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: 27-Dec-04 00:05:33 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_14.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_14.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_14.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_14.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/7e/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:26-Dec-04 23:41:46 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/7e/analyzed_input/analyzed_14.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 3233.27 COOR>REMARK E-NOE_restraints: 32.4903 COOR>REMARK E-CDIH_restraints: 1.59775 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.287343E-02 COOR>REMARK RMS-CDIH_restraints: 0.431273 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 1 3 18 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:26-Dec-04 23:57:34 created by user: COOR>ATOM 1 HA MET 1 2.266 -1.023 -1.530 1.00 0.00 COOR>ATOM 2 CB MET 1 1.246 0.680 -2.338 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 20:30:56 $ X-PLOR>!$RCSfile: waterrefine14.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 46.716000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.576000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 9.908000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -31.493000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 7.867000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -25.103000 X-PLOR>evaluate ($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= 1680(MAXA= 36000) NBOND= 1703(MAXB= 36000) NTHETA= 3065(MAXT= 36000) NGRP= 105(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= 2328(MAXA= 36000) NBOND= 2135(MAXB= 36000) NTHETA= 3281(MAXT= 36000) NGRP= 321(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= 1698(MAXA= 36000) NBOND= 1715(MAXB= 36000) NTHETA= 3071(MAXT= 36000) NGRP= 111(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= 2346(MAXA= 36000) NBOND= 2147(MAXB= 36000) NTHETA= 3287(MAXT= 36000) NGRP= 327(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= 1698(MAXA= 36000) NBOND= 1715(MAXB= 36000) NTHETA= 3071(MAXT= 36000) NGRP= 111(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= 2346(MAXA= 36000) NBOND= 2147(MAXB= 36000) NTHETA= 3287(MAXT= 36000) NGRP= 327(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= 1740(MAXA= 36000) NBOND= 1743(MAXB= 36000) NTHETA= 3085(MAXT= 36000) NGRP= 125(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= 2388(MAXA= 36000) NBOND= 2175(MAXB= 36000) NTHETA= 3301(MAXT= 36000) NGRP= 341(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= 1944(MAXA= 36000) NBOND= 1879(MAXB= 36000) NTHETA= 3153(MAXT= 36000) NGRP= 193(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= 2592(MAXA= 36000) NBOND= 2311(MAXB= 36000) NTHETA= 3369(MAXT= 36000) NGRP= 409(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1986(MAXA= 36000) NBOND= 1907(MAXB= 36000) NTHETA= 3167(MAXT= 36000) NGRP= 207(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2634(MAXA= 36000) NBOND= 2339(MAXB= 36000) NTHETA= 3383(MAXT= 36000) NGRP= 423(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1989(MAXA= 36000) NBOND= 1909(MAXB= 36000) NTHETA= 3168(MAXT= 36000) NGRP= 208(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= 2637(MAXA= 36000) NBOND= 2341(MAXB= 36000) NTHETA= 3384(MAXT= 36000) NGRP= 424(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= 2130(MAXA= 36000) NBOND= 2003(MAXB= 36000) NTHETA= 3215(MAXT= 36000) NGRP= 255(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= 2778(MAXA= 36000) NBOND= 2435(MAXB= 36000) NTHETA= 3431(MAXT= 36000) NGRP= 471(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= 2184(MAXA= 36000) NBOND= 2039(MAXB= 36000) NTHETA= 3233(MAXT= 36000) NGRP= 273(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= 2832(MAXA= 36000) NBOND= 2471(MAXB= 36000) NTHETA= 3449(MAXT= 36000) NGRP= 489(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= 2184(MAXA= 36000) NBOND= 2039(MAXB= 36000) NTHETA= 3233(MAXT= 36000) NGRP= 273(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= 2832(MAXA= 36000) NBOND= 2471(MAXB= 36000) NTHETA= 3449(MAXT= 36000) NGRP= 489(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= 2184(MAXA= 36000) NBOND= 2039(MAXB= 36000) NTHETA= 3233(MAXT= 36000) NGRP= 273(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= 2832(MAXA= 36000) NBOND= 2471(MAXB= 36000) NTHETA= 3449(MAXT= 36000) NGRP= 489(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= 2184(MAXA= 36000) NBOND= 2039(MAXB= 36000) NTHETA= 3233(MAXT= 36000) NGRP= 273(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= 2832(MAXA= 36000) NBOND= 2471(MAXB= 36000) NTHETA= 3449(MAXT= 36000) NGRP= 489(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= 2262(MAXA= 36000) NBOND= 2091(MAXB= 36000) NTHETA= 3259(MAXT= 36000) NGRP= 299(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= 2910(MAXA= 36000) NBOND= 2523(MAXB= 36000) NTHETA= 3475(MAXT= 36000) NGRP= 515(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= 2460(MAXA= 36000) NBOND= 2223(MAXB= 36000) NTHETA= 3325(MAXT= 36000) NGRP= 365(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= 3108(MAXA= 36000) NBOND= 2655(MAXB= 36000) NTHETA= 3541(MAXT= 36000) NGRP= 581(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= 2499(MAXA= 36000) NBOND= 2249(MAXB= 36000) NTHETA= 3338(MAXT= 36000) NGRP= 378(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= 3147(MAXA= 36000) NBOND= 2681(MAXB= 36000) NTHETA= 3554(MAXT= 36000) NGRP= 