10.392 E(NCS )=0.000 E(NOE )=30.891 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.116 E(kin)=31.269 temperature=2.173 | | Etotal =57.293 grad(E)=0.217 E(BOND)=46.853 E(ANGL)=28.653 | | E(DIHE)=13.873 E(IMPR)=16.211 E(VDW )=24.250 E(ELEC)=63.348 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=3.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7140.482 E(kin)=4352.939 temperature=302.534 | | Etotal =-11493.420 grad(E)=26.684 E(BOND)=1539.937 E(ANGL)=1305.519 | | E(DIHE)=2308.913 E(IMPR)=312.536 E(VDW )=629.747 E(ELEC)=-17631.125 | | E(HARM)=0.000 E(CDIH)=11.093 E(NCS )=0.000 E(NOE )=29.960 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.985 E(kin)=46.532 temperature=3.234 | | Etotal =136.913 grad(E)=0.314 E(BOND)=47.261 E(ANGL)=32.150 | | E(DIHE)=15.289 E(IMPR)=24.038 E(VDW )=35.393 E(ELEC)=88.956 | | E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=3.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7367.273 E(kin)=4418.683 temperature=307.103 | | Etotal =-11785.956 grad(E)=25.895 E(BOND)=1518.020 E(ANGL)=1247.587 | | E(DIHE)=2278.028 E(IMPR)=284.682 E(VDW )=627.005 E(ELEC)=-17786.974 | | E(HARM)=0.000 E(CDIH)=10.722 E(NCS )=0.000 E(NOE )=34.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7328.836 E(kin)=4324.842 temperature=300.581 | | Etotal =-11653.678 grad(E)=26.408 E(BOND)=1517.501 E(ANGL)=1286.898 | | E(DIHE)=2288.364 E(IMPR)=301.485 E(VDW )=673.310 E(ELEC)=-17768.559 | | E(HARM)=0.000 E(CDIH)=13.719 E(NCS )=0.000 E(NOE )=33.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.787 E(kin)=34.553 temperature=2.402 | | Etotal =38.871 grad(E)=0.219 E(BOND)=35.095 E(ANGL)=29.468 | | E(DIHE)=6.688 E(IMPR)=13.947 E(VDW )=30.868 E(ELEC)=50.837 | | E(HARM)=0.000 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=4.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7203.266 E(kin)=4343.573 temperature=301.883 | | Etotal =-11546.840 grad(E)=26.592 E(BOND)=1532.458 E(ANGL)=1299.312 | | E(DIHE)=2302.064 E(IMPR)=308.852 E(VDW )=644.268 E(ELEC)=-17676.936 | | E(HARM)=0.000 E(CDIH)=11.969 E(NCS )=0.000 E(NOE )=31.174 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.471 E(kin)=44.910 temperature=3.121 | | Etotal =136.776 grad(E)=0.314 E(BOND)=44.849 E(ANGL)=32.490 | | E(DIHE)=16.266 E(IMPR)=21.845 E(VDW )=39.679 E(ELEC)=101.657 | | E(HARM)=0.000 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=4.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7377.220 E(kin)=4278.901 temperature=297.388 | | Etotal =-11656.121 grad(E)=26.462 E(BOND)=1580.493 E(ANGL)=1223.066 | | E(DIHE)=2307.298 E(IMPR)=320.145 E(VDW )=681.562 E(ELEC)=-17811.139 | | E(HARM)=0.000 E(CDIH)=8.198 E(NCS )=0.000 E(NOE )=34.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7379.585 E(kin)=4314.596 temperature=299.869 | | Etotal =-11694.181 grad(E)=26.341 E(BOND)=1515.935 E(ANGL)=1276.706 | | E(DIHE)=2290.845 E(IMPR)=309.713 E(VDW )=627.818 E(ELEC)=-17750.631 | | E(HARM)=0.000 E(CDIH)=9.410 E(NCS )=0.000 E(NOE )=26.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.831 E(kin)=29.270 temperature=2.034 | | Etotal =32.026 grad(E)=0.203 E(BOND)=31.845 E(ANGL)=23.764 | | E(DIHE)=8.245 E(IMPR)=11.324 E(VDW )=19.469 E(ELEC)=46.173 | | E(HARM)=0.000 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=4.909 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7247.346 E(kin)=4336.329 temperature=301.380 | | Etotal =-11583.675 grad(E)=26.529 E(BOND)=1528.327 E(ANGL)=1293.660 | | E(DIHE)=2299.259 E(IMPR)=309.067 E(VDW )=640.156 E(ELEC)=-17695.360 | | E(HARM)=0.000 E(CDIH)=11.329 E(NCS )=0.000 E(NOE )=29.887 | | 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 200 steps ----------------------- | E(kin)+E(total)=158.056 E(kin)=43.409 temperature=3.017 | | Etotal =135.490 grad(E)=0.310 E(BOND)=42.583 E(ANGL)=32.073 | | E(DIHE)=15.461 E(IMPR)=19.751 E(VDW )=36.419 E(ELEC)=96.447 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=4.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 velocity [A/ps] : -0.00752 0.05867 0.04734 ang. mom. [amu A/ps] : 163006.00604 -28660.72756 -61999.90266 kin. ener. [Kcal/mol] : 1.65549 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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)=-7599.998 E(kin)=3942.603 temperature=274.015 | | Etotal =-11542.601 grad(E)=26.745 E(BOND)=1553.398 E(ANGL)=1266.332 | | E(DIHE)=2307.298 E(IMPR)=417.495 E(VDW )=681.562 E(ELEC)=-17811.139 | | E(HARM)=0.000 E(CDIH)=8.198 E(NCS )=0.000 E(NOE )=34.256 | | 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 602128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8005.792 E(kin)=4000.995 temperature=278.074 | | Etotal =-12006.788 grad(E)=25.741 E(BOND)=1502.864 E(ANGL)=1189.281 | | E(DIHE)=2284.760 E(IMPR)=314.427 E(VDW )=667.905 E(ELEC)=-18009.920 | | E(HARM)=0.000 E(CDIH)=12.777 E(NCS )=0.000 E(NOE )=31.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7835.279 E(kin)=4007.610 temperature=278.533 | | Etotal =-11842.889 grad(E)=26.036 E(BOND)=1490.869 E(ANGL)=1236.741 | | E(DIHE)=2290.827 E(IMPR)=322.964 E(VDW )=658.140 E(ELEC)=-17880.795 | | E(HARM)=0.000 E(CDIH)=10.070 E(NCS )=0.000 E(NOE )=28.295 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.996 E(kin)=35.540 temperature=2.470 | | Etotal =114.330 grad(E)=0.252 E(BOND)=37.927 E(ANGL)=40.084 | | E(DIHE)=9.315 E(IMPR)=23.725 E(VDW )=24.138 E(ELEC)=55.280 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=3.780 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8176.232 E(kin)=3967.275 temperature=275.730 | | Etotal =-12143.507 grad(E)=25.560 E(BOND)=1511.081 E(ANGL)=1124.765 | | E(DIHE)=2289.706 E(IMPR)=279.535 E(VDW )=732.382 E(ELEC)=-18126.540 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=38.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8082.411 E(kin)=3976.656 temperature=276.382 | | Etotal =-12059.066 grad(E)=25.676 E(BOND)=1476.188 E(ANGL)=1179.997 | | E(DIHE)=2288.137 E(IMPR)=291.361 E(VDW )=757.274 E(ELEC)=-18095.554 | | E(HARM)=0.000 E(CDIH)=11.804 E(NCS )=0.000 E(NOE )=31.726 | | 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)=36.791 E(kin)=24.935 temperature=1.733 | | Etotal =48.111 grad(E)=0.159 E(BOND)=31.699 E(ANGL)=28.453 | | E(DIHE)=7.820 E(IMPR)=14.741 E(VDW )=30.946 E(ELEC)=38.010 | | E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=5.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7958.845 E(kin)=3992.133 temperature=277.458 | | Etotal =-11950.978 grad(E)=25.856 E(BOND)=1483.528 E(ANGL)=1208.369 | | E(DIHE)=2289.482 E(IMPR)=307.163 E(VDW )=707.707 E(ELEC)=-17988.175 | | E(HARM)=0.000 E(CDIH)=10.937 E(NCS )=0.000 E(NOE )=30.011 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.134 E(kin)=34.380 temperature=2.389 | | Etotal =139.198 grad(E)=0.277 E(BOND)=35.714 E(ANGL)=44.868 | | E(DIHE)=8.705 E(IMPR)=25.294 E(VDW )=56.807 E(ELEC)=117.391 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=5.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8264.754 E(kin)=3995.965 temperature=277.724 | | Etotal =-12260.720 grad(E)=25.540 E(BOND)=1490.339 E(ANGL)=1204.685 | | E(DIHE)=2302.942 E(IMPR)=269.132 E(VDW )=841.926 E(ELEC)=-18402.505 | | E(HARM)=0.000 E(CDIH)=8.803 E(NCS )=0.000 E(NOE )=23.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8192.724 E(kin)=3969.039 temperature=275.853 | | Etotal =-12161.763 grad(E)=25.541 E(BOND)=1461.387 E(ANGL)=1174.214 | | E(DIHE)=2299.416 E(IMPR)=289.456 E(VDW )=762.176 E(ELEC)=-18184.319 | | E(HARM)=0.000 E(CDIH)=10.527 E(NCS )=0.000 E(NOE )=25.380 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.609 E(kin)=25.507 temperature=1.773 | | Etotal =43.601 grad(E)=0.154 E(BOND)=32.277 E(ANGL)=16.436 | | E(DIHE)=5.110 E(IMPR)=13.292 E(VDW )=44.971 E(ELEC)=88.485 | | E(HARM)=0.000 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=3.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8036.805 E(kin)=3984.435 temperature=276.923 | | Etotal =-12021.239 grad(E)=25.751 E(BOND)=1476.148 E(ANGL)=1196.984 | | E(DIHE)=2292.794 E(IMPR)=301.261 E(VDW )=725.863 E(ELEC)=-18053.556 | | E(HARM)=0.000 E(CDIH)=10.800 E(NCS )=0.000 E(NOE )=28.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.867 E(kin)=33.517 temperature=2.329 | | Etotal =153.051 grad(E)=0.285 E(BOND)=36.146 E(ANGL)=41.126 | | E(DIHE)=9.008 E(IMPR)=23.560 E(VDW )=59.032 E(ELEC)=142.641 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=5.168 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8351.384 E(kin)=3980.841 temperature=276.673 | | Etotal =-12332.225 grad(E)=25.369 E(BOND)=1464.555 E(ANGL)=1153.073 | | E(DIHE)=2286.529 E(IMPR)=286.981 E(VDW )=752.883 E(ELEC)=-18322.022 | | E(HARM)=0.000 E(CDIH)=9.257 E(NCS )=0.000 E(NOE )=36.518 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8323.029 E(kin)=3966.514 temperature=275.677 | | Etotal =-12289.544 grad(E)=25.347 E(BOND)=1459.314 E(ANGL)=1157.719 | | E(DIHE)=2296.932 E(IMPR)=278.101 E(VDW )=785.718 E(ELEC)=-18305.778 | | E(HARM)=0.000 E(CDIH)=10.001 E(NCS )=0.000 E(NOE )=28.451 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.641 E(kin)=24.534 temperature=1.705 | | Etotal =28.510 grad(E)=0.126 E(BOND)=33.170 E(ANGL)=21.988 | | E(DIHE)=7.891 E(IMPR)=9.488 E(VDW )=37.699 E(ELEC)=38.584 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=4.444 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8108.361 E(kin)=3979.955 temperature=276.611 | | Etotal =-12088.316 grad(E)=25.650 E(BOND)=1471.939 E(ANGL)=1187.168 | | E(DIHE)=2293.828 E(IMPR)=295.471 E(VDW )=740.827 E(ELEC)=-18116.612 | | E(HARM)=0.000 E(CDIH)=10.600 E(NCS )=0.000 E(NOE )=28.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=191.344 E(kin)=32.453 temperature=2.256 | | Etotal =176.831 grad(E)=0.309 E(BOND)=36.168 E(ANGL)=40.969 | | E(DIHE)=8.924 E(IMPR)=23.224 E(VDW )=60.337 E(ELEC)=166.012 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=4.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 velocity [A/ps] : -0.00577 0.00210 0.00976 ang. mom. [amu A/ps] : 57590.54371-199858.40110 -49142.78139 kin. ener. [Kcal/mol] : 0.03836 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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)=-8641.356 E(kin)=3583.462 temperature=249.055 | | Etotal =-12224.818 grad(E)=26.015 E(BOND)=1443.325 E(ANGL)=1192.849 | | E(DIHE)=2286.529 E(IMPR)=375.843 E(VDW )=752.883 E(ELEC)=-18322.022 | | E(HARM)=0.000 E(CDIH)=9.257 E(NCS )=0.000 E(NOE )=36.518 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8998.789 E(kin)=3668.687 temperature=254.978 | | Etotal =-12667.476 grad(E)=25.132 E(BOND)=1381.128 E(ANGL)=1092.245 | | E(DIHE)=2287.562 E(IMPR)=269.383 E(VDW )=818.706 E(ELEC)=-18548.591 | | E(HARM)=0.000 E(CDIH)=11.535 E(NCS )=0.000 E(NOE )=20.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8879.099 E(kin)=3642.919 temperature=253.187 | | Etotal =-12522.018 grad(E)=25.247 E(BOND)=1402.270 E(ANGL)=1114.232 | | E(DIHE)=2288.802 E(IMPR)=288.275 E(VDW )=752.062 E(ELEC)=-18405.573 | | E(HARM)=0.000 E(CDIH)=10.887 E(NCS )=0.000 E(NOE )=27.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.178 E(kin)=43.505 temperature=3.024 | | Etotal =91.126 grad(E)=0.302 E(BOND)=28.906 E(ANGL)=27.242 | | E(DIHE)=6.167 E(IMPR)=17.794 E(VDW )=29.808 E(ELEC)=80.691 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=4.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9134.416 E(kin)=3623.724 temperature=251.853 | | Etotal =-12758.140 grad(E)=24.778 E(BOND)=1386.885 E(ANGL)=1051.250 | | E(DIHE)=2290.251 E(IMPR)=245.238 E(VDW )=815.071 E(ELEC)=-18587.681 | | E(HARM)=0.000 E(CDIH)=8.078 E(NCS )=0.000 E(NOE )=32.767 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9088.045 E(kin)=3612.338 temperature=251.062 | | Etotal =-12700.383 grad(E)=24.877 E(BOND)=1384.756 E(ANGL)=1083.455 | | E(DIHE)=2290.678 E(IMPR)=272.030 E(VDW )=778.359 E(ELEC)=-18542.868 | | E(HARM)=0.000 E(CDIH)=8.664 E(NCS )=0.000 E(NOE )=24.543 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.741 E(kin)=23.109 temperature=1.606 | | Etotal =31.121 grad(E)=0.224 E(BOND)=26.012 E(ANGL)=17.008 | | E(DIHE)=6.903 E(IMPR)=12.063 E(VDW )=22.433 E(ELEC)=30.337 | | E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=3.463 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8983.572 E(kin)=3627.629 temperature=252.124 | | Etotal =-12611.201 grad(E)=25.062 E(BOND)=1393.513 E(ANGL)=1098.843 | | E(DIHE)=2289.740 E(IMPR)=280.152 E(VDW )=765.211 E(ELEC)=-18474.220 | | E(HARM)=0.000 E(CDIH)=9.776 E(NCS )=0.000 E(NOE )=25.785 | | 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 100 steps ----------------------- | E(kin)+E(total)=131.482 E(kin)=38.041 temperature=2.644 | | Etotal =112.204 grad(E)=0.324 E(BOND)=28.858 E(ANGL)=27.432 | | E(DIHE)=6.612 E(IMPR)=17.235 E(VDW )=29.475 E(ELEC)=91.805 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=4.311 | | 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 614700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9142.020 E(kin)=3609.086 temperature=250.836 | | Etotal =-12751.106 grad(E)=24.955 E(BOND)=1387.776 E(ANGL)=1103.924 | | E(DIHE)=2285.795 E(IMPR)=282.782 E(VDW )=827.956 E(ELEC)=-18671.285 | | E(HARM)=0.000 E(CDIH)=7.357 E(NCS )=0.000 E(NOE )=24.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9146.258 E(kin)=3597.826 temperature=250.053 | | Etotal =-12744.084 grad(E)=24.825 E(BOND)=1381.407 E(ANGL)=1070.656 | | E(DIHE)=2286.033 E(IMPR)=270.307 E(VDW )=843.298 E(ELEC)=-18631.603 | | E(HARM)=0.000 E(CDIH)=9.882 E(NCS )=0.000 E(NOE )=25.935 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.573 E(kin)=18.883 temperature=1.312 | | Etotal =19.100 grad(E)=0.151 E(BOND)=26.856 E(ANGL)=18.553 | | E(DIHE)=5.841 E(IMPR)=10.361 E(VDW )=28.618 E(ELEC)=44.320 | | E(HARM)=0.000 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=3.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9037.801 E(kin)=3617.695 temperature=251.434 | | Etotal =-12655.495 grad(E)=24.983 E(BOND)=1389.477 E(ANGL)=1089.448 | | E(DIHE)=2288.505 E(IMPR)=276.870 E(VDW )=791.240 E(ELEC)=-18526.681 | | E(HARM)=0.000 E(CDIH)=9.811 E(NCS )=0.000 E(NOE )=25.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.006 E(kin)=35.791 temperature=2.488 | | Etotal =111.529 grad(E)=0.300 E(BOND)=28.778 E(ANGL)=28.160 | | E(DIHE)=6.601 E(IMPR)=15.980 E(VDW )=46.981 E(ELEC)=108.526 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=3.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9254.686 E(kin)=3591.796 temperature=249.634 | | Etotal =-12846.481 grad(E)=24.734 E(BOND)=1392.575 E(ANGL)=1072.113 | | E(DIHE)=2287.617 E(IMPR)=271.147 E(VDW )=858.494 E(ELEC)=-18765.768 | | E(HARM)=0.000 E(CDIH)=12.306 E(NCS )=0.000 E(NOE )=25.035 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9219.848 E(kin)=3610.458 temperature=250.931 | | Etotal =-12830.305 grad(E)=24.687 E(BOND)=1376.390 E(ANGL)=1071.081 | | E(DIHE)=2285.127 E(IMPR)=283.884 E(VDW )=820.123 E(ELEC)=-18704.219 | | E(HARM)=0.000 E(CDIH)=9.364 E(NCS )=0.000 E(NOE )=27.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.921 E(kin)=25.975 temperature=1.805 | | Etotal =32.555 grad(E)=0.300 E(BOND)=25.644 E(ANGL)=27.178 | | E(DIHE)=4.161 E(IMPR)=8.281 E(VDW )=13.815 E(ELEC)=50.119 | | E(HARM)=0.000 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=3.090 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9083.312 E(kin)=3615.885 temperature=251.308 | | Etotal =-12699.198 grad(E)=24.909 E(BOND)=1386.205 E(ANGL)=1084.856 | | E(DIHE)=2287.660 E(IMPR)=278.624 E(VDW )=798.461 E(ELEC)=-18571.066 | | E(HARM)=0.000 E(CDIH)=9.699 E(NCS )=0.000 E(NOE )=26.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.722 E(kin)=33.753 temperature=2.346 | | Etotal =123.789 grad(E)=0.326 E(BOND)=28.595 E(ANGL)=29.028 | | E(DIHE)=6.257 E(IMPR)=14.761 E(VDW )=43.122 E(ELEC)=123.981 | | E(HARM)=0.000 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=3.894 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 velocity [A/ps] : -0.00378 -0.00842 0.00456 ang. mom. [amu A/ps] : -12900.16723-120762.76316 -26980.34625 kin. ener. [Kcal/mol] : 0.03056 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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)=-9494.907 E(kin)=3255.436 temperature=226.256 | | Etotal =-12750.343 grad(E)=25.456 E(BOND)=1370.757 E(ANGL)=1111.390 | | E(DIHE)=2287.617 E(IMPR)=349.825 E(VDW )=858.494 E(ELEC)=-18765.768 | | E(HARM)=0.000 E(CDIH)=12.306 E(NCS )=0.000 E(NOE )=25.035 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9939.610 E(kin)=3256.257 temperature=226.313 | | Etotal =-13195.866 grad(E)=24.036 E(BOND)=1316.927 E(ANGL)=1009.985 | | E(DIHE)=2280.137 E(IMPR)=277.240 E(VDW )=900.842 E(ELEC)=-19011.548 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=24.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9769.733 E(kin)=3291.035 temperature=228.731 | | Etotal =-13060.768 grad(E)=24.449 E(BOND)=1323.299 E(ANGL)=1041.000 | | E(DIHE)=2285.727 E(IMPR)=281.131 E(VDW )=831.640 E(ELEC)=-18860.985 | | E(HARM)=0.000 E(CDIH)=9.113 E(NCS )=0.000 E(NOE )=28.307 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.201 E(kin)=29.228 temperature=2.031 | | Etotal =113.563 grad(E)=0.278 E(BOND)=18.599 E(ANGL)=31.818 | | E(DIHE)=6.344 E(IMPR)=14.655 E(VDW )=36.344 E(ELEC)=92.592 | | E(HARM)=0.000 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=5.187 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10006.742 E(kin)=3231.561 temperature=224.597 | | Etotal =-13238.303 grad(E)=24.173 E(BOND)=1304.362 E(ANGL)=997.730 | | E(DIHE)=2301.605 E(IMPR)=264.106 E(VDW )=888.050 E(ELEC)=-19037.398 | | E(HARM)=0.000 E(CDIH)=11.739 E(NCS )=0.000 E(NOE )=31.503 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9981.968 E(kin)=3245.250 temperature=225.548 | | Etotal =-13227.218 grad(E)=24.079 E(BOND)=1308.230 E(ANGL)=1001.192 | | E(DIHE)=2297.638 E(IMPR)=254.427 E(VDW )=902.903 E(ELEC)=-19026.611 | | E(HARM)=0.000 E(CDIH)=9.230 E(NCS )=0.000 E(NOE )=25.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.515 E(kin)=17.327 temperature=1.204 | | Etotal =20.784 grad(E)=0.173 E(BOND)=19.114 E(ANGL)=13.020 | | E(DIHE)=8.334 E(IMPR)=9.791 E(VDW )=18.316 E(ELEC)=17.367 | | E(HARM)=0.000 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=2.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9875.851 E(kin)=3268.142 temperature=227.140 | | Etotal =-13143.993 grad(E)=24.264 E(BOND)=1315.765 E(ANGL)=1021.096 | | E(DIHE)=2291.683 E(IMPR)=267.779 E(VDW )=867.271 E(ELEC)=-18943.798 | | E(HARM)=0.000 E(CDIH)=9.172 E(NCS )=0.000 E(NOE )=27.040 | | 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 100 steps ----------------------- | E(kin)+E(total)=143.367 E(kin)=33.186 temperature=2.306 | | Etotal =116.579 grad(E)=0.296 E(BOND)=20.308 E(ANGL)=31.418 | | E(DIHE)=9.504 E(IMPR)=18.264 E(VDW )=45.801 E(ELEC)=106.280 | | E(HARM)=0.000 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=4.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10032.136 E(kin)=3221.867 temperature=223.923 | | Etotal =-13254.003 grad(E)=24.118 E(BOND)=1302.204 E(ANGL)=1005.064 | | E(DIHE)=2285.560 E(IMPR)=263.869 E(VDW )=832.336 E(ELEC)=-18978.136 | | E(HARM)=0.000 E(CDIH)=9.452 E(NCS )=0.000 E(NOE )=25.648 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10044.624 E(kin)=3240.542 temperature=225.221 | | Etotal =-13285.166 grad(E)=23.977 E(BOND)=1302.925 E(ANGL)=985.515 | | E(DIHE)=2284.366 E(IMPR)=255.774 E(VDW )=891.025 E(ELEC)=-19039.982 | | E(HARM)=0.000 E(CDIH)=8.853 E(NCS )=0.000 E(NOE )=26.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.048 E(kin)=22.715 temperature=1.579 | | Etotal =27.784 grad(E)=0.224 E(BOND)=18.252 E(ANGL)=13.783 | | E(DIHE)=7.863 E(IMPR)=9.807 E(VDW )=29.778 E(ELEC)=44.495 | | E(HARM)=0.000 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=2.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9932.109 E(kin)=3258.942 temperature=226.500 | | Etotal =-13191.051 grad(E)=24.168 E(BOND)=1311.485 E(ANGL)=1009.236 | | E(DIHE)=2289.244 E(IMPR)=263.777 E(VDW )=875.189 E(ELEC)=-18975.859 | | E(HARM)=0.000 E(CDIH)=9.065 E(NCS )=0.000 E(NOE )=26.812 | | 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 150 steps ----------------------- | E(kin)+E(total)=142.108 E(kin)=32.795 temperature=2.279 | | Etotal =117.246 grad(E)=0.306 E(BOND)=20.558 E(ANGL)=31.666 | | E(DIHE)=9.629 E(IMPR)=16.926 E(VDW )=42.655 E(ELEC)=101.223 | | E(HARM)=0.000 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=3.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10026.457 E(kin)=3251.876 temperature=226.009 | | Etotal =-13278.333 grad(E)=24.145 E(BOND)=1282.643 E(ANGL)=1009.501 | | E(DIHE)=2281.516 E(IMPR)=246.618 E(VDW )=920.072 E(ELEC)=-19058.117 | | E(HARM)=0.000 E(CDIH)=10.578 E(NCS )=0.000 E(NOE )=28.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10034.704 E(kin)=3237.268 temperature=224.994 | | Etotal =-13271.971 grad(E)=24.013 E(BOND)=1306.287 E(ANGL)=988.943 | | E(DIHE)=2279.380 E(IMPR)=252.052 E(VDW )=875.326 E(ELEC)=-19009.414 | | E(HARM)=0.000 E(CDIH)=9.816 E(NCS )=0.000 E(NOE )=25.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.859 E(kin)=20.593 temperature=1.431 | | Etotal =21.038 grad(E)=0.212 E(BOND)=20.582 E(ANGL)=14.820 | | E(DIHE)=6.783 E(IMPR)=9.576 E(VDW )=19.897 E(ELEC)=26.846 | | E(HARM)=0.000 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=2.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9957.757 E(kin)=3253.524 temperature=226.124 | | Etotal =-13211.281 grad(E)=24.130 E(BOND)=1310.185 E(ANGL)=1004.163 | | E(DIHE)=2286.778 E(IMPR)=260.846 E(VDW )=875.223 E(ELEC)=-18984.248 | | E(HARM)=0.000 E(CDIH)=9.253 E(NCS )=0.000 E(NOE )=26.519 | | 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)=130.887 E(kin)=31.634 temperature=2.199 | | Etotal =107.928 grad(E)=0.293 E(BOND)=20.686 E(ANGL)=29.735 | | E(DIHE)=9.964 E(IMPR)=16.234 E(VDW )=38.257 E(ELEC)=89.866 | | E(HARM)=0.000 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=3.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 velocity [A/ps] : -0.01181 -0.01149 0.00217 ang. mom. [amu A/ps] :-180881.85595 -36139.59324 24589.88848 kin. ener. [Kcal/mol] : 0.07969 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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)=-10381.936 E(kin)=2860.117 temperature=198.781 | | Etotal =-13242.052 grad(E)=24.349 E(BOND)=1263.700 E(ANGL)=1047.095 | | E(DIHE)=2281.516 E(IMPR)=264.248 E(VDW )=920.072 E(ELEC)=-19058.117 | | E(HARM)=0.000 E(CDIH)=10.578 E(NCS )=0.000 E(NOE )=28.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10772.345 E(kin)=2884.362 temperature=200.466 | | Etotal =-13656.707 grad(E)=23.180 E(BOND)=1268.740 E(ANGL)=911.657 | | E(DIHE)=2298.849 E(IMPR)=240.004 E(VDW )=857.809 E(ELEC)=-19271.413 | | E(HARM)=0.000 E(CDIH)=10.297 E(NCS )=0.000 E(NOE )=27.350 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10620.791 E(kin)=2925.981 temperature=203.359 | | Etotal =-13546.772 grad(E)=23.167 E(BOND)=1248.346 E(ANGL)=930.784 | | E(DIHE)=2285.189 E(IMPR)=242.621 E(VDW )=877.203 E(ELEC)=-19165.735 | | E(HARM)=0.000 E(CDIH)=9.452 E(NCS )=0.000 E(NOE )=25.367 | | 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)=120.089 E(kin)=32.475 temperature=2.257 | | Etotal =105.608 grad(E)=0.448 E(BOND)=29.169 E(ANGL)=28.229 | | E(DIHE)=5.839 E(IMPR)=9.629 E(VDW )=19.967 E(ELEC)=54.988 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=2.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10967.022 E(kin)=2870.632 temperature=199.512 | | Etotal =-13837.654 grad(E)=22.291 E(BOND)=1253.654 E(ANGL)=865.850 | | E(DIHE)=2296.660 E(IMPR)=235.162 E(VDW )=1048.530 E(ELEC)=-19575.210 | | E(HARM)=0.000 E(CDIH)=10.005 E(NCS )=0.000 E(NOE )=27.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10871.614 E(kin)=2899.957 temperature=201.550 | | Etotal =-13771.571 grad(E)=22.626 E(BOND)=1224.986 E(ANGL)=906.670 | | E(DIHE)=2285.816 E(IMPR)=237.304 E(VDW )=971.281 E(ELEC)=-19435.718 | | E(HARM)=0.000 E(CDIH)=10.186 E(NCS )=0.000 E(NOE )=27.905 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.761 E(kin)=22.917 temperature=1.593 | | Etotal =54.042 grad(E)=0.284 E(BOND)=25.901 E(ANGL)=25.332 | | E(DIHE)=6.138 E(IMPR)=8.983 E(VDW )=66.766 E(ELEC)=101.816 | | E(HARM)=0.000 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=3.935 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10746.203 E(kin)=2912.969 temperature=202.455 | | Etotal =-13659.171 grad(E)=22.896 E(BOND)=1236.666 E(ANGL)=918.727 | | E(DIHE)=2285.502 E(IMPR)=239.963 E(VDW )=924.242 E(ELEC)=-19300.726 | | E(HARM)=0.000 E(CDIH)=9.819 E(NCS )=0.000 E(NOE )=26.636 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.650 E(kin)=30.971 temperature=2.153 | | Etotal =140.251 grad(E)=0.463 E(BOND)=29.955 E(ANGL)=29.405 | | E(DIHE)=5.999 E(IMPR)=9.684 E(VDW )=68.124 E(ELEC)=157.854 | | E(HARM)=0.000 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=3.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10953.025 E(kin)=2863.109 temperature=198.989 | | Etotal =-13816.134 grad(E)=22.510 E(BOND)=1218.099 E(ANGL)=909.110 | | E(DIHE)=2277.550 E(IMPR)=231.116 E(VDW )=1034.072 E(ELEC)=-19523.653 | | E(HARM)=0.000 E(CDIH)=8.637 E(NCS )=0.000 E(NOE )=28.934 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10963.589 E(kin)=2876.250 temperature=199.903 | | Etotal =-13839.839 grad(E)=22.442 E(BOND)=1213.211 E(ANGL)=894.720 | | E(DIHE)=2292.081 E(IMPR)=233.000 E(VDW )=1030.575 E(ELEC)=-19536.072 | | E(HARM)=0.000 E(CDIH)=8.724 E(NCS )=0.000 E(NOE )=23.921 | | 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)=15.047 E(kin)=19.283 temperature=1.340 | | Etotal =23.250 grad(E)=0.148 E(BOND)=15.143 E(ANGL)=15.853 | | E(DIHE)=5.383 E(IMPR)=8.220 E(VDW )=11.575 E(ELEC)=18.636 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=2.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10818.665 E(kin)=2900.729 temperature=201.604 | | Etotal =-13719.394 grad(E)=22.745 E(BOND)=1228.848 E(ANGL)=910.725 | | E(DIHE)=2287.695 E(IMPR)=237.642 E(VDW )=959.686 E(ELEC)=-19379.175 | | E(HARM)=0.000 E(CDIH)=9.454 E(NCS )=0.000 E(NOE )=25.731 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.488 E(kin)=32.604 temperature=2.266 | | Etotal =143.343 grad(E)=0.442 E(BOND)=28.229 E(ANGL)=28.077 | | E(DIHE)=6.578 E(IMPR)=9.788 E(VDW )=75.174 E(ELEC)=170.399 | | E(HARM)=0.000 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=3.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10951.887 E(kin)=2857.764 temperature=198.618 | | Etotal =-13809.650 grad(E)=22.490 E(BOND)=1230.940 E(ANGL)=896.338 | | E(DIHE)=2268.045 E(IMPR)=249.896 E(VDW )=967.697 E(ELEC)=-19458.394 | | E(HARM)=0.000 E(CDIH)=8.506 E(NCS )=0.000 E(NOE )=27.321 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10949.875 E(kin)=2877.121 temperature=199.963 | | Etotal =-13826.996 grad(E)=22.490 E(BOND)=1211.763 E(ANGL)=906.588 | | E(DIHE)=2271.419 E(IMPR)=239.220 E(VDW )=1000.967 E(ELEC)=-19492.782 | | E(HARM)=0.000 E(CDIH)=7.636 E(NCS )=0.000 E(NOE )=28.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.782 E(kin)=15.312 temperature=1.064 | | Etotal =15.875 grad(E)=0.122 E(BOND)=16.837 E(ANGL)=16.260 | | E(DIHE)=7.608 E(IMPR)=6.804 E(VDW )=37.889 E(ELEC)=41.975 | | E(HARM)=0.000 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=1.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10851.467 E(kin)=2894.827 temperature=201.194 | | Etotal =-13746.295 grad(E)=22.681 E(BOND)=1224.576 E(ANGL)=909.691 | | E(DIHE)=2283.626 E(IMPR)=238.036 E(VDW )=970.006 E(ELEC)=-19407.577 | | E(HARM)=0.000 E(CDIH)=9.000 E(NCS )=0.000 E(NOE )=26.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.609 E(kin)=30.990 temperature=2.154 | | Etotal =132.832 grad(E)=0.403 E(BOND)=26.893 E(ANGL)=25.701 | | E(DIHE)=9.828 E(IMPR)=9.160 E(VDW )=70.120 E(ELEC)=156.963 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=3.222 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 velocity [A/ps] : 0.03771 0.00333 -0.02169 ang. mom. [amu A/ps] :-141910.52815 6583.12532 79683.03082 kin. ener. [Kcal/mol] : 0.54898 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11329.403 E(kin)=2455.788 temperature=170.680 | | Etotal =-13785.191 grad(E)=22.550 E(BOND)=1212.866 E(ANGL)=931.965 | | E(DIHE)=2268.045 E(IMPR)=256.801 E(VDW )=967.697 E(ELEC)=-19458.394 | | E(HARM)=0.000 E(CDIH)=8.506 E(NCS )=0.000 E(NOE )=27.321 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11673.280 E(kin)=2553.875 temperature=177.497 | | Etotal =-14227.154 grad(E)=21.206 E(BOND)=1159.919 E(ANGL)=829.245 | | E(DIHE)=2266.148 E(IMPR)=198.968 E(VDW )=1012.485 E(ELEC)=-19729.122 | | E(HARM)=0.000 E(CDIH)=11.142 E(NCS )=0.000 E(NOE )=24.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11537.358 E(kin)=2561.527 temperature=178.029 | | Etotal =-14098.886 grad(E)=21.555 E(BOND)=1157.442 E(ANGL)=849.568 | | E(DIHE)=2263.562 E(IMPR)=218.846 E(VDW )=953.081 E(ELEC)=-19575.794 | | E(HARM)=0.000 E(CDIH)=9.128 E(NCS )=0.000 E(NOE )=25.282 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.994 E(kin)=30.064 temperature=2.089 | | Etotal =107.184 grad(E)=0.287 E(BOND)=17.036 E(ANGL)=26.446 | | E(DIHE)=4.369 E(IMPR)=11.645 E(VDW )=25.408 E(ELEC)=85.346 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=2.868 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11781.588 E(kin)=2519.778 temperature=175.127 | | Etotal =-14301.366 grad(E)=21.245 E(BOND)=1185.105 E(ANGL)=808.696 | | E(DIHE)=2275.319 E(IMPR)=210.599 E(VDW )=1079.434 E(ELEC)=-19895.651 | | E(HARM)=0.000 E(CDIH)=9.112 E(NCS )=0.000 E(NOE )=26.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11744.233 E(kin)=2530.413 temperature=175.867 | | Etotal =-14274.646 grad(E)=21.147 E(BOND)=1138.483 E(ANGL)=812.047 | | E(DIHE)=2278.700 E(IMPR)=207.319 E(VDW )=1060.071 E(ELEC)=-19803.212 | | E(HARM)=0.000 E(CDIH)=8.415 E(NCS )=0.000 E(NOE )=23.532 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.083 E(kin)=16.344 temperature=1.136 | | Etotal =28.113 grad(E)=0.202 E(BOND)=20.255 E(ANGL)=11.537 | | E(DIHE)=6.459 E(IMPR)=7.409 E(VDW )=16.403 E(ELEC)=47.624 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=3.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11640.795 E(kin)=2545.970 temperature=176.948 | | Etotal =-14186.766 grad(E)=21.351 E(BOND)=1147.963 E(ANGL)=830.808 | | E(DIHE)=2271.131 E(IMPR)=213.083 E(VDW )=1006.576 E(ELEC)=-19689.503 | | E(HARM)=0.000 E(CDIH)=8.771 E(NCS )=0.000 E(NOE )=24.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.466 E(kin)=28.766 temperature=1.999 | | Etotal =117.738 grad(E)=0.322 E(BOND)=20.978 E(ANGL)=27.717 | | E(DIHE)=9.365 E(IMPR)=11.334 E(VDW )=57.611 E(ELEC)=133.063 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=3.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11794.775 E(kin)=2515.933 temperature=174.860 | | Etotal =-14310.708 grad(E)=20.853 E(BOND)=1156.946 E(ANGL)=809.820 | | E(DIHE)=2276.847 E(IMPR)=221.643 E(VDW )=1132.476 E(ELEC)=-19939.412 | | E(HARM)=0.000 E(CDIH)=6.714 E(NCS )=0.000 E(NOE )=24.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11811.016 E(kin)=2519.026 temperature=175.075 | | Etotal =-14330.042 grad(E)=21.026 E(BOND)=1138.365 E(ANGL)=815.719 | | E(DIHE)=2271.859 E(IMPR)=210.319 E(VDW )=1106.853 E(ELEC)=-19904.258 | | E(HARM)=0.000 E(CDIH)=9.063 E(NCS )=0.000 E(NOE )=22.038 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.734 E(kin)=17.213 temperature=1.196 | | Etotal =17.328 grad(E)=0.177 E(BOND)=23.698 E(ANGL)=10.740 | | E(DIHE)=4.046 E(IMPR)=6.983 E(VDW )=16.953 E(ELEC)=23.939 | | E(HARM)=0.000 E(CDIH)=1.394 E(NCS )=0.000 E(NOE )=2.