594(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= 2694(MAXA= 36000) NBOND= 2379(MAXB= 36000) NTHETA= 3403(MAXT= 36000) NGRP= 443(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= 3342(MAXA= 36000) NBOND= 2811(MAXB= 36000) NTHETA= 3619(MAXT= 36000) NGRP= 659(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= 2739(MAXA= 36000) NBOND= 2409(MAXB= 36000) NTHETA= 3418(MAXT= 36000) NGRP= 458(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= 3387(MAXA= 36000) NBOND= 2841(MAXB= 36000) NTHETA= 3634(MAXT= 36000) NGRP= 674(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= 2883(MAXA= 36000) NBOND= 2505(MAXB= 36000) NTHETA= 3466(MAXT= 36000) NGRP= 506(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= 3531(MAXA= 36000) NBOND= 2937(MAXB= 36000) NTHETA= 3682(MAXT= 36000) NGRP= 722(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= 2955(MAXA= 36000) NBOND= 2553(MAXB= 36000) NTHETA= 3490(MAXT= 36000) NGRP= 530(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= 3603(MAXA= 36000) NBOND= 2985(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 746(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= 3150(MAXA= 36000) NBOND= 2683(MAXB= 36000) NTHETA= 3555(MAXT= 36000) NGRP= 595(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= 3798(MAXA= 36000) NBOND= 3115(MAXB= 36000) NTHETA= 3771(MAXT= 36000) NGRP= 811(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= 3258(MAXA= 36000) NBOND= 2755(MAXB= 36000) NTHETA= 3591(MAXT= 36000) NGRP= 631(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3906(MAXA= 36000) NBOND= 3187(MAXB= 36000) NTHETA= 3807(MAXT= 36000) NGRP= 847(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= 3258(MAXA= 36000) NBOND= 2755(MAXB= 36000) NTHETA= 3591(MAXT= 36000) NGRP= 631(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3906(MAXA= 36000) NBOND= 3187(MAXB= 36000) NTHETA= 3807(MAXT= 36000) NGRP= 847(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= 3258(MAXA= 36000) NBOND= 2755(MAXB= 36000) NTHETA= 3591(MAXT= 36000) NGRP= 631(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3906(MAXA= 36000) NBOND= 3187(MAXB= 36000) NTHETA= 3807(MAXT= 36000) NGRP= 847(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= 3258(MAXA= 36000) NBOND= 2755(MAXB= 36000) NTHETA= 3591(MAXT= 36000) NGRP= 631(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3906(MAXA= 36000) NBOND= 3187(MAXB= 36000) NTHETA= 3807(MAXT= 36000) NGRP= 847(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= 3318(MAXA= 36000) NBOND= 2795(MAXB= 36000) NTHETA= 3611(MAXT= 36000) NGRP= 651(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= 3966(MAXA= 36000) NBOND= 3227(MAXB= 36000) NTHETA= 3827(MAXT= 36000) NGRP= 867(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= 3501(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 3672(MAXT= 36000) NGRP= 712(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= 4149(MAXA= 36000) NBOND= 3349(MAXB= 36000) NTHETA= 3888(MAXT= 36000) NGRP= 928(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= 3507(MAXA= 36000) NBOND= 2921(MAXB= 36000) NTHETA= 3674(MAXT= 36000) NGRP= 714(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= 4155(MAXA= 36000) NBOND= 3353(MAXB= 36000) NTHETA= 3890(MAXT= 36000) NGRP= 930(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= 3783(MAXA= 36000) NBOND= 3105(MAXB= 36000) NTHETA= 3766(MAXT= 36000) NGRP= 806(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= 4431(MAXA= 36000) NBOND= 3537(MAXB= 36000) NTHETA= 3982(MAXT= 36000) NGRP= 1022(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= 4080(MAXA= 36000) NBOND= 3303(MAXB= 36000) NTHETA= 3865(MAXT= 36000) NGRP= 905(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= 4728(MAXA= 36000) NBOND= 3735(MAXB= 36000) NTHETA= 4081(MAXT= 36000) NGRP= 1121(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= 4317(MAXA= 36000) NBOND= 3461(MAXB= 36000) NTHETA= 3944(MAXT= 36000) NGRP= 984(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= 4965(MAXA= 36000) NBOND= 3893(MAXB= 36000) NTHETA= 4160(MAXT= 36000) NGRP= 1200(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= 4464(MAXA= 36000) NBOND= 3559(MAXB= 36000) NTHETA= 3993(MAXT= 36000) NGRP= 1033(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= 5112(MAXA= 36000) NBOND= 3991(MAXB= 36000) NTHETA= 4209(MAXT= 36000) NGRP= 1249(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= 4464(MAXA= 36000) NBOND= 3559(MAXB= 36000) NTHETA= 3993(MAXT= 36000) NGRP= 1033(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= 5112(MAXA= 36000) NBOND= 3991(MAXB= 36000) NTHETA= 4209(MAXT= 36000) NGRP= 1249(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= 4476(MAXA= 36000) NBOND= 3567(MAXB= 36000) NTHETA= 3997(MAXT= 36000) NGRP= 1037(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= 5124(MAXA= 36000) NBOND= 3999(MAXB= 36000) NTHETA= 4213(MAXT= 36000) NGRP= 1253(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= 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= 4494(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 1043(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= 5142(MAXA= 36000) NBOND= 4011(MAXB= 36000) NTHETA= 4219(MAXT= 36000) NGRP= 1259(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= 4494(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 1043(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= 5142(MAXA= 36000) NBOND= 4011(MAXB= 36000) NTHETA= 4219(MAXT= 36000) NGRP= 1259(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= 4509(MAXA= 36000) NBOND= 3589(MAXB= 36000) NTHETA= 