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11697.535 E(kin)=2536.989 temperature=176.324 | | Etotal =-14234.524 grad(E)=21.243 E(BOND)=1144.763 E(ANGL)=825.778 | | E(DIHE)=2271.374 E(IMPR)=212.161 E(VDW )=1040.001 E(ELEC)=-19761.088 | | E(HARM)=0.000 E(CDIH)=8.869 E(NCS )=0.000 E(NOE )=23.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.764 E(kin)=28.491 temperature=1.980 | | Etotal =117.913 grad(E)=0.321 E(BOND)=22.384 E(ANGL)=24.519 | | E(DIHE)=8.002 E(IMPR)=10.178 E(VDW )=67.402 E(ELEC)=149.143 | | E(HARM)=0.000 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=3.102 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11794.997 E(kin)=2497.521 temperature=173.581 | | Etotal =-14292.518 grad(E)=21.390 E(BOND)=1137.947 E(ANGL)=815.213 | | E(DIHE)=2262.724 E(IMPR)=209.924 E(VDW )=1052.232 E(ELEC)=-19811.221 | | E(HARM)=0.000 E(CDIH)=11.862 E(NCS )=0.000 E(NOE )=28.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11789.265 E(kin)=2518.235 temperature=175.020 | | Etotal =-14307.500 grad(E)=21.071 E(BOND)=1137.576 E(ANGL)=810.872 | | E(DIHE)=2270.913 E(IMPR)=207.570 E(VDW )=1096.170 E(ELEC)=-19864.855 | | E(HARM)=0.000 E(CDIH)=7.976 E(NCS )=0.000 E(NOE )=26.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.646 E(kin)=15.550 temperature=1.081 | | Etotal =16.548 grad(E)=0.146 E(BOND)=26.319 E(ANGL)=14.040 | | E(DIHE)=4.864 E(IMPR)=7.383 E(VDW )=32.088 E(ELEC)=39.019 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=2.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11720.468 E(kin)=2532.300 temperature=175.998 | | Etotal =-14252.768 grad(E)=21.200 E(BOND)=1142.967 E(ANGL)=822.052 | | E(DIHE)=2271.258 E(IMPR)=211.014 E(VDW )=1054.044 E(ELEC)=-19787.030 | | E(HARM)=0.000 E(CDIH)=8.646 E(NCS )=0.000 E(NOE )=24.282 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.983 E(kin)=27.115 temperature=1.885 | | Etotal =107.213 grad(E)=0.297 E(BOND)=23.636 E(ANGL)=23.277 | | E(DIHE)=7.347 E(IMPR)=9.761 E(VDW )=65.240 E(ELEC)=138.138 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=3.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 velocity [A/ps] : 0.02490 -0.00023 0.03896 ang. mom. [amu A/ps] : -9863.85103-174349.41915 -80887.36989 kin. ener. [Kcal/mol] : 0.61649 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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)=-12096.136 E(kin)=2166.823 temperature=150.597 | | Etotal =-14262.959 grad(E)=21.520 E(BOND)=1128.451 E(ANGL)=847.938 | | E(DIHE)=2262.724 E(IMPR)=216.255 E(VDW )=1052.232 E(ELEC)=-19811.221 | | E(HARM)=0.000 E(CDIH)=11.862 E(NCS )=0.000 E(NOE )=28.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12494.161 E(kin)=2138.882 temperature=148.655 | | Etotal =-14633.043 grad(E)=20.212 E(BOND)=1098.638 E(ANGL)=744.238 | | E(DIHE)=2267.706 E(IMPR)=204.377 E(VDW )=1131.653 E(ELEC)=-20109.756 | | E(HARM)=0.000 E(CDIH)=7.931 E(NCS )=0.000 E(NOE )=22.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12336.010 E(kin)=2206.111 temperature=153.327 | | Etotal =-14542.121 grad(E)=20.260 E(BOND)=1085.960 E(ANGL)=753.262 | | E(DIHE)=2265.937 E(IMPR)=202.354 E(VDW )=1067.515 E(ELEC)=-19949.481 | | E(HARM)=0.000 E(CDIH)=7.941 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.926 E(kin)=25.734 temperature=1.789 | | Etotal =107.418 grad(E)=0.408 E(BOND)=26.428 E(ANGL)=22.425 | | E(DIHE)=4.722 E(IMPR)=6.958 E(VDW )=26.686 E(ELEC)=98.516 | | E(HARM)=0.000 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=2.623 | | 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 631806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12617.410 E(kin)=2155.800 temperature=149.830 | | Etotal =-14773.210 grad(E)=19.657 E(BOND)=1100.170 E(ANGL)=717.982 | | E(DIHE)=2265.185 E(IMPR)=190.542 E(VDW )=1176.842 E(ELEC)=-20257.228 | | E(HARM)=0.000 E(CDIH)=8.928 E(NCS )=0.000 E(NOE )=24.370 | | 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)=-12558.211 E(kin)=2173.159 temperature=151.037 | | Etotal =-14731.369 grad(E)=19.765 E(BOND)=1072.191 E(ANGL)=734.912 | | E(DIHE)=2266.628 E(IMPR)=196.786 E(VDW )=1156.793 E(ELEC)=-20189.559 | | E(HARM)=0.000 E(CDIH)=8.691 E(NCS )=0.000 E(NOE )=22.187 | | 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 50 steps ----------------------- | E(kin)+E(total)=43.493 E(kin)=18.641 temperature=1.296 | | Etotal =45.580 grad(E)=0.280 E(BOND)=27.135 E(ANGL)=18.901 | | E(DIHE)=4.110 E(IMPR)=6.524 E(VDW )=18.179 E(ELEC)=45.779 | | E(HARM)=0.000 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=2.984 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12447.110 E(kin)=2189.635 temperature=152.182 | | Etotal =-14636.745 grad(E)=20.013 E(BOND)=1079.076 E(ANGL)=744.087 | | E(DIHE)=2266.283 E(IMPR)=199.570 E(VDW )=1112.154 E(ELEC)=-20069.520 | | E(HARM)=0.000 E(CDIH)=8.316 E(NCS )=0.000 E(NOE )=23.289 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.376 E(kin)=27.863 temperature=1.936 | | Etotal =125.546 grad(E)=0.429 E(BOND)=27.655 E(ANGL)=22.677 | | E(DIHE)=4.440 E(IMPR)=7.297 E(VDW )=50.139 E(ELEC)=142.513 | | E(HARM)=0.000 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=3.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12622.547 E(kin)=2167.552 temperature=150.647 | | Etotal =-14790.099 grad(E)=19.369 E(BOND)=1088.965 E(ANGL)=727.937 | | E(DIHE)=2271.291 E(IMPR)=188.520 E(VDW )=1187.247 E(ELEC)=-20283.672 | | E(HARM)=0.000 E(CDIH)=7.850 E(NCS )=0.000 E(NOE )=21.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12626.776 E(kin)=2158.927 temperature=150.048 | | Etotal =-14785.702 grad(E)=19.580 E(BOND)=1057.774 E(ANGL)=716.982 | | E(DIHE)=2275.028 E(IMPR)=193.705 E(VDW )=1190.990 E(ELEC)=-20252.223 | | E(HARM)=0.000 E(CDIH)=8.082 E(NCS )=0.000 E(NOE )=23.960 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.975 E(kin)=12.095 temperature=0.841 | | Etotal =12.231 grad(E)=0.123 E(BOND)=23.391 E(ANGL)=9.753 | | E(DIHE)=4.626 E(IMPR)=6.527 E(VDW )=8.108 E(ELEC)=16.540 | | E(HARM)=0.000 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=3.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12506.999 E(kin)=2179.399 temperature=151.471 | | Etotal =-14686.398 grad(E)=19.868 E(BOND)=1071.975 E(ANGL)=735.052 | | E(DIHE)=2269.198 E(IMPR)=197.615 E(VDW )=1138.433 E(ELEC)=-20130.421 | | E(HARM)=0.000 E(CDIH)=8.238 E(NCS )=0.000 E(NOE )=23.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.195 E(kin)=27.855 temperature=1.936 | | Etotal =124.452 grad(E)=0.411 E(BOND)=28.161 E(ANGL)=23.190 | | E(DIHE)=6.105 E(IMPR)=7.572 E(VDW )=55.489 E(ELEC)=145.083 | | E(HARM)=0.000 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=3.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12631.559 E(kin)=2133.049 temperature=148.249 | | Etotal =-14764.608 grad(E)=19.616 E(BOND)=1085.988 E(ANGL)=746.939 | | E(DIHE)=2263.122 E(IMPR)=206.810 E(VDW )=1178.900 E(ELEC)=-20283.632 | | E(HARM)=0.000 E(CDIH)=9.202 E(NCS )=0.000 E(NOE )=28.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12637.112 E(kin)=2158.835 temperature=150.041 | | Etotal =-14795.947 grad(E)=19.535 E(BOND)=1058.099 E(ANGL)=734.117 | | E(DIHE)=2265.629 E(IMPR)=197.809 E(VDW )=1152.850 E(ELEC)=-20236.662 | | E(HARM)=0.000 E(CDIH)=8.175 E(NCS )=0.000 E(NOE )=24.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.749 E(kin)=11.664 temperature=0.811 | | Etotal =13.264 grad(E)=0.125 E(BOND)=20.290 E(ANGL)=11.446 | | E(DIHE)=4.569 E(IMPR)=6.146 E(VDW )=23.478 E(ELEC)=28.613 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=2.960 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12539.527 E(kin)=2174.258 temperature=151.113 | | Etotal =-14713.785 grad(E)=19.785 E(BOND)=1068.506 E(ANGL)=734.818 | | E(DIHE)=2268.306 E(IMPR)=197.663 E(VDW )=1142.037 E(ELEC)=-20156.981 | | E(HARM)=0.000 E(CDIH)=8.222 E(NCS )=0.000 E(NOE )=23.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.857 E(kin)=26.367 temperature=1.833 | | Etotal =117.943 grad(E)=0.389 E(BOND)=27.089 E(ANGL)=20.887 | | E(DIHE)=5.963 E(IMPR)=7.243 E(VDW )=49.860 E(ELEC)=134.565 | | E(HARM)=0.000 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=3.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 velocity [A/ps] : -0.01012 0.00484 -0.00987 ang. mom. [amu A/ps] : -30112.36693 -93918.89849 120840.48491 kin. ener. [Kcal/mol] : 0.06439 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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)=-12900.859 E(kin)=1828.342 temperature=127.072 | | Etotal =-14729.202 grad(E)=19.807 E(BOND)=1085.988 E(ANGL)=778.313 | | E(DIHE)=2263.122 E(IMPR)=210.843 E(VDW )=1178.900 E(ELEC)=-20283.632 | | E(HARM)=0.000 E(CDIH)=9.202 E(NCS )=0.000 E(NOE )=28.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13346.770 E(kin)=1827.828 temperature=127.036 | | Etotal =-15174.598 grad(E)=17.888 E(BOND)=971.833 E(ANGL)=651.229 | | E(DIHE)=2268.902 E(IMPR)=173.591 E(VDW )=1191.801 E(ELEC)=-20468.210 | | E(HARM)=0.000 E(CDIH)=11.403 E(NCS )=0.000 E(NOE )=24.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13168.754 E(kin)=1852.335 temperature=128.739 | | Etotal =-15021.089 grad(E)=18.532 E(BOND)=1002.896 E(ANGL)=680.167 | | E(DIHE)=2264.325 E(IMPR)=188.035 E(VDW )=1150.195 E(ELEC)=-20340.795 | | E(HARM)=0.000 E(CDIH)=8.565 E(NCS )=0.000 E(NOE )=25.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.316 E(kin)=23.237 temperature=1.615 | | Etotal =116.369 grad(E)=0.364 E(BOND)=27.991 E(ANGL)=31.059 | | E(DIHE)=2.508 E(IMPR)=7.970 E(VDW )=18.766 E(ELEC)=65.711 | | E(HARM)=0.000 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=1.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13421.874 E(kin)=1808.844 temperature=125.717 | | Etotal =-15230.718 grad(E)=17.874 E(BOND)=1000.639 E(ANGL)=621.888 | | E(DIHE)=2268.237 E(IMPR)=192.488 E(VDW )=1278.163 E(ELEC)=-20617.578 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=19.693 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13392.353 E(kin)=1807.329 temperature=125.611 | | Etotal =-15199.682 grad(E)=17.987 E(BOND)=977.619 E(ANGL)=640.419 | | E(DIHE)=2270.088 E(IMPR)=176.128 E(VDW )=1242.103 E(ELEC)=-20537.893 | | E(HARM)=0.000 E(CDIH)=8.172 E(NCS )=0.000 E(NOE )=23.682 | | 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)=22.895 E(kin)=10.933 temperature=0.760 | | Etotal =22.852 grad(E)=0.166 E(BOND)=19.009 E(ANGL)=13.555 | | E(DIHE)=2.723 E(IMPR)=5.532 E(VDW )=17.367 E(ELEC)=32.853 | | E(HARM)=0.000 E(CDIH)=1.685 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13280.554 E(kin)=1829.832 temperature=127.175 | | Etotal =-15110.385 grad(E)=18.260 E(BOND)=990.258 E(ANGL)=660.293 | | E(DIHE)=2267.206 E(IMPR)=182.081 E(VDW )=1196.149 E(ELEC)=-20439.344 | | E(HARM)=0.000 E(CDIH)=8.369 E(NCS )=0.000 E(NOE )=24.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.586 E(kin)=28.916 temperature=2.010 | | Etotal =122.498 grad(E)=0.393 E(BOND)=27.058 E(ANGL)=31.132 | | E(DIHE)=3.893 E(IMPR)=9.083 E(VDW )=49.383 E(ELEC)=111.403 | | E(HARM)=0.000 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=2.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13425.229 E(kin)=1810.996 temperature=125.866 | | Etotal =-15236.225 grad(E)=17.687 E(BOND)=994.272 E(ANGL)=626.117 | | E(DIHE)=2267.365 E(IMPR)=169.304 E(VDW )=1230.555 E(ELEC)=-20552.839 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=23.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13432.734 E(kin)=1798.787 temperature=125.018 | | Etotal =-15231.521 grad(E)=17.897 E(BOND)=986.454 E(ANGL)=638.239 | | E(DIHE)=2261.774 E(IMPR)=174.863 E(VDW )=1264.688 E(ELEC)=-20588.350 | | E(HARM)=0.000 E(CDIH)=8.434 E(NCS )=0.000 E(NOE )=22.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.702 E(kin)=13.757 temperature=0.956 | | Etotal =13.667 grad(E)=0.108 E(BOND)=17.910 E(ANGL)=6.396 | | E(DIHE)=2.799 E(IMPR)=6.593 E(VDW )=20.871 E(ELEC)=28.683 | | E(HARM)=0.000 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=2.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13331.280 E(kin)=1819.483 temperature=126.456 | | Etotal =-15150.764 grad(E)=18.139 E(BOND)=988.990 E(ANGL)=652.942 | | E(DIHE)=2265.396 E(IMPR)=179.675 E(VDW )=1218.995 E(ELEC)=-20489.013 | | E(HARM)=0.000 E(CDIH)=8.391 E(NCS )=0.000 E(NOE )=23.861 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.294 E(kin)=28.891 temperature=2.008 | | Etotal =115.443 grad(E)=0.369 E(BOND)=24.459 E(ANGL)=27.710 | | E(DIHE)=4.390 E(IMPR)=9.004 E(VDW )=53.056 E(ELEC)=116.111 | | E(HARM)=0.000 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=2.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13407.880 E(kin)=1786.826 temperature=124.186 | | Etotal =-15194.705 grad(E)=18.100 E(BOND)=996.918 E(ANGL)=647.746 | | E(DIHE)=2268.321 E(IMPR)=178.188 E(VDW )=1234.394 E(ELEC)=-20554.463 | | E(HARM)=0.000 E(CDIH)=8.459 E(NCS )=0.000 E(NOE )=25.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13415.803 E(kin)=1796.299 temperature=124.845 | | Etotal =-15212.102 grad(E)=17.963 E(BOND)=983.261 E(ANGL)=635.850 | | E(DIHE)=2266.221 E(IMPR)=172.015 E(VDW )=1231.816 E(ELEC)=-20530.719 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=21.864 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.190 E(kin)=11.876 temperature=0.825 | | Etotal =12.868 grad(E)=0.118 E(BOND)=18.396 E(ANGL)=7.197 | | E(DIHE)=3.649 E(IMPR)=5.842 E(VDW )=9.475 E(ELEC)=20.281 | | E(HARM)=0.000 E(CDIH)=1.513 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 200 steps ----------------------------- | E(kin)+E(total)=-13352.411 E(kin)=1813.687 temperature=126.053 | | Etotal =-15166.098 grad(E)=18.095 E(BOND)=987.558 E(ANGL)=648.669 | | E(DIHE)=2265.602 E(IMPR)=177.760 E(VDW )=1222.200 E(ELEC)=-20499.439 | | E(HARM)=0.000 E(CDIH)=8.191 E(NCS )=0.000 E(NOE )=23.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.942 E(kin)=27.605 temperature=1.919 | | Etotal =103.644 grad(E)=0.334 E(BOND)=23.226 E(ANGL)=25.370 | | E(DIHE)=4.232 E(IMPR)=8.963 E(VDW )=46.523 E(ELEC)=102.666 | | E(HARM)=0.000 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=2.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 velocity [A/ps] : 0.01019 -0.01754 0.00563 ang. mom. [amu A/ps] : -33637.05207 -28383.29507 4812.82840 kin. ener. [Kcal/mol] : 0.12791 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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)=-13727.331 E(kin)=1443.157 temperature=100.301 | | Etotal =-15170.488 grad(E)=18.221 E(BOND)=996.918 E(ANGL)=671.963 | | E(DIHE)=2268.321 E(IMPR)=178.188 E(VDW )=1234.394 E(ELEC)=-20554.463 | | E(HARM)=0.000 E(CDIH)=8.459 E(NCS )=0.000 E(NOE )=25.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14155.435 E(kin)=1476.256 temperature=102.601 | | Etotal =-15631.691 grad(E)=16.183 E(BOND)=912.734 E(ANGL)=571.261 | | E(DIHE)=2262.140 E(IMPR)=155.401 E(VDW )=1294.085 E(ELEC)=-20855.346 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=22.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13992.491 E(kin)=1491.468 temperature=103.659 | | Etotal =-15483.959 grad(E)=16.854 E(BOND)=926.495 E(ANGL)=586.913 | | E(DIHE)=2269.215 E(IMPR)=160.346 E(VDW )=1241.843 E(ELEC)=-20698.409 | | E(HARM)=0.000 E(CDIH)=6.672 E(NCS )=0.000 E(NOE )=22.965 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.411 E(kin)=29.087 temperature=2.022 | | Etotal =116.024 grad(E)=0.470 E(BOND)=28.129 E(ANGL)=26.586 | | E(DIHE)=6.821 E(IMPR)=5.896 E(VDW )=30.894 E(ELEC)=105.823 | | E(HARM)=0.000 E(CDIH)=1.069 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 | ------------------------------------------------------------------------------- NBONDS: found 639083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14216.034 E(kin)=1454.687 temperature=101.102 | | Etotal =-15670.721 grad(E)=16.086 E(BOND)=932.376 E(ANGL)=552.009 | | E(DIHE)=2260.047 E(IMPR)=157.590 E(VDW )=1361.993 E(ELEC)=-20963.853 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=23.360 | | 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)=-14199.568 E(kin)=1445.538 temperature=100.467 | | Etotal =-15645.106 grad(E)=16.293 E(BOND)=910.240 E(ANGL)=559.874 | | E(DIHE)=2256.730 E(IMPR)=159.662 E(VDW )=1359.081 E(ELEC)=-20922.230 | | E(HARM)=0.000 E(CDIH)=9.104 E(NCS )=0.000 E(NOE )=22.434 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.897 E(kin)=15.119 temperature=1.051 | | Etotal =18.014 grad(E)=0.253 E(BOND)=24.821 E(ANGL)=13.540 | | E(DIHE)=2.544 E(IMPR)=4.467 E(VDW )=28.800 E(ELEC)=49.339 | | E(HARM)=0.000 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=2.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14096.030 E(kin)=1468.503 temperature=102.063 | | Etotal =-15564.533 grad(E)=16.573 E(BOND)=918.368 E(ANGL)=573.394 | | E(DIHE)=2262.972 E(IMPR)=160.004 E(VDW )=1300.462 E(ELEC)=-20810.319 | | E(HARM)=0.000 E(CDIH)=7.888 E(NCS )=0.000 E(NOE )=22.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.473 E(kin)=32.630 temperature=2.268 | | Etotal =115.694 grad(E)=0.470 E(BOND)=27.744 E(ANGL)=25.057 | | E(DIHE)=8.091 E(IMPR)=5.242 E(VDW )=65.788 E(ELEC)=139.070 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=2.788 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14235.011 E(kin)=1446.532 temperature=100.536 | | Etotal =-15681.544 grad(E)=16.107 E(BOND)=879.079 E(ANGL)=539.028 | | E(DIHE)=2272.301 E(IMPR)=158.820 E(VDW )=1262.024 E(ELEC)=-20824.057 | | E(HARM)=0.000 E(CDIH)=8.462 E(NCS )=0.000 E(NOE )=22.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14233.169 E(kin)=1441.133 temperature=100.160 | | Etotal =-15674.302 grad(E)=16.182 E(BOND)=897.038 E(ANGL)=540.287 | | E(DIHE)=2269.685 E(IMPR)=155.356 E(VDW )=1317.102 E(ELEC)=-20884.738 | | E(HARM)=0.000 E(CDIH)=8.061 E(NCS )=0.000 E(NOE )=22.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.007 E(kin)=13.145 temperature=0.914 | | Etotal =14.332 grad(E)=0.191 E(BOND)=20.742 E(ANGL)=14.291 | | E(DIHE)=5.421 E(IMPR)=4.013 E(VDW )=28.212 E(ELEC)=35.702 | | E(HARM)=0.000 E(CDIH)=1.556 E(NCS )=0.000 E(NOE )=3.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14141.743 E(kin)=1459.380 temperature=101.429 | | Etotal =-15601.123 grad(E)=16.443 E(BOND)=911.258 E(ANGL)=562.358 | | E(DIHE)=2265.210 E(IMPR)=158.455 E(VDW )=1306.008 E(ELEC)=-20835.126 | | E(HARM)=0.000 E(CDIH)=7.945 E(NCS )=0.000 E(NOE )=22.769 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.475 E(kin)=30.559 temperature=2.124 | | Etotal =108.026 grad(E)=0.440 E(BOND)=27.526 E(ANGL)=27.022 | | E(DIHE)=7.966 E(IMPR)=5.337 E(VDW )=56.677 E(ELEC)=120.620 | | E(HARM)=0.000 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=2.902 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14233.557 E(kin)=1423.819 temperature=98.957 | | Etotal =-15657.375 grad(E)=16.527 E(BOND)=885.721 E(ANGL)=565.140 | | E(DIHE)=2265.012 E(IMPR)=164.817 E(VDW )=1272.284 E(ELEC)=-20839.684 | | E(HARM)=0.000 E(CDIH)=8.442 E(NCS )=0.000 E(NOE )=20.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14227.723 E(kin)=1438.593 temperature=99.984 | | Etotal =-15666.316 grad(E)=16.190 E(BOND)=895.496 E(ANGL)=547.935 | | E(DIHE)=2270.117 E(IMPR)=156.116 E(VDW )=1255.565 E(ELEC)=-20822.139 | | E(HARM)=0.000 E(CDIH)=8.155 E(NCS )=0.000 E(NOE )=22.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.377 E(kin)=9.758 temperature=0.678 | | Etotal =10.140 grad(E)=0.144 E(BOND)=24.516 E(ANGL)=12.794 | | E(DIHE)=2.851 E(IMPR)=4.126 E(VDW )=11.852 E(ELEC)=36.714 | | E(HARM)=0.000 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=1.486 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14163.238 E(kin)=1454.183 temperature=101.067 | | Etotal =-15617.421 grad(E)=16.380 E(BOND)=907.317 E(ANGL)=558.752 | | E(DIHE)=2266.437 E(IMPR)=157.870 E(VDW )=1293.397 E(ELEC)=-20831.879 | | E(HARM)=0.000 E(CDIH)=7.998 E(NCS )=0.000 E(NOE )=22.687 | | E(COUP)=0.000 E(CARB)=0.000 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)=120.636 E(kin)=28.376 temperature=1.972 | | Etotal =97.851 grad(E)=0.403 E(BOND)=27.660 E(ANGL)=25.052 | | E(DIHE)=7.358 E(IMPR)=5.162 E(VDW )=54.050 E(ELEC)=106.210 | | E(HARM)=0.000 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=2.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 velocity [A/ps] : -0.01465 0.00568 -0.01042 ang. mom. [amu A/ps] : -82877.32559-119900.71892 17831.65250 kin. ener. [Kcal/mol] : 0.10250 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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)=-14601.162 E(kin)=1056.213 temperature=73.408 | | Etotal =-15657.375 grad(E)=16.527 E(BOND)=885.721 E(ANGL)=565.140 | | E(DIHE)=2265.012 E(IMPR)=164.817 E(VDW )=1272.284 E(ELEC)=-20839.684 | | E(HARM)=0.000 E(CDIH)=8.442 E(NCS )=0.000 E(NOE )=20.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14989.489 E(kin)=1105.678 temperature=76.846 | | Etotal =-16095.167 grad(E)=14.242 E(BOND)=821.325 E(ANGL)=466.077 | | E(DIHE)=2263.867 E(IMPR)=141.351 E(VDW )=1375.605 E(ELEC)=-21193.721 | | E(HARM)=0.000 E(CDIH)=8.510 E(NCS )=0.000 E(NOE )=21.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14834.027 E(kin)=1126.897 temperature=78.321 | | Etotal =-15960.924 grad(E)=14.828 E(BOND)=842.176 E(ANGL)=503.383 | | E(DIHE)=2263.110 E(IMPR)=143.864 E(VDW )=1305.029 E(ELEC)=-21045.611 | | E(HARM)=0.000 E(CDIH)=6.657 E(NCS )=0.000 E(NOE )=20.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.644 E(kin)=23.380 temperature=1.625 | | Etotal =106.053 grad(E)=0.437 E(BOND)=19.013 E(ANGL)=21.009 | | E(DIHE)=2.950 E(IMPR)=5.591 E(VDW )=31.686 E(ELEC)=103.684 | | E(HARM)=0.000 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=1.469 | | 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 641282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15041.764 E(kin)=1084.613 temperature=75.382 | | Etotal =-16126.377 grad(E)=14.122 E(BOND)=840.917 E(ANGL)=465.498 | | E(DIHE)=2259.020 E(IMPR)=133.087 E(VDW )=1442.719 E(ELEC)=-21297.454 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=24.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15022.628 E(kin)=1084.887 temperature=75.401 | | Etotal =-16107.515 grad(E)=14.240 E(BOND)=822.966 E(ANGL)=472.355 | | E(DIHE)=2265.618 E(IMPR)=135.873 E(VDW )=1428.861 E(ELEC)=-21262.972 | | E(HARM)=0.000 E(CDIH)=6.960 E(NCS )=0.000 E(NOE )=22.823 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.276 E(kin)=10.494 temperature=0.729 | | Etotal =14.738 grad(E)=0.173 E(BOND)=10.724 E(ANGL)=10.310 | | E(DIHE)=2.453 E(IMPR)=5.492 E(VDW )=22.737 E(ELEC)=33.386 | | E(HARM)=0.000 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=1.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14928.328 E(kin)=1105.892 temperature=76.861 | | Etotal =-16034.220 grad(E)=14.534 E(BOND)=832.571 E(ANGL)=487.869 | | E(DIHE)=2264.364 E(IMPR)=139.868 E(VDW )=1366.945 E(ELEC)=-21154.292 | | E(HARM)=0.000 E(CDIH)=6.809 E(NCS )=0.000 E(NOE )=21.646 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.982 E(kin)=27.741 temperature=1.928 | | Etotal =105.378 grad(E)=0.444 E(BOND)=18.179 E(ANGL)=22.683 | | E(DIHE)=2.989 E(IMPR)=6.832 E(VDW )=67.780 E(ELEC)=133.206 | | E(HARM)=0.000 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=1.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15038.199 E(kin)=1076.401 temperature=74.811 | | Etotal =-16114.600 grad(E)=14.220 E(BOND)=826.700 E(ANGL)=471.719 | | E(DIHE)=2257.857 E(IMPR)=143.052 E(VDW )=1338.135 E(ELEC)=-21178.447 | | E(HARM)=0.000 E(CDIH)=6.021 E(NCS )=0.000 E(NOE )=20.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15039.795 E(kin)=1078.657 temperature=74.968 | | Etotal =-16118.452 grad(E)=14.180 E(BOND)=821.129 E(ANGL)=477.346 | | E(DIHE)=2253.658 E(IMPR)=134.625 E(VDW )=1389.055 E(ELEC)=-21222.504 | | E(HARM)=0.000 E(CDIH)=6.553 E(NCS )=0.000 E(NOE )=21.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.871 E(kin)=8.072 temperature=0.561 | | Etotal =8.348 grad(E)=0.144 E(BOND)=10.324 E(ANGL)=9.527 | | E(DIHE)=3.119 E(IMPR)=4.212 E(VDW )=29.199 E(ELEC)=34.026 | | E(HARM)=0.000 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=0.920 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14965.483 E(kin)=1096.814 temperature=76.230 | | Etotal =-16062.297 grad(E)=14.416 E(BOND)=828.757 E(ANGL)=484.361 | | E(DIHE)=2260.795 E(IMPR)=138.121 E(VDW )=1374.315 E(ELEC)=-21177.029 | | E(HARM)=0.000 E(CDIH)=6.723 E(NCS )=0.000 E(NOE )=21.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.976 E(kin)=26.450 temperature=1.838 | | Etotal =94.884 grad(E)=0.407 E(BOND)=16.881 E(ANGL)=19.947 | | E(DIHE)=5.888 E(IMPR)=6.568 E(VDW )=58.784 E(ELEC)=115.105 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=1.690 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15024.812 E(kin)=1071.818 temperature=74.493 | | Etotal =-16096.630 grad(E)=14.455 E(BOND)=820.138 E(ANGL)=502.553 | | E(DIHE)=2258.523 E(IMPR)=137.115 E(VDW )=1375.857 E(ELEC)=-21220.697 | | E(HARM)=0.000 E(CDIH)=6.932 E(NCS )=0.000 E(NOE )=22.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15035.013 E(kin)=1077.682 temperature=74.900 | | Etotal =-16112.694 grad(E)=14.204 E(BOND)=820.497 E(ANGL)=478.864 | | E(DIHE)=2257.420 E(IMPR)=137.448 E(VDW )=1346.211 E(ELEC)=-21180.805 | | E(HARM)=0.000 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=21.757 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.563 E(kin)=6.964 temperature=0.484 | | Etotal =9.237 grad(E)=0.134 E(BOND)=8.722 E(ANGL)=10.533 | | E(DIHE)=3.745 E(IMPR)=3.707 E(VDW )=17.247 E(ELEC)=21.792 | | E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=0.964 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14982.866 E(kin)=1092.031 temperature=75.897 | | Etotal =-16074.896 grad(E)=14.363 E(BOND)=826.692 E(ANGL)=482.987 | | E(DIHE)=2259.951 E(IMPR)=137.953 E(VDW )=1367.289 E(ELEC)=-21177.973 | | E(HARM)=0.000 E(CDIH)=6.521 E(NCS )=0.000 E(NOE )=21.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.720 E(kin)=24.606 temperature=1.710 | | Etotal =85.145 grad(E)=0.371 E(BOND)=15.669 E(ANGL)=18.216 | | E(DIHE)=5.625 E(IMPR)=5.989 E(VDW )=53.048 E(ELEC)=100.291 | | E(HARM)=0.000 E(CDIH)=1.185 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 velocity [A/ps] : -0.00118 0.00028 -0.00260 ang. mom. [amu A/ps] : -47971.35512 68622.03388 -33263.44901 kin. ener. [Kcal/mol] : 0.00237 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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)=-15371.796 E(kin)=724.834 temperature=50.377 | | Etotal =-16096.630 grad(E)=14.455 E(BOND)=820.138 E(ANGL)=502.553 | | E(DIHE)=2258.523 E(IMPR)=137.115 E(VDW )=1375.857 E(ELEC)=-21220.697 | | E(HARM)=0.000 E(CDIH)=6.932 E(NCS )=0.000 E(NOE )=22.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15765.336 E(kin)=727.099 temperature=50.534 | | Etotal =-16492.434 grad(E)=11.876 E(BOND)=735.524 E(ANGL)=409.713 | | E(DIHE)=2256.325 E(IMPR)=116.275 E(VDW )=1361.134 E(ELEC)=-21398.131 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=21.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15620.290 E(kin)=767.038 temperature=53.310 | | Etotal =-16387.328 grad(E)=12.292 E(BOND)=746.204 E(ANGL)=421.472 | | E(DIHE)=2257.876 E(IMPR)=122.255 E(VDW )=1348.589 E(ELEC)=-21310.080 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=20.762 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.936 E(kin)=26.175 temperature=1.819 | | Etotal =97.168 grad(E)=0.566 E(BOND)=16.796 E(ANGL)=19.457 | | E(DIHE)=4.585 E(IMPR)=4.304 E(VDW )=18.778 E(ELEC)=50.008 | | E(HARM)=0.000 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=0.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15820.727 E(kin)=726.911 temperature=50.521 | | Etotal =-16547.639 grad(E)=11.252 E(BOND)=743.892 E(ANGL)=379.712 | | E(DIHE)=2256.962 E(IMPR)=110.196 E(VDW )=1514.034 E(ELEC)=-21578.558 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=20.740 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15795.470 E(kin)=725.819 temperature=50.445 | | Etotal =-16521.289 grad(E)=11.623 E(BOND)=734.316 E(ANGL)=397.914 | | E(DIHE)=2255.669 E(IMPR)=114.304 E(VDW )=1446.407 E(ELEC)=-21496.951 | | E(HARM)=0.000 E(CDIH)=5.870 E(NCS )=0.000 E(NOE )=21.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.563 E(kin)=11.546 temperature=0.802 | | Etotal =20.618 grad(E)=0.310 E(BOND)=10.666 E(ANGL)=10.681 | | E(DIHE)=2.263 E(IMPR)=2.882 E(VDW )=47.080 E(ELEC)=61.520 | | E(HARM)=0.000 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=1.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15707.880 E(kin)=746.428 temperature=51.878 | | Etotal =-16454.308 grad(E)=11.958 E(BOND)=740.260 E(ANGL)=409.693 | | E(DIHE)=2256.772 E(IMPR)=118.280 E(VDW )=1397.498 E(ELEC)=-21403.516 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=20.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.576 E(kin)=28.879 temperature=2.007 | | Etotal =97.055 grad(E)=0.566 E(BOND)=15.273 E(ANGL)=19.623 | | E(DIHE)=3.780 E(IMPR)=5.406 E(VDW )=60.635 E(ELEC)=108.963 | | E(HARM)=0.000 E(CDIH)=0.734 E(NCS )=0.000 E(NOE )=1.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15812.397 E(kin)=729.363 temperature=50.692 | | Etotal =-16541.760 grad(E)=11.401 E(BOND)=725.529 E(ANGL)=396.193 | | E(DIHE)=2257.600 E(IMPR)=112.215 E(VDW )=1467.683 E(ELEC)=-21526.615 | | E(HARM)=0.000 E(CDIH)=7.635 E(NCS )=0.000 E(NOE )=17.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15821.146 E(kin)=718.609 temperature=49.944 | | Etotal =-16539.754 grad(E)=11.529 E(BOND)=728.050 E(ANGL)=397.844 | | E(DIHE)=2260.056 E(IMPR)=115.229 E(VDW )=1502.129 E(ELEC)=-21570.851 | | E(HARM)=0.000 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=21.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.951 E(kin)=9.611 temperature=0.668 | | Etotal =11.470 grad(E)=0.270 E(BOND)=8.370 E(ANGL)=8.751 | | E(DIHE)=2.547 E(IMPR)=3.280 E(VDW )=11.610 E(ELEC)=16.764 | | E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=1.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15745.635 E(kin)=737.155 temperature=51.233 | | Etotal =-16482.790 grad(E)=11.815 E(BOND)=736.190 E(ANGL)=405.743 | | E(DIHE)=2257.867 E(IMPR)=117.263 E(VDW )=1432.375 E(ELEC)=-21459.294 | | E(HARM)=0.000 E(CDIH)=6.007 E(NCS )=0.000 E(NOE )=21.059 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.751 E(kin)=27.546 temperature=1.914 | | Etotal =89.141 grad(E)=0.528 E(BOND)=14.560 E(ANGL)=17.704 | | E(DIHE)=3.753 E(IMPR)=5.014 E(VDW )=70.205 E(ELEC)=119.295 | | E(HARM)=0.000 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=1.244 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15785.482 E(kin)=707.827 temperature=49.195 | | Etotal =-16493.309 grad(E)=12.063 E(BOND)=736.875 E(ANGL)=417.111 | | E(DIHE)=2252.514 E(IMPR)=127.153 E(VDW )=1415.101 E(ELEC)=-21467.135 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=19.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15802.885 E(kin)=716.132 temperature=49.772 | | Etotal =-16519.017 grad(E)=11.602 E(BOND)=731.584 E(ANGL)=403.344 | | E(DIHE)=2257.046 E(IMPR)=121.794 E(VDW )=1436.807 E(ELEC)=-21495.481 | | E(HARM)=0.000 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=19.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.590 E(kin)=7.275 temperature=0.506 | | Etotal =11.716 grad(E)=0.218 E(BOND)=8.329 E(ANGL)=8.080 | | E(DIHE)=1.917 E(IMPR)=3.605 E(VDW )=12.261 E(ELEC)=17.353 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=1.378 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15759.948 E(kin)=731.899 temperature=50.868 | | Etotal =-16491.847 grad(E)=11.762 E(BOND)=735.038 E(ANGL)=405.143 | | E(DIHE)=2257.662 E(IMPR)=118.395 E(VDW )=1433.483 E(ELEC)=-21468.341 | | E(HARM)=0.000 E(CDIH)=6.061 E(NCS )=0.000 E(NOE )=20.