4008(MAXT= 36000) NGRP= 1048(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= 5157(MAXA= 36000) NBOND= 4021(MAXB= 36000) NTHETA= 4224(MAXT= 36000) NGRP= 1264(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= 4629(MAXA= 36000) NBOND= 3669(MAXB= 36000) NTHETA= 4048(MAXT= 36000) NGRP= 1088(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= 5277(MAXA= 36000) NBOND= 4101(MAXB= 36000) NTHETA= 4264(MAXT= 36000) NGRP= 1304(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= 4641(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 1092(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= 5289(MAXA= 36000) NBOND= 4109(MAXB= 36000) NTHETA= 4268(MAXT= 36000) NGRP= 1308(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= 4641(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 1092(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= 5289(MAXA= 36000) NBOND= 4109(MAXB= 36000) NTHETA= 4268(MAXT= 36000) NGRP= 1308(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= 4761(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 4092(MAXT= 36000) NGRP= 1132(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= 5409(MAXA= 36000) NBOND= 4189(MAXB= 36000) NTHETA= 4308(MAXT= 36000) NGRP= 1348(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= 4815(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4110(MAXT= 36000) NGRP= 1150(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= 5463(MAXA= 36000) NBOND= 4225(MAXB= 36000) NTHETA= 4326(MAXT= 36000) NGRP= 1366(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= 4815(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4110(MAXT= 36000) NGRP= 1150(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= 5463(MAXA= 36000) NBOND= 4225(MAXB= 36000) NTHETA= 4326(MAXT= 36000) NGRP= 1366(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= 4821(MAXA= 36000) NBOND= 3797(MAXB= 36000) NTHETA= 4112(MAXT= 36000) NGRP= 1152(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= 5469(MAXA= 36000) NBOND= 4229(MAXB= 36000) NTHETA= 4328(MAXT= 36000) NGRP= 1368(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) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. 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) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4824 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/7e/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 15 and name HB# ) (resid 17 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 65 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 93 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 93 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 10 and name HG1 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 43 and name HG ) (resid 93 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 8.100 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.280 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 65 and name HG1# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 65 and name HG2# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.220 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 33 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 44 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 41 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 67 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 74 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 56 and name HN ) (resid 57 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 10 and name HG2 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.970 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 60 and name HD# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 41 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 50 and name HN ) (resid 50 and name HD1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.700 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.110 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.500 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 6.090 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.220 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.900 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.940 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.710 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.600 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.500 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.830 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.690 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.970 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.450 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.950 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.140 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.640 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 7.040 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.280 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.770 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 36 and name HB# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.150 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.360 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.690 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.990 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.570 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 42 and name HN ) (resid 50 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.580 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.290 