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.815 E(kin)=25.791 temperature=1.792 | | Etotal =78.994 grad(E)=0.479 E(BOND)=13.428 E(ANGL)=15.890 | | E(DIHE)=3.407 E(IMPR)=5.094 E(VDW )=61.138 E(ELEC)=104.854 | | E(HARM)=0.000 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=1.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 velocity [A/ps] : 0.00789 -0.01512 -0.00893 ang. mom. [amu A/ps] : 18091.37894 44555.98629 -23061.00568 kin. ener. [Kcal/mol] : 0.10693 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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)=-16133.029 E(kin)=360.280 temperature=25.040 | | Etotal =-16493.309 grad(E)=12.063 E(BOND)=736.875 E(ANGL)=417.111 | | E(DIHE)=2252.514 E(IMPR)=127.153 E(VDW )=1415.101 E(ELEC)=-21467.135 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=19.523 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16527.194 E(kin)=378.121 temperature=26.280 | | Etotal =-16905.315 grad(E)=8.200 E(BOND)=635.910 E(ANGL)=321.228 | | E(DIHE)=2250.562 E(IMPR)=97.107 E(VDW )=1451.283 E(ELEC)=-21687.077 | | E(HARM)=0.000 E(CDIH)=6.296 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16390.362 E(kin)=407.649 temperature=28.332 | | Etotal =-16798.011 grad(E)=8.980 E(BOND)=657.470 E(ANGL)=337.322 | | E(DIHE)=2252.330 E(IMPR)=101.922 E(VDW )=1410.134 E(ELEC)=-21582.498 | | E(HARM)=0.000 E(CDIH)=6.013 E(NCS )=0.000 E(NOE )=19.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.578 E(kin)=29.611 temperature=2.058 | | Etotal =94.806 grad(E)=0.784 E(BOND)=15.713 E(ANGL)=19.637 | | E(DIHE)=1.384 E(IMPR)=5.331 E(VDW )=18.679 E(ELEC)=71.196 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=1.005 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16576.270 E(kin)=364.173 temperature=25.310 | | Etotal =-16940.443 grad(E)=7.773 E(BOND)=648.027 E(ANGL)=303.885 | | E(DIHE)=2248.476 E(IMPR)=94.152 E(VDW )=1524.372 E(ELEC)=-21783.931 | | E(HARM)=0.000 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=18.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16556.904 E(kin)=365.223 temperature=25.383 | | Etotal =-16922.126 grad(E)=8.117 E(BOND)=642.625 E(ANGL)=315.222 | | E(DIHE)=2251.743 E(IMPR)=95.392 E(VDW )=1505.916 E(ELEC)=-21758.744 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=20.369 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.069 E(kin)=8.477 temperature=0.589 | | Etotal =15.187 grad(E)=0.341 E(BOND)=7.512 E(ANGL)=8.037 | | E(DIHE)=1.933 E(IMPR)=2.007 E(VDW )=20.541 E(ELEC)=27.575 | | E(HARM)=0.000 E(CDIH)=0.437 E(NCS )=0.000 E(NOE )=1.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16473.633 E(kin)=386.436 temperature=26.858 | | Etotal =-16860.069 grad(E)=8.549 E(BOND)=650.047 E(ANGL)=326.272 | | E(DIHE)=2252.037 E(IMPR)=98.657 E(VDW )=1458.025 E(ELEC)=-21670.621 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=19.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.589 E(kin)=30.403 temperature=2.113 | | Etotal =91.981 grad(E)=0.743 E(BOND)=14.379 E(ANGL)=18.633 | | E(DIHE)=1.707 E(IMPR)=5.185 E(VDW )=51.759 E(ELEC)=103.345 | | E(HARM)=0.000 E(CDIH)=0.608 E(NCS )=0.000 E(NOE )=1.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16569.749 E(kin)=364.937 temperature=25.364 | | Etotal =-16934.686 grad(E)=7.941 E(BOND)=640.468 E(ANGL)=315.465 | | E(DIHE)=2245.623 E(IMPR)=94.022 E(VDW )=1485.559 E(ELEC)=-21742.762 | | E(HARM)=0.000 E(CDIH)=6.160 E(NCS )=0.000 E(NOE )=20.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16577.159 E(kin)=359.097 temperature=24.958 | | Etotal =-16936.256 grad(E)=8.014 E(BOND)=641.773 E(ANGL)=312.880 | | E(DIHE)=2246.619 E(IMPR)=95.397 E(VDW )=1504.589 E(ELEC)=-21763.477 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=20.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.650 E(kin)=6.393 temperature=0.444 | | Etotal =7.693 grad(E)=0.214 E(BOND)=6.174 E(ANGL)=5.598 | | E(DIHE)=1.930 E(IMPR)=1.881 E(VDW )=14.638 E(ELEC)=19.951 | | E(HARM)=0.000 E(CDIH)=0.465 E(NCS )=0.000 E(NOE )=0.839 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16508.141 E(kin)=377.323 temperature=26.224 | | Etotal =-16885.465 grad(E)=8.370 E(BOND)=647.289 E(ANGL)=321.808 | | E(DIHE)=2250.231 E(IMPR)=97.570 E(VDW )=1473.546 E(ELEC)=-21701.573 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=20.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.452 E(kin)=28.212 temperature=1.961 | | Etotal =83.367 grad(E)=0.668 E(BOND)=12.875 E(ANGL)=16.786 | | E(DIHE)=3.116 E(IMPR)=4.633 E(VDW )=48.366 E(ELEC)=95.754 | | E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=1.165 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16546.361 E(kin)=350.421 temperature=24.355 | | Etotal =-16896.782 grad(E)=8.427 E(BOND)=652.558 E(ANGL)=323.348 | | E(DIHE)=2250.049 E(IMPR)=100.723 E(VDW )=1463.624 E(ELEC)=-21712.838 | | E(HARM)=0.000 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=21.081 | | 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)=-16561.319 E(kin)=356.715 temperature=24.792 | | Etotal =-16918.034 grad(E)=8.099 E(BOND)=639.630 E(ANGL)=317.276 | | E(DIHE)=2246.224 E(IMPR)=97.119 E(VDW )=1457.058 E(ELEC)=-21700.176 | | E(HARM)=0.000 E(CDIH)=5.095 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.935 E(kin)=3.842 temperature=0.267 | | Etotal =9.026 grad(E)=0.133 E(BOND)=6.314 E(ANGL)=4.906 | | E(DIHE)=2.177 E(IMPR)=1.886 E(VDW )=10.621 E(ELEC)=14.597 | | E(HARM)=0.000 E(CDIH)=0.522 E(NCS )=0.000 E(NOE )=0.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16521.436 E(kin)=372.171 temperature=25.866 | | Etotal =-16893.607 grad(E)=8.303 E(BOND)=645.374 E(ANGL)=320.675 | | E(DIHE)=2249.229 E(IMPR)=97.457 E(VDW )=1469.424 E(ELEC)=-21701.224 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=19.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.766 E(kin)=26.082 temperature=1.813 | | Etotal =73.701 grad(E)=0.594 E(BOND)=12.053 E(ANGL)=14.873 | | E(DIHE)=3.387 E(IMPR)=4.126 E(VDW )=42.821 E(ELEC)=83.248 | | E(HARM)=0.000 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=1.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.82252 -9.51255 20.28451 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= 14481 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16896.782 grad(E)=8.427 E(BOND)=652.558 E(ANGL)=323.348 | | E(DIHE)=2250.049 E(IMPR)=100.723 E(VDW )=1463.624 E(ELEC)=-21712.838 | | E(HARM)=0.000 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=21.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16905.053 grad(E)=8.116 E(BOND)=648.676 E(ANGL)=319.695 | | E(DIHE)=2250.022 E(IMPR)=99.788 E(VDW )=1463.488 E(ELEC)=-21712.445 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=21.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16965.381 grad(E)=5.633 E(BOND)=618.680 E(ANGL)=293.020 | | E(DIHE)=2249.840 E(IMPR)=94.128 E(VDW )=1462.352 E(ELEC)=-21708.908 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=20.945 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17010.042 grad(E)=5.184 E(BOND)=586.406 E(ANGL)=273.130 | | E(DIHE)=2249.780 E(IMPR)=96.897 E(VDW )=1460.665 E(ELEC)=-21702.287 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=20.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17019.045 grad(E)=8.188 E(BOND)=566.653 E(ANGL)=269.997 | | E(DIHE)=2249.419 E(IMPR)=110.844 E(VDW )=1458.710 E(ELEC)=-21700.083 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=20.497 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17033.977 grad(E)=3.965 E(BOND)=572.714 E(ANGL)=270.236 | | E(DIHE)=2249.535 E(IMPR)=89.704 E(VDW )=1459.517 E(ELEC)=-21701.054 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=20.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17055.685 grad(E)=2.590 E(BOND)=562.825 E(ANGL)=265.018 | | E(DIHE)=2249.238 E(IMPR)=85.992 E(VDW )=1458.388 E(ELEC)=-21702.507 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=20.492 | | 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= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17065.084 grad(E)=3.107 E(BOND)=558.603 E(ANGL)=261.811 | | E(DIHE)=2248.973 E(IMPR)=87.199 E(VDW )=1457.176 E(ELEC)=-21704.281 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=20.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17068.768 grad(E)=5.380 E(BOND)=557.925 E(ANGL)=259.457 | | E(DIHE)=2249.026 E(IMPR)=94.325 E(VDW )=1454.947 E(ELEC)=-21709.498 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=20.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17075.652 grad(E)=2.635 E(BOND)=556.992 E(ANGL)=259.674 | | E(DIHE)=2248.936 E(IMPR)=84.809 E(VDW )=1455.897 E(ELEC)=-21707.167 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=20.280 | | E(COUP)=0.000 E(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 =-17085.745 grad(E)=2.018 E(BOND)=554.774 E(ANGL)=257.500 | | E(DIHE)=2249.070 E(IMPR)=83.690 E(VDW )=1454.430 E(ELEC)=-21710.094 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=20.177 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17086.962 grad(E)=2.713 E(BOND)=554.511 E(ANGL)=256.936 | | E(DIHE)=2249.176 E(IMPR)=85.427 E(VDW )=1453.749 E(ELEC)=-21711.522 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=20.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17100.803 grad(E)=2.128 E(BOND)=552.241 E(ANGL)=253.952 | | E(DIHE)=2248.740 E(IMPR)=83.877 E(VDW )=1451.182 E(ELEC)=-21715.132 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=19.936 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-17101.531 grad(E)=2.628 E(BOND)=552.467 E(ANGL)=253.641 | | E(DIHE)=2248.651 E(IMPR)=85.139 E(VDW )=1450.504 E(ELEC)=-21716.165 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=19.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17111.112 grad(E)=3.181 E(BOND)=551.425 E(ANGL)=251.443 | | E(DIHE)=2248.127 E(IMPR)=86.458 E(VDW )=1447.640 E(ELEC)=-21720.083 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=19.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17112.052 grad(E)=2.372 E(BOND)=551.023 E(ANGL)=251.537 | | E(DIHE)=2248.226 E(IMPR)=84.172 E(VDW )=1448.242 E(ELEC)=-21719.188 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=19.693 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17123.594 grad(E)=1.758 E(BOND)=550.653 E(ANGL)=249.936 | | E(DIHE)=2248.160 E(IMPR)=81.970 E(VDW )=1446.329 E(ELEC)=-21724.518 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=19.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17125.179 grad(E)=2.377 E(BOND)=551.901 E(ANGL)=249.873 | | E(DIHE)=2248.185 E(IMPR)=82.870 E(VDW )=1445.442 E(ELEC)=-21727.340 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=19.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17139.618 grad(E)=2.449 E(BOND)=553.740 E(ANGL)=249.750 | | E(DIHE)=2247.860 E(IMPR)=82.860 E(VDW )=1442.509 E(ELEC)=-21740.233 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=19.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17139.765 grad(E)=2.708 E(BOND)=554.326 E(ANGL)=250.059 | | E(DIHE)=2247.835 E(IMPR)=83.524 E(VDW )=1442.238 E(ELEC)=-21741.665 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=19.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17143.040 grad(E)=4.901 E(BOND)=558.532 E(ANGL)=251.793 | | E(DIHE)=2246.876 E(IMPR)=91.755 E(VDW )=1439.685 E(ELEC)=-21755.554 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=19.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17147.982 grad(E)=2.496 E(BOND)=555.655 E(ANGL)=250.465 | | E(DIHE)=2247.271 E(IMPR)=83.606 E(VDW )=1440.646 E(ELEC)=-21749.501 | | E(HARM)=0.000 E(CDIH)=4.504 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17157.356 grad(E)=1.481 E(BOND)=556.010 E(ANGL)=249.486 | | E(DIHE)=2246.639 E(IMPR)=82.176 E(VDW )=1439.437 E(ELEC)=-21754.798 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=19.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17158.601 grad(E)=1.840 E(BOND)=557.447 E(ANGL)=249.554 | | E(DIHE)=2246.333 E(IMPR)=83.029 E(VDW )=1438.937 E(ELEC)=-21757.544 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=19.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17163.762 grad(E)=2.048 E(BOND)=557.468 E(ANGL)=247.844 | | E(DIHE)=2246.244 E(IMPR)=83.123 E(VDW )=1438.157 E(ELEC)=-21760.118 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=19.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17163.819 grad(E)=1.847 E(BOND)=557.352 E(ANGL)=247.939 | | E(DIHE)=2246.248 E(IMPR)=82.769 E(VDW )=1438.220 E(ELEC)=-21759.876 | | E(HARM)=0.000 E(CDIH)=4.210 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17169.206 grad(E)=1.769 E(BOND)=556.844 E(ANGL)=246.056 | | E(DIHE)=2246.082 E(IMPR)=82.836 E(VDW )=1437.536 E(ELEC)=-21762.047 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=19.275 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17169.212 grad(E)=1.827 E(BOND)=556.865 E(ANGL)=246.015 | | E(DIHE)=2246.077 E(IMPR)=82.946 E(VDW )=1437.517 E(ELEC)=-21762.120 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=19.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17175.991 grad(E)=1.528 E(BOND)=555.889 E(ANGL)=245.448 | | E(DIHE)=2245.557 E(IMPR)=82.172 E(VDW )=1437.037 E(ELEC)=-21765.691 | | E(HARM)=0.000 E(CDIH)=4.352 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17176.589 grad(E)=2.008 E(BOND)=556.019 E(ANGL)=245.574 | | E(DIHE)=2245.371 E(IMPR)=82.986 E(VDW )=1436.916 E(ELEC)=-21767.107 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=19.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17182.620 grad(E)=2.170 E(BOND)=555.241 E(ANGL)=246.326 | | E(DIHE)=2244.714 E(IMPR)=83.485 E(VDW )=1436.882 E(ELEC)=-21773.210 | | E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=19.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17182.827 grad(E)=1.810 E(BOND)=555.122 E(ANGL)=246.065 | | E(DIHE)=2244.810 E(IMPR)=82.705 E(VDW )=1436.854 E(ELEC)=-21772.273 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=19.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17188.559 grad(E)=1.206 E(BOND)=553.769 E(ANGL)=245.999 | | E(DIHE)=2244.580 E(IMPR)=81.999 E(VDW )=1437.128 E(ELEC)=-21776.050 | | E(HARM)=0.000 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=19.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17188.656 grad(E)=1.358 E(BOND)=553.796 E(ANGL)=246.108 | | E(DIHE)=2244.554 E(IMPR)=82.264 E(VDW )=1437.190 E(ELEC)=-21776.606 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=19.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17192.879 grad(E)=1.099 E(BOND)=552.335 E(ANGL)=244.958 | | E(DIHE)=2244.447 E(IMPR)=81.924 E(VDW )=1437.652 E(ELEC)=-21778.105 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=19.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17193.269 grad(E)=1.444 E(BOND)=552.143 E(ANGL)=244.748 | | E(DIHE)=2244.418 E(IMPR)=82.388 E(VDW )=1437.875 E(ELEC)=-21778.714 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=19.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17196.393 grad(E)=2.560 E(BOND)=551.501 E(ANGL)=243.676 | | E(DIHE)=2244.505 E(IMPR)=84.112 E(VDW )=1438.865 E(ELEC)=-21782.733 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=19.125 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-17196.756 grad(E)=1.903 E(BOND)=551.491 E(ANGL)=243.823 | | E(DIHE)=2244.478 E(IMPR)=82.882 E(VDW )=1438.600 E(ELEC)=-21781.756 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=19.149 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-17201.674 grad(E)=1.142 E(BOND)=552.028 E(ANGL)=243.486 | | E(DIHE)=2244.563 E(IMPR)=81.585 E(VDW )=1439.571 E(ELEC)=-21786.509 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=19.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17202.667 grad(E)=1.407 E(BOND)=553.088 E(ANGL)=243.762 | | E(DIHE)=2244.642 E(IMPR)=81.755 E(VDW )=1440.335 E(ELEC)=-21789.793 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=18.994 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17206.828 grad(E)=1.284 E(BOND)=554.045 E(ANGL)=243.713 | | E(DIHE)=2244.511 E(IMPR)=81.613 E(VDW )=1441.520 E(ELEC)=-21795.722 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=18.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17207.190 grad(E)=1.702 E(BOND)=554.736 E(ANGL)=243.896 | | E(DIHE)=2244.476 E(IMPR)=82.243 E(VDW )=1442.025 E(ELEC)=-21798.050 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=18.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17210.675 grad(E)=1.768 E(BOND)=556.859 E(ANGL)=244.433 | | E(DIHE)=2244.450 E(IMPR)=81.873 E(VDW )=1443.914 E(ELEC)=-21805.696 | | E(HARM)=0.000 E(CDIH)=4.675 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17210.869 grad(E)=1.404 E(BOND)=556.292 E(ANGL)=244.230 | | E(DIHE)=2244.451 E(IMPR)=81.408 E(VDW )=1443.541 E(ELEC)=-21804.275 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=18.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17214.283 grad(E)=1.035 E(BOND)=556.052 E(ANGL)=243.528 | | E(DIHE)=2244.476 E(IMPR)=80.897 E(VDW )=1444.618 E(ELEC)=-21807.296 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=18.809 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17214.803 grad(E)=1.413 E(BOND)=556.296 E(ANGL)=243.346 | | E(DIHE)=2244.521 E(IMPR)=81.338 E(VDW )=1445.274 E(ELEC)=-21809.010 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=18.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17218.004 grad(E)=1.597 E(BOND)=556.188 E(ANGL)=242.222 | | E(DIHE)=2244.475 E(IMPR)=81.744 E(VDW )=1447.213 E(ELEC)=-21813.234 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=18.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17218.119 grad(E)=1.327 E(BOND)=556.064 E(ANGL)=242.312 | | E(DIHE)=2244.478 E(IMPR)=81.320 E(VDW )=1446.893 E(ELEC)=-21812.575 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=18.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17221.069 grad(E)=1.168 E(BOND)=556.415 E(ANGL)=241.500 | | E(DIHE)=2244.281 E(IMPR)=81.484 E(VDW )=1448.626 E(ELEC)=-21816.680 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=18.700 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17221.070 grad(E)=1.183 E(BOND)=556.429 E(ANGL)=241.495 | | E(DIHE)=2244.279 E(IMPR)=81.509 E(VDW )=1448.651 E(ELEC)=-21816.735 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=18.699 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17223.820 grad(E)=1.157 E(BOND)=556.861 E(ANGL)=241.190 | | E(DIHE)=2244.037 E(IMPR)=81.482 E(VDW )=1450.179 E(ELEC)=-21820.838 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=18.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17223.902 grad(E)=1.373 E(BOND)=557.066 E(ANGL)=241.206 | | E(DIHE)=2243.996 E(IMPR)=81.736 E(VDW )=1450.505 E(ELEC)=-21821.678 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=18.643 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17226.141 grad(E)=1.629 E(BOND)=557.104 E(ANGL)=241.062 | | E(DIHE)=2243.908 E(IMPR)=82.083 E(VDW )=1452.229 E(ELEC)=-21825.801 | | E(HARM)=0.000 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=18.606 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17226.243 grad(E)=1.326 E(BOND)=557.025 E(ANGL)=241.034 | | E(DIHE)=2243.920 E(IMPR)=81.675 E(VDW )=1451.919 E(ELEC)=-21825.089 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=18.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17229.236 grad(E)=0.841 E(BOND)=555.941 E(ANGL)=240.615 | | E(DIHE)=2243.900 E(IMPR)=80.978 E(VDW )=1453.096 E(ELEC)=-21827.059 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=18.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17229.719 grad(E)=1.083 E(BOND)=555.717 E(ANGL)=240.635 | | E(DIHE)=2243.913 E(IMPR)=81.079 E(VDW )=1453.841 E(ELEC)=-21828.224 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=18.593 | | E(COUP)=0.000 E(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 =-17231.798 grad(E)=1.283 E(BOND)=554.394 E(ANGL)=240.281 | | E(DIHE)=2243.758 E(IMPR)=80.910 E(VDW )=1455.411 E(ELEC)=-21829.808 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=18.572 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17231.818 grad(E)=1.165 E(BOND)=554.467 E(ANGL)=240.280 | | E(DIHE)=2243.770 E(IMPR)=80.806 E(VDW )=1455.267 E(ELEC)=-21829.667 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=18.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17233.716 grad(E)=1.022 E(BOND)=553.790 E(ANGL)=240.225 | | E(DIHE)=2243.658 E(IMPR)=80.133 E(VDW )=1456.808 E(ELEC)=-21831.517 | | E(HARM)=0.000 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=18.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17233.734 grad(E)=0.926 E(BOND)=553.800 E(ANGL)=240.201 | | E(DIHE)=2243.666 E(IMPR)=80.094 E(VDW )=1456.670 E(ELEC)=-21831.356 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=18.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17235.427 grad(E)=0.707 E(BOND)=554.112 E(ANGL)=240.483 | | E(DIHE)=2243.502 E(IMPR)=79.933 E(VDW )=1457.603 E(ELEC)=-21834.205 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=18.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17235.798 grad(E)=1.016 E(BOND)=554.584 E(ANGL)=240.854 | | E(DIHE)=2243.399 E(IMPR)=80.236 E(VDW )=1458.311 E(ELEC)=-21836.299 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=18.543 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17237.614 grad(E)=1.249 E(BOND)=555.416 E(ANGL)=241.239 | | E(DIHE)=2243.176 E(IMPR)=80.605 E(VDW )=1460.134 E(ELEC)=-21841.321 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=18.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17237.641 grad(E)=1.109 E(BOND)=555.282 E(ANGL)=241.167 | | E(DIHE)=2243.199 E(IMPR)=80.427 E(VDW )=1459.932 E(ELEC)=-21840.781 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=18.575 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17239.672 grad(E)=0.962 E(BOND)=555.323 E(ANGL)=240.628 | | E(DIHE)=2243.208 E(IMPR)=80.415 E(VDW )=1461.690 E(ELEC)=-21844.142 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=18.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17239.694 grad(E)=1.064 E(BOND)=555.372 E(ANGL)=240.601 | | E(DIHE)=2243.212 E(IMPR)=80.535 E(VDW )=1461.896 E(ELEC)=-21844.525 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=18.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17241.377 grad(E)=1.191 E(BOND)=555.210 E(ANGL)=239.603 | | E(DIHE)=2243.245 E(IMPR)=80.653 E(VDW )=1463.861 E(ELEC)=-21847.266 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=18.643 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17241.395 grad(E)=1.075 E(BOND)=555.187 E(ANGL)=239.671 | | E(DIHE)=2243.241 E(IMPR)=80.537 E(VDW )=1463.672 E(ELEC)=-21847.010 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=18.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17242.984 grad(E)=0.960 E(BOND)=555.369 E(ANGL)=238.927 | | E(DIHE)=2243.181 E(IMPR)=80.292 E(VDW )=1465.465 E(ELEC)=-21849.625 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=18.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17242.991 grad(E)=0.897 E(BOND)=555.335 E(ANGL)=238.960 | | E(DIHE)=2243.183 E(IMPR)=80.242 E(VDW )=1465.351 E(ELEC)=-21849.462 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=18.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17244.611 grad(E)=0.667 E(BOND)=555.881 E(ANGL)=239.098 | | E(DIHE)=2243.148 E(IMPR)=79.846 E(VDW )=1466.561 E(ELEC)=-21852.571 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=18.670 | | 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= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-17245.061 grad(E)=0.972 E(BOND)=556.653 E(ANGL)=239.421 | | E(DIHE)=2243.129 E(IMPR)=79.911 E(VDW )=1467.649 E(ELEC)=-21855.282 | | E(HARM)=0.000 E(CDIH)=4.770 E(NCS )=0.000 E(NOE )=18.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17245.780 grad(E)=1.752 E(BOND)=557.856 E(ANGL)=240.307 | | E(DIHE)=2243.183 E(IMPR)=80.517 E(VDW )=1470.218 E(ELEC)=-21861.336 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=18.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17246.314 grad(E)=0.989 E(BOND)=557.267 E(ANGL)=239.874 | | E(DIHE)=2243.157 E(IMPR)=79.684 E(VDW )=1469.187 E(ELEC)=-21858.948 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=18.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17248.002 grad(E)=0.622 E(BOND)=557.310 E(ANGL)=239.838 | | E(DIHE)=2243.161 E(IMPR)=79.290 E(VDW )=1470.770 E(ELEC)=-21861.831 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=18.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17248.233 grad(E)=0.795 E(BOND)=557.544 E(ANGL)=239.956 | | E(DIHE)=2243.169 E(IMPR)=79.361 E(VDW )=1471.635 E(ELEC)=-21863.363 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=18.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17249.931 grad(E)=0.597 E(BOND)=556.803 E(ANGL)=239.432 | | E(DIHE)=2242.983 E(IMPR)=79.028 E(VDW )=1473.150 E(ELEC)=-21864.824 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=18.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-17250.202 grad(E)=0.824 E(BOND)=556.612 E(ANGL)=239.286 | | E(DIHE)=2242.880 E(IMPR)=79.110 E(VDW )=1474.068 E(ELEC)=-21865.681 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=18.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0004 ----------------------- | Etotal =-17250.999 grad(E)=1.506 E(BOND)=556.219 E(ANGL)=239.860 | | E(DIHE)=2242.518 E(IMPR)=79.588 E(VDW )=1476.649 E(ELEC)=-21869.383 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=18.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17251.436 grad(E)=0.893 E(BOND)=556.220 E(ANGL)=239.554 | | E(DIHE)=2242.648 E(IMPR)=78.942 E(VDW )=1475.670 E(ELEC)=-21868.005 | | E(HARM)=0.000 E(CDIH)=4.770 E(NCS )=0.000 E(NOE )=18.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17252.669 grad(E)=0.808 E(BOND)=556.244 E(ANGL)=240.232 | | E(DIHE)=2242.506 E(IMPR)=78.752 E(VDW )=1477.350 E(ELEC)=-21871.280 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=18.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17252.669 grad(E)=0.808 E(BOND)=556.244 E(ANGL)=240.231 | | E(DIHE)=2242.506 E(IMPR)=78.752 E(VDW )=1477.349 E(ELEC)=-21871.278 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=18.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17253.668 grad(E)=0.897 E(BOND)=556.328 E(ANGL)=240.354 | | E(DIHE)=2242.441 E(IMPR)=78.823 E(VDW )=1478.756 E(ELEC)=-21873.897 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=18.771 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17253.668 grad(E)=0.886 E(BOND)=556.325 E(ANGL)=240.351 | | E(DIHE)=2242.442 E(IMPR)=78.814 E(VDW )=1478.739 E(ELEC)=-21873.865 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=18.771 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17254.843 grad(E)=0.657 E(BOND)=556.470 E(ANGL)=240.146 | | E(DIHE)=2242.395 E(IMPR)=78.731 E(VDW )=1480.176 E(ELEC)=-21876.295 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=18.792 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17254.881 grad(E)=0.774 E(BOND)=556.553 E(ANGL)=240.133 | | E(DIHE)=2242.386 E(IMPR)=78.835 E(VDW )=1480.489 E(ELEC)=-21876.814 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=18.797 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17256.119 grad(E)=0.596 E(BOND)=556.389 E(ANGL)=239.764 | | E(DIHE)=2242.412 E(IMPR)=78.686 E(VDW )=1481.805 E(ELEC)=-21878.735 | | E(HARM)=0.000 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=18.814 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17256.276 grad(E)=0.807 E(BOND)=556.425 E(ANGL)=239.664 | | E(DIHE)=2242.432 E(IMPR)=78.848 E(VDW )=1482.481 E(ELEC)=-21879.699 | | E(HARM)=0.000 E(CDIH)=4.751 E(NCS )=0.000 E(NOE )=18.823 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17257.322 grad(E)=1.144 E(BOND)=556.476 E(ANGL)=239.502 | | E(DIHE)=2242.393 E(IMPR)=79.145 E(VDW )=1484.486 E(ELEC)=-21882.927 | | E(HARM)=0.000 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=18.846 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17257.391 grad(E)=0.901 E(BOND)=556.405 E(ANGL)=239.499 | | E(DIHE)=2242.399 E(IMPR)=78.913 E(VDW )=1484.079 E(ELEC)=-21882.283 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=18.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17258.540 grad(E)=0.683 E(BOND)=557.048 E(ANGL)=239.722 | | E(DIHE)=2242.229 E(IMPR)=78.839 E(VDW )=1485.797 E(ELEC)=-21885.796 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=18.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17258.541 grad(E)=0.703 E(BOND)=557.075 E(ANGL)=239.734 | | E(DIHE)=2242.225 E(IMPR)=78.857 E(VDW )=1485.849 E(ELEC)=-21885.902 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=18.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17259.536 grad(E)=0.561 E(BOND)=557.633 E(ANGL)=239.793 | | E(DIHE)=2242.187 E(IMPR)=78.743 E(VDW )=1487.037 E(ELEC)=-21888.586 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=18.906 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17259.750 grad(E)=0.823 E(BOND)=558.193 E(ANGL)=239.931 | | E(DIHE)=2242.164 E(IMPR)=78.896 E(VDW )=1487.912 E(ELEC)=-21890.535 | | E(HARM)=0.000 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=18.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17260.387 grad(E)=1.201 E(BOND)=558.860 E(ANGL)=239.795 | | E(DIHE)=2242.240 E(IMPR)=79.104 E(VDW )=1489.997 E(ELEC)=-21894.151 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=18.991 | | 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= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17260.571 grad(E)=0.771 E(BOND)=558.583 E(ANGL)=239.799 | | E(DIHE)=2242.214 E(IMPR)=78.761 E(VDW )=1489.321 E(ELEC)=-21892.991 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=18.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17261.589 grad(E)=0.573 E(BOND)=558.248 E(ANGL)=239.419 | | E(DIHE)=2242.219 E(IMPR)=78.621 E(VDW )=1490.548 E(ELEC)=-21894.417 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=19.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17261.797 grad(E)=0.810 E(BOND)=558.153 E(ANGL)=239.244 | | E(DIHE)=2242.228 E(IMPR)=78.773 E(VDW )=1491.419 E(ELEC)=-21895.412 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=19.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17262.752 grad(E)=1.021 E(BOND)=557.652 E(ANGL)=239.041 | | E(DIHE)=2242.168 E(IMPR)=78.875 E(VDW )=1493.675 E(ELEC)=-21897.954 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=19.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17262.801 grad(E)=0.823 E(BOND)=557.701 E(ANGL)=239.051 | | E(DIHE)=2242.177 E(IMPR)=78.711 E(VDW )=1493.262 E(ELEC)=-21897.496 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=19.066 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17263.939 grad(E)=0.664 E(BOND)=557.534 E(ANGL)=239.105 | | E(DIHE)=2242.161 E(IMPR)=78.550 E(VDW )=1495.195 E(ELEC)=-21900.250 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=19.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17263.960 grad(E)=0.756 E(BOND)=557.548 E(ANGL)=239.138 | | E(DIHE)=2242.160 E(IMPR)=78.608 E(VDW )=1495.496 E(ELEC)=-21900.673 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=19.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17265.002 grad(E)=0.695 E(BOND)=557.935 E(ANGL)=239.338 | | E(DIHE)=2242.186 E(IMPR)=78.716 E(VDW )=1497.414 E(ELEC)=-21904.357 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=19.