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 7.020 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.590 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.970 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 7.100 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.460 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 8.060 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.900 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.200 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 5.070 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 52 and name HG# ) (resid 67 and name HE3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.320 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.930 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.560 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 55 and name HB# ) (resid 57 and name HN ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.520 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 56 and name HN ) (resid 56 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.940 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.530 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 7.110 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 7.440 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 5.470 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.870 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.520 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 10.160 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.380 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 71 and name HG# ) (resid 76 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 71 and name HG# ) (resid 76 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.480 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 9.140 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 71 and name HG# ) (resid 77 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.880 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.140 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.250 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 7.060 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.180 SELRPN: 3 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 1 atoms have been selected out of 4824 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4824 SELRPN: 2 atoms have been selected out of 4824 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/7e/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -9 18 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 33 PRO PSI 137.0 161.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PHI -149.0 -97.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PSI 132.0 160.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 35 PRO PSI 131.0 155.0 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -103 33 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 36 PHE PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -3 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 28 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4824 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3147 atoms have been selected out of 4824 SELRPN: 3147 atoms have been selected out of 4824 SELRPN: 3147 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4824 SELRPN: 1677 atoms have been selected out of 4824 SELRPN: 1677 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9441 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12544 exclusions, 4287 interactions(1-4) and 8257 GB exclusions NBONDS: found 469886 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8190.490 grad(E)=17.095 E(BOND)=233.624 E(ANGL)=337.002 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1093.836 E(ELEC)=-10615.833 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-8277.503 grad(E)=16.040 E(BOND)=238.880 E(ANGL)=344.776 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1085.269 E(ELEC)=-10707.309 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-8383.824 grad(E)=15.747 E(BOND)=312.855 E(ANGL)=451.348 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1061.813 E(ELEC)=-10970.721 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-8524.646 grad(E)=15.019 E(BOND)=418.519 E(ANGL)=386.100 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1044.025 E(ELEC)=-11134.170 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-8586.731 grad(E)=15.225 E(BOND)=618.888 E(ANGL)=345.089 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1024.259 E(ELEC)=-11335.848 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-8783.360 grad(E)=14.979 E(BOND)=654.763 E(ANGL)=347.217 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1027.245 E(ELEC)=-11573.465 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-8912.537 grad(E)=16.155 E(BOND)=919.382 E(ANGL)=365.786 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1045.737 E(ELEC)=-12004.323 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-9238.189 grad(E)=17.956 E(BOND)=814.492 E(ANGL)=416.897 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1092.785 E(ELEC)=-12323.244 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-9238.239 grad(E)=17.881 E(BOND)=814.302 E(ANGL)=414.080 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1091.907 E(ELEC)=-12319.408 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-9588.663 grad(E)=16.644 E(BOND)=794.888 E(ANGL)=407.537 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1136.129 E(ELEC)=-12688.099 