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17265.006 grad(E)=0.742 E(BOND)=557.978 E(ANGL)=239.363 | | E(DIHE)=2242.188 E(IMPR)=78.763 E(VDW )=1497.551 E(ELEC)=-21904.617 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=19.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17265.922 grad(E)=0.793 E(BOND)=557.964 E(ANGL)=239.130 | | E(DIHE)=2242.232 E(IMPR)=79.061 E(VDW )=1499.514 E(ELEC)=-21907.619 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=19.075 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17265.929 grad(E)=0.725 E(BOND)=557.946 E(ANGL)=239.137 | | E(DIHE)=2242.228 E(IMPR)=78.987 E(VDW )=1499.349 E(ELEC)=-21907.370 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=19.075 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17266.940 grad(E)=0.551 E(BOND)=557.411 E(ANGL)=238.803 | | E(DIHE)=2242.176 E(IMPR)=78.972 E(VDW )=1501.083 E(ELEC)=-21909.178 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=19.093 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17266.962 grad(E)=0.633 E(BOND)=557.360 E(ANGL)=238.774 | | E(DIHE)=2242.169 E(IMPR)=79.045 E(VDW )=1501.380 E(ELEC)=-21909.484 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=19.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-17267.947 grad(E)=0.615 E(BOND)=556.819 E(ANGL)=238.536 | | E(DIHE)=2242.120 E(IMPR)=78.981 E(VDW )=1502.988 E(ELEC)=-21911.142 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=19.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17268.015 grad(E)=0.795 E(BOND)=556.717 E(ANGL)=238.507 | | E(DIHE)=2242.105 E(IMPR)=79.082 E(VDW )=1503.540 E(ELEC)=-21911.703 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=19.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17268.577 grad(E)=1.060 E(BOND)=557.184 E(ANGL)=238.627 | | E(DIHE)=2242.005 E(IMPR)=79.294 E(VDW )=1505.581 E(ELEC)=-21914.991 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=19.105 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17268.734 grad(E)=0.677 E(BOND)=556.979 E(ANGL)=238.555 | | E(DIHE)=2242.035 E(IMPR)=78.991 E(VDW )=1504.927 E(ELEC)=-21913.946 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=19.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17269.544 grad(E)=0.476 E(BOND)=557.696 E(ANGL)=238.634 | | E(DIHE)=2242.043 E(IMPR)=78.818 E(VDW )=1505.955 E(ELEC)=-21916.435 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=19.091 | | 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= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-17269.900 grad(E)=0.659 E(BOND)=558.816 E(ANGL)=238.875 | | E(DIHE)=2242.059 E(IMPR)=78.835 E(VDW )=1507.239 E(ELEC)=-21919.501 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=19.075 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0004 ----------------------- | Etotal =-17270.464 grad(E)=1.260 E(BOND)=559.483 E(ANGL)=238.909 | | E(DIHE)=2242.000 E(IMPR)=79.083 E(VDW )=1509.471 E(ELEC)=-21923.195 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=19.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-17270.642 grad(E)=0.818 E(BOND)=559.201 E(ANGL)=238.856 | | E(DIHE)=2242.017 E(IMPR)=78.755 E(VDW )=1508.732 E(ELEC)=-21921.983 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=19.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17271.524 grad(E)=0.539 E(BOND)=559.171 E(ANGL)=238.813 | | E(DIHE)=2241.962 E(IMPR)=78.422 E(VDW )=1510.199 E(ELEC)=-21923.855 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=19.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17271.558 grad(E)=0.638 E(BOND)=559.209 E(ANGL)=238.834 | | E(DIHE)=2241.950 E(IMPR)=78.435 E(VDW )=1510.548 E(ELEC)=-21924.294 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=19.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17272.336 grad(E)=0.485 E(BOND)=558.998 E(ANGL)=238.631 | | E(DIHE)=2241.964 E(IMPR)=78.258 E(VDW )=1511.622 E(ELEC)=-21925.552 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=19.055 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17272.482 grad(E)=0.686 E(BOND)=558.961 E(ANGL)=238.552 | | E(DIHE)=2241.980 E(IMPR)=78.333 E(VDW )=1512.338 E(ELEC)=-21926.378 | | E(HARM)=0.000 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=19.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17273.352 grad(E)=0.733 E(BOND)=559.389 E(ANGL)=238.607 | | E(DIHE)=2241.913 E(IMPR)=78.409 E(VDW )=1514.091 E(ELEC)=-21929.491 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=19.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17273.355 grad(E)=0.691 E(BOND)=559.353 E(ANGL)=238.596 | | E(DIHE)=2241.916 E(IMPR)=78.375 E(VDW )=1513.992 E(ELEC)=-21929.318 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=19.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17274.312 grad(E)=0.609 E(BOND)=559.942 E(ANGL)=238.888 | | E(DIHE)=2242.030 E(IMPR)=78.312 E(VDW )=1515.625 E(ELEC)=-21932.850 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=19.105 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17274.321 grad(E)=0.669 E(BOND)=560.027 E(ANGL)=238.934 | | E(DIHE)=2242.044 E(IMPR)=78.356 E(VDW )=1515.801 E(ELEC)=-21933.225 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=19.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17275.306 grad(E)=0.642 E(BOND)=560.007 E(ANGL)=238.990 | | E(DIHE)=2242.059 E(IMPR)=78.473 E(VDW )=1517.380 E(ELEC)=-21935.978 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=19.134 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17275.314 grad(E)=0.701 E(BOND)=560.030 E(ANGL)=239.011 | | E(DIHE)=2242.061 E(IMPR)=78.527 E(VDW )=1517.536 E(ELEC)=-21936.244 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=19.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17275.819 grad(E)=1.071 E(BOND)=559.477 E(ANGL)=238.821 | | E(DIHE)=2242.040 E(IMPR)=78.841 E(VDW )=1519.342 E(ELEC)=-21938.123 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=19.168 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-17275.979 grad(E)=0.680 E(BOND)=559.604 E(ANGL)=238.846 | | E(DIHE)=2242.045 E(IMPR)=78.515 E(VDW )=1518.742 E(ELEC)=-21937.507 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=19.157 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17276.772 grad(E)=0.446 E(BOND)=558.977 E(ANGL)=238.569 | | E(DIHE)=2241.996 E(IMPR)=78.313 E(VDW )=1519.825 E(ELEC)=-21938.234 | | E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=19.168 | | 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= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17276.833 grad(E)=0.556 E(BOND)=558.820 E(ANGL)=238.510 | | E(DIHE)=2241.980 E(IMPR)=78.341 E(VDW )=1520.225 E(ELEC)=-21938.496 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=19.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17277.543 grad(E)=0.560 E(BOND)=558.692 E(ANGL)=238.429 | | E(DIHE)=2242.035 E(IMPR)=78.360 E(VDW )=1521.241 E(ELEC)=-21940.068 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=19.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17277.589 grad(E)=0.721 E(BOND)=558.701 E(ANGL)=238.434 | | E(DIHE)=2242.055 E(IMPR)=78.462 E(VDW )=1521.578 E(ELEC)=-21940.581 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=19.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17278.159 grad(E)=0.782 E(BOND)=559.050 E(ANGL)=238.688 | | E(DIHE)=2242.125 E(IMPR)=78.507 E(VDW )=1522.949 E(ELEC)=-21943.206 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=19.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17278.196 grad(E)=0.610 E(BOND)=558.954 E(ANGL)=238.619 | | E(DIHE)=2242.111 E(IMPR)=78.399 E(VDW )=1522.676 E(ELEC)=-21942.688 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=19.167 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17278.815 grad(E)=0.465 E(BOND)=559.050 E(ANGL)=238.699 | | E(DIHE)=2242.088 E(IMPR)=78.319 E(VDW )=1523.431 E(ELEC)=-21944.110 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=19.152 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17278.949 grad(E)=0.669 E(BOND)=559.207 E(ANGL)=238.805 | | E(DIHE)=2242.077 E(IMPR)=78.429 E(VDW )=1523.988 E(ELEC)=-21945.147 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=19.141 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17279.578 grad(E)=0.739 E(BOND)=559.235 E(ANGL)=238.675 | | E(DIHE)=2241.988 E(IMPR)=78.500 E(VDW )=1525.234 E(ELEC)=-21946.891 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=19.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17279.596 grad(E)=0.628 E(BOND)=559.209 E(ANGL)=238.679 | | E(DIHE)=2242.000 E(IMPR)=78.424 E(VDW )=1525.057 E(ELEC)=-21946.646 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=19.101 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17280.302 grad(E)=0.484 E(BOND)=559.121 E(ANGL)=238.404 | | E(DIHE)=2241.983 E(IMPR)=78.303 E(VDW )=1525.966 E(ELEC)=-21947.768 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=19.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17280.342 grad(E)=0.602 E(BOND)=559.138 E(ANGL)=238.349 | | E(DIHE)=2241.981 E(IMPR)=78.359 E(VDW )=1526.245 E(ELEC)=-21948.106 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=19.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17281.040 grad(E)=0.608 E(BOND)=559.299 E(ANGL)=238.108 | | E(DIHE)=2242.080 E(IMPR)=78.198 E(VDW )=1527.376 E(ELEC)=-21949.784 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=19.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17281.040 grad(E)=0.623 E(BOND)=559.307 E(ANGL)=238.105 | | E(DIHE)=2242.083 E(IMPR)=78.203 E(VDW )=1527.404 E(ELEC)=-21949.825 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=19.003 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17281.617 grad(E)=0.704 E(BOND)=559.848 E(ANGL)=238.321 | | E(DIHE)=2242.062 E(IMPR)=78.299 E(VDW )=1528.539 E(ELEC)=-21952.320 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=18.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17281.635 grad(E)=0.592 E(BOND)=559.748 E(ANGL)=238.276 | | E(DIHE)=2242.064 E(IMPR)=78.219 E(VDW )=1528.369 E(ELEC)=-21951.951 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=18.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17282.321 grad(E)=0.473 E(BOND)=560.055 E(ANGL)=238.433 | | E(DIHE)=2242.060 E(IMPR)=78.069 E(VDW )=1529.137 E(ELEC)=-21953.672 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=18.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17282.378 grad(E)=0.614 E(BOND)=560.235 E(ANGL)=238.531 | | E(DIHE)=2242.061 E(IMPR)=78.108 E(VDW )=1529.436 E(ELEC)=-21954.332 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=18.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17282.700 grad(E)=1.056 E(BOND)=560.153 E(ANGL)=238.196 | | E(DIHE)=2242.074 E(IMPR)=78.284 E(VDW )=1530.403 E(ELEC)=-21955.397 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=18.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-17282.852 grad(E)=0.638 E(BOND)=560.141 E(ANGL)=238.289 | | E(DIHE)=2242.068 E(IMPR)=78.028 E(VDW )=1530.050 E(ELEC)=-21955.014 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=18.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17283.514 grad(E)=0.399 E(BOND)=559.823 E(ANGL)=237.814 | | E(DIHE)=2242.036 E(IMPR)=77.913 E(VDW )=1530.637 E(ELEC)=-21955.354 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=18.978 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17283.636 grad(E)=0.515 E(BOND)=559.713 E(ANGL)=237.568 | | E(DIHE)=2242.017 E(IMPR)=77.970 E(VDW )=1531.025 E(ELEC)=-21955.572 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=18.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17284.317 grad(E)=0.427 E(BOND)=559.500 E(ANGL)=237.359 | | E(DIHE)=2242.035 E(IMPR)=77.863 E(VDW )=1531.585 E(ELEC)=-21956.338 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=19.022 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17284.408 grad(E)=0.591 E(BOND)=559.479 E(ANGL)=237.306 | | E(DIHE)=2242.047 E(IMPR)=77.910 E(VDW )=1531.884 E(ELEC)=-21956.738 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=19.041 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17284.590 grad(E)=1.104 E(BOND)=559.757 E(ANGL)=237.605 | | E(DIHE)=2242.208 E(IMPR)=78.268 E(VDW )=1532.619 E(ELEC)=-21958.809 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=19.112 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-17284.846 grad(E)=0.571 E(BOND)=559.586 E(ANGL)=237.444 | | E(DIHE)=2242.137 E(IMPR)=77.869 E(VDW )=1532.297 E(ELEC)=-21957.913 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=19.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17285.422 grad(E)=0.381 E(BOND)=559.698 E(ANGL)=237.507 | | E(DIHE)=2242.236 E(IMPR)=77.899 E(VDW )=1532.649 E(ELEC)=-21959.169 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=19.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17285.537 grad(E)=0.508 E(BOND)=559.871 E(ANGL)=237.607 | | E(DIHE)=2242.307 E(IMPR)=78.036 E(VDW )=1532.896 E(ELEC)=-21960.029 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=19.143 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17286.065 grad(E)=0.584 E(BOND)=559.539 E(ANGL)=237.447 | | E(DIHE)=2242.257 E(IMPR)=78.057 E(VDW )=1533.380 E(ELEC)=-21960.533 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=19.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17286.066 grad(E)=0.566 E(BOND)=559.545 E(ANGL)=237.449 | | E(DIHE)=2242.258 E(IMPR)=78.046 E(VDW )=1533.365 E(ELEC)=-21960.518 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=19.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17286.613 grad(E)=0.488 E(BOND)=559.138 E(ANGL)=237.219 | | E(DIHE)=2242.196 E(IMPR)=77.970 E(VDW )=1533.801 E(ELEC)=-21960.723 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=19.169 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17286.613 grad(E)=0.504 E(BOND)=559.129 E(ANGL)=237.214 | | E(DIHE)=2242.194 E(IMPR)=77.978 E(VDW )=1533.816 E(ELEC)=-21960.730 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=19.169 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17287.179 grad(E)=0.402 E(BOND)=559.181 E(ANGL)=237.244 | | E(DIHE)=2242.292 E(IMPR)=77.774 E(VDW )=1534.082 E(ELEC)=-21961.529 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=19.171 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17287.236 grad(E)=0.533 E(BOND)=559.259 E(ANGL)=237.291 | | E(DIHE)=2242.337 E(IMPR)=77.776 E(VDW )=1534.200 E(ELEC)=-21961.875 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=19.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17287.674 grad(E)=0.799 E(BOND)=560.028 E(ANGL)=237.759 | | E(DIHE)=2242.427 E(IMPR)=77.729 E(VDW )=1534.716 E(ELEC)=-21964.127 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=19.176 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-17287.717 grad(E)=0.604 E(BOND)=559.823 E(ANGL)=237.633 | | E(DIHE)=2242.405 E(IMPR)=77.649 E(VDW )=1534.596 E(ELEC)=-21963.612 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=19.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17288.210 grad(E)=0.525 E(BOND)=560.295 E(ANGL)=237.873 | | E(DIHE)=2242.394 E(IMPR)=77.683 E(VDW )=1534.999 E(ELEC)=-21965.259 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=19.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17288.210 grad(E)=0.539 E(BOND)=560.310 E(ANGL)=237.881 | | E(DIHE)=2242.394 E(IMPR)=77.692 E(VDW )=1535.010 E(ELEC)=-21965.302 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=19.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17288.738 grad(E)=0.409 E(BOND)=560.256 E(ANGL)=237.725 | | E(DIHE)=2242.388 E(IMPR)=77.770 E(VDW )=1535.349 E(ELEC)=-21966.009 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=19.142 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17288.805 grad(E)=0.551 E(BOND)=560.287 E(ANGL)=237.682 | | E(DIHE)=2242.388 E(IMPR)=77.906 E(VDW )=1535.525 E(ELEC)=-21966.367 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=19.131 | | 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= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17289.140 grad(E)=0.840 E(BOND)=560.043 E(ANGL)=237.265 | | E(DIHE)=2242.445 E(IMPR)=78.330 E(VDW )=1536.061 E(ELEC)=-21966.978 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=19.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-17289.219 grad(E)=0.559 E(BOND)=560.087 E(ANGL)=237.373 | | E(DIHE)=2242.427 E(IMPR)=78.074 E(VDW )=1535.896 E(ELEC)=-21966.794 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=19.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17289.754 grad(E)=0.391 E(BOND)=559.888 E(ANGL)=237.121 | | E(DIHE)=2242.479 E(IMPR)=78.134 E(VDW )=1536.208 E(ELEC)=-21967.248 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=19.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17289.804 grad(E)=0.499 E(BOND)=559.861 E(ANGL)=237.048 | | E(DIHE)=2242.502 E(IMPR)=78.235 E(VDW )=1536.339 E(ELEC)=-21967.433 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=19.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17290.250 grad(E)=0.576 E(BOND)=560.065 E(ANGL)=237.343 | | E(DIHE)=2242.497 E(IMPR)=78.241 E(VDW )=1536.660 E(ELEC)=-21968.705 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=19.056 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17290.251 grad(E)=0.552 E(BOND)=560.052 E(ANGL)=237.328 | | E(DIHE)=2242.497 E(IMPR)=78.228 E(VDW )=1536.646 E(ELEC)=-21968.652 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=19.057 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17290.764 grad(E)=0.437 E(BOND)=560.366 E(ANGL)=237.817 | | E(DIHE)=2242.383 E(IMPR)=78.165 E(VDW )=1536.920 E(ELEC)=-21970.071 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=19.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17290.775 grad(E)=0.504 E(BOND)=560.441 E(ANGL)=237.915 | | E(DIHE)=2242.364 E(IMPR)=78.195 E(VDW )=1536.969 E(ELEC)=-21970.318 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=19.031 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17291.249 grad(E)=0.471 E(BOND)=560.316 E(ANGL)=237.924 | | E(DIHE)=2242.378 E(IMPR)=78.147 E(VDW )=1537.230 E(ELEC)=-21970.828 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=18.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17291.254 grad(E)=0.520 E(BOND)=560.313 E(ANGL)=237.931 | | E(DIHE)=2242.380 E(IMPR)=78.170 E(VDW )=1537.260 E(ELEC)=-21970.885 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=18.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17291.586 grad(E)=0.676 E(BOND)=559.944 E(ANGL)=237.455 | | E(DIHE)=2242.484 E(IMPR)=78.354 E(VDW )=1537.514 E(ELEC)=-21970.798 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=18.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-17291.621 grad(E)=0.503 E(BOND)=560.008 E(ANGL)=237.554 | | E(DIHE)=2242.459 E(IMPR)=78.238 E(VDW )=1537.454 E(ELEC)=-21970.819 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=18.940 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17292.043 grad(E)=0.385 E(BOND)=559.799 E(ANGL)=237.135 | | E(DIHE)=2242.545 E(IMPR)=78.262 E(VDW )=1537.601 E(ELEC)=-21970.807 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=18.906 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17292.066 grad(E)=0.476 E(BOND)=559.763 E(ANGL)=237.026 | | E(DIHE)=2242.571 E(IMPR)=78.325 E(VDW )=1537.646 E(ELEC)=-21970.803 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=18.896 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17292.429 grad(E)=0.578 E(BOND)=559.903 E(ANGL)=237.035 | | E(DIHE)=2242.630 E(IMPR)=78.347 E(VDW )=1537.788 E(ELEC)=-21971.522 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=18.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17292.431 grad(E)=0.539 E(BOND)=559.888 E(ANGL)=237.031 | | E(DIHE)=2242.626 E(IMPR)=78.329 E(VDW )=1537.778 E(ELEC)=-21971.473 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=18.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17292.879 grad(E)=0.353 E(BOND)=560.303 E(ANGL)=237.460 | | E(DIHE)=2242.608 E(IMPR)=78.229 E(VDW )=1537.875 E(ELEC)=-21972.731 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=18.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17292.903 grad(E)=0.431 E(BOND)=560.455 E(ANGL)=237.606 | | E(DIHE)=2242.604 E(IMPR)=78.254 E(VDW )=1537.906 E(ELEC)=-21973.100 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=18.855 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17293.342 grad(E)=0.311 E(BOND)=560.530 E(ANGL)=237.805 | | E(DIHE)=2242.564 E(IMPR)=78.160 E(VDW )=1537.900 E(ELEC)=-21973.633 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=18.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-17293.479 grad(E)=0.442 E(BOND)=560.706 E(ANGL)=238.064 | | E(DIHE)=2242.528 E(IMPR)=78.162 E(VDW )=1537.901 E(ELEC)=-21974.139 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=18.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0004 ----------------------- | Etotal =-17293.714 grad(E)=0.859 E(BOND)=560.333 E(ANGL)=237.642 | | E(DIHE)=2242.583 E(IMPR)=78.458 E(VDW )=1537.861 E(ELEC)=-21973.986 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=18.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0002 ----------------------- | Etotal =-17293.840 grad(E)=0.515 E(BOND)=560.428 E(ANGL)=237.771 | | E(DIHE)=2242.561 E(IMPR)=78.214 E(VDW )=1537.873 E(ELEC)=-21974.044 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=18.901 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17294.229 grad(E)=0.420 E(BOND)=560.165 E(ANGL)=237.408 | | E(DIHE)=2242.599 E(IMPR)=78.211 E(VDW )=1537.882 E(ELEC)=-21973.952 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=18.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17294.232 grad(E)=0.452 E(BOND)=560.151 E(ANGL)=237.383 | | E(DIHE)=2242.602 E(IMPR)=78.228 E(VDW )=1537.883 E(ELEC)=-21973.945 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=18.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17294.634 grad(E)=0.356 E(BOND)=560.162 E(ANGL)=237.347 | | E(DIHE)=2242.584 E(IMPR)=78.298 E(VDW )=1537.906 E(ELEC)=-21974.442 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=19.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17294.688 grad(E)=0.487 E(BOND)=560.210 E(ANGL)=237.353 | | E(DIHE)=2242.577 E(IMPR)=78.418 E(VDW )=1537.920 E(ELEC)=-21974.702 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=19.039 | | 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17295.048 grad(E)=0.567 E(BOND)=560.484 E(ANGL)=237.619 | | E(DIHE)=2242.614 E(IMPR)=78.668 E(VDW )=1537.862 E(ELEC)=-21975.847 | | E(HARM)=0.000 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=19.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17295.065 grad(E)=0.461 E(BOND)=560.418 E(ANGL)=237.562 | | E(DIHE)=2242.607 E(IMPR)=78.577 E(VDW )=1537.871 E(ELEC)=-21975.648 | | E(HARM)=0.000 E(CDIH)=4.457 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17295.409 grad(E)=0.456 E(BOND)=560.413 E(ANGL)=237.625 | | E(DIHE)=2242.624 E(IMPR)=78.594 E(VDW )=1537.757 E(ELEC)=-21976.000 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=19.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17295.409 grad(E)=0.462 E(BOND)=560.414 E(ANGL)=237.626 | | E(DIHE)=2242.625 E(IMPR)=78.597 E(VDW )=1537.756 E(ELEC)=-21976.005 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=19.134 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17295.718 grad(E)=0.538 E(BOND)=560.071 E(ANGL)=237.425 | | E(DIHE)=2242.588 E(IMPR)=78.545 E(VDW )=1537.600 E(ELEC)=-21975.598 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=19.176 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17295.721 grad(E)=0.486 E(BOND)=560.096 E(ANGL)=237.440 | | E(DIHE)=2242.591 E(IMPR)=78.530 E(VDW )=1537.614 E(ELEC)=-21975.635 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=19.172 | | 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 | ------------------------------------------------------------------------------- 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 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.4)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.4)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.3)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.3)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.2)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.2)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 0.000000E+00 (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 5 ========== set-i-atoms 5 GLY HA2 set-j-atoms 6 GLU HN R= 3.356 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.116 E(NOE)= 0.675 ========== spectrum 1 restraint 11 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.724 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.174 E(NOE)= 1.519 ========== spectrum 1 restraint 46 ========== set-i-atoms 39 THR HB set-j-atoms 40 VAL HN R= 3.525 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.105 E(NOE)= 0.555 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.033 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.143 E(NOE)= 1.018 ========== spectrum 1 restraint 83 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.137 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.187 E(NOE)= 1.747 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.657 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.137 E(NOE)= 0.940 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.499 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.199 E(NOE)= 1.979 ========== spectrum 1 restraint 211 ========== set-i-atoms 53 ARG HB2 set-j-atoms 65 VAL HN R= 4.906 NOE= 0.00 (- 0.00/+ 4.76) Delta= -0.146 E(NOE)= 1.065 ========== spectrum 1 restraint 516 ========== set-i-atoms 8 GLN HN set-j-atoms 86 TYR HN R= 4.890 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.100 E(NOE)= 0.502 ========== spectrum 1 restraint 537 ========== set-i-atoms 16 GLU HN set-j-atoms 19 SER HN R= 4.911 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.121 E(NOE)= 0.738 ========== spectrum 1 restraint 562 ========== set-i-atoms 22 LEU HN set-j-atoms 62 PHE HA R= 5.045 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.105 E(NOE)= 0.551 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.395 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.165 E(NOE)= 1.363 ========== spectrum 1 restraint 663 ========== set-i-atoms 77 GLU HB1 set-j-atoms 78 ASP HN R= 3.637 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.117 E(NOE)= 0.682 ========== spectrum 1 restraint 673 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.105 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.155 E(NOE)= 1.195 NOEPRI: RMS diff. = 0.017, #(violat.> 0.1)= 14 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.1)= 14 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 14.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.172138E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.714 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.713993 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 8 N | 8 CA ) 1.402 1.458 -0.056 0.771 250.000 ( 42 C | 43 N ) 1.272 1.329 -0.057 0.804 250.000 ( 43 C | 44 N ) 1.271 1.329 -0.058 0.854 250.000 ( 96 CA | 96 CB ) 1.590 1.540 0.050 0.637 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186762E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 C | 6 N | 6 HN ) 112.806 119.249 -6.443 0.632 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.429 120.002 -5.573 0.473 50.000 ( 53 HH11| 53 NH1 | 53 HH12) 114.977 120.002 -5.025 0.385 50.000 ( 53 HH21| 53 NH2 | 53 HH22) 114.995 120.002 -5.006 0.382 50.000 ( 56 N | 56 CA | 56 C ) 102.782 111.140 -8.358 5.320 250.000 ( 57 HH11| 57 NH1 | 57 HH12) 114.801 120.002 -5.201 0.412 50.000 ( 57 HH21| 57 NH2 | 57 HH22) 114.987 120.002 -5.015 0.383 50.000 ( 62 N | 62 CA | 62 HA ) 113.098 108.051 5.047 0.388 50.000 ( 63 N | 63 CA | 63 C ) 104.633 111.140 -6.506 3.224 250.000 ( 88 HH11| 88 NH1 | 88 HH12) 114.544 120.002 -5.458 0.454 50.000 ( 89 C | 90 N | 90 HN ) 114.089 119.249 -5.160 0.406 50.000 ( 93 N | 93 CA | 93 C ) 106.028 111.140 -5.112 1.990 250.000 ( 101 N | 101 CA | 101 C ) 103.276 111.140 -7.864 4.709 250.000 ( 100 C | 101 N | 101 CA ) 127.025 121.654 5.371 2.197 250.000 ( 102 N | 102 CA | 102 C ) 104.779 111.140 -6.360 3.081 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 15 RMS deviation= 1.095 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09478 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 15.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 7 CA | 7 C | 8 N | 8 CA ) -172.641 180.000 -7.359 1.650 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 174.397 180.000 5.603 0.956 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 168.870 180.000 11.130 3.773 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -173.065 180.000 -6.935 1.465 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -172.315 180.000 -7.685 1.799 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 173.565 180.000 6.435 1.261 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -171.689 180.000 -8.311 2.104 100.000 0 ( 28 CA | 28 C | 29 N | 29 CA ) 173.320 180.000 6.680 1.359 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 174.215 180.000 5.785 1.019 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 172.815 180.000 7.185 1.572 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.220 180.000 -5.780 1.018 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 169.354 180.000 10.646 3.452 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -170.030 180.000 -9.970 3.028 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 172.480 180.000 7.520 1.723 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -173.514 180.000 -6.486 1.282 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -170.564 180.000 -9.436 2.712 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -172.996 180.000 -7.004 1.494 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) -173.019 180.000 -6.981 1.484 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.666 180.000 -5.334 0.867 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 171.711 180.000 8.289 2.093 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) 173.626 180.000 6.374 1.238 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -174.661 180.000 -5.339 0.868 100.000 0 ( 90 CA | 90 C | 91 N | 91 CA ) 174.461 180.000 5.539 0.935 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -173.857 180.000 -6.143 1.149 100.000 0 ( 101 CA | 101 C | 102 N | 102 CA ) 170.411 180.000 9.589 2.801 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 25 RMS deviation= 1.514 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.51379 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 25.0000 (real) X-PLOR> X-PLOR> if ($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 4827 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4827 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 178491 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3831.911 grad(E)=2.546 E(BOND)=52.595 E(ANGL)=197.023 | | E(DIHE)=448.518 E(IMPR)=78.530 E(VDW )=-458.445 E(ELEC)=-4173.775 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=19.172 | | 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 | ------------------------------------------------------------------------------- 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 4827 ASSFIL: file /u/volkman/at1g16640/9valid/9/refined_input/refined_2.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 4827 current= 0 HEAP: maximum use= 2329897 current use= 822672 X-PLOR: total CPU time= 903.5700 s X-PLOR: entry time at 09:05:26 28-Dec-04 X-PLOR: exit time at 09:20:30 28-Dec-04