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-9589.174 grad(E)=16.504 E(BOND)=791.157 E(ANGL)=400.174 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1133.592 E(ELEC)=-12674.977 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-9734.115 grad(E)=15.557 E(BOND)=566.985 E(ANGL)=382.132 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1124.278 E(ELEC)=-12568.391 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-9741.116 grad(E)=15.065 E(BOND)=595.337 E(ANGL)=364.517 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1125.522 E(ELEC)=-12587.373 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-9805.441 grad(E)=14.713 E(BOND)=515.400 E(ANGL)=348.535 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1123.188 E(ELEC)=-12553.445 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-9821.283 grad(E)=14.961 E(BOND)=469.851 E(ANGL)=352.629 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1121.699 E(ELEC)=-12526.343 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-9872.871 grad(E)=15.161 E(BOND)=408.335 E(ANGL)=420.048 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1109.337 E(ELEC)=-12571.472 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-9875.960 grad(E)=14.890 E(BOND)=417.695 E(ANGL)=396.800 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1111.481 E(ELEC)=-12562.816 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-9952.254 grad(E)=14.790 E(BOND)=378.518 E(ANGL)=393.753 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1105.681 E(ELEC)=-12591.086 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470019 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10034.090 grad(E)=15.463 E(BOND)=372.387 E(ANGL)=394.537 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1099.783 E(ELEC)=-12661.678 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-10225.826 grad(E)=15.646 E(BOND)=472.807 E(ANGL)=372.826 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1074.051 E(ELEC)=-12906.390 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10235.046 grad(E)=16.161 E(BOND)=518.890 E(ANGL)=387.928 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1070.812 E(ELEC)=-12973.557 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-10309.705 grad(E)=15.905 E(BOND)=853.699 E(ANGL)=388.024 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1041.721 E(ELEC)=-13354.028 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-10360.361 grad(E)=14.790 E(BOND)=686.319 E(ANGL)=351.062 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1049.622 E(ELEC)=-13208.245 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-10399.475 grad(E)=14.645 E(BOND)=623.179 E(ANGL)=349.429 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1046.591 E(ELEC)=-13179.554 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-10422.423 grad(E)=14.961 E(BOND)=551.950 E(ANGL)=358.054 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1042.397 E(ELEC)=-13135.705 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-10474.880 grad(E)=14.890 E(BOND)=467.834 E(ANGL)=384.296 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1043.210 E(ELEC)=-13131.101 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-10476.295 grad(E)=14.757 E(BOND)=476.843 E(ANGL)=374.678 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1042.984 E(ELEC)=-13131.681 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10531.377 grad(E)=14.682 E(BOND)=432.946 E(ANGL)=382.035 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1049.424 E(ELEC)=-13156.663 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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= 0.0013 ----------------------- | Etotal =-10594.073 grad(E)=15.295 E(BOND)=379.020 E(ANGL)=419.784 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1073.339 E(ELEC)=-13227.097 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-10711.595 grad(E)=15.282 E(BOND)=490.840 E(ANGL)=371.162 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1111.050 E(ELEC)=-13445.527 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-10712.476 grad(E)=15.159 E(BOND)=476.989 E(ANGL)=370.244 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1107.216 E(ELEC)=-13427.806 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-10781.524 grad(E)=15.001 E(BOND)=569.469 E(ANGL)=368.987 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1121.936 E(ELEC)=-13602.797 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-10785.551 grad(E)=14.769 E(BOND)=541.911 E(ANGL)=362.003 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1118.537 E(ELEC)=-13568.882 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-10823.302 grad(E)=14.680 E(BOND)=582.309 E(ANGL)=359.950 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1127.195 E(ELEC)=-13653.638 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-10823.746 grad(E)=14.737 E(BOND)=589.038 E(ANGL)=361.942 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1128.334 E(ELEC)=-13663.941 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-10877.917 grad(E)=14.656 E(BOND)=537.908 E(ANGL)=359.601 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1136.301 E(ELEC)=-13672.607 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470609 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0008 ----------------------- | Etotal =-10909.259 grad(E)=15.053 E(BOND)=491.129 E(ANGL)=373.395 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1150.433 E(ELEC)=-13685.097 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-10947.992 grad(E)=15.548 E(BOND)=465.902 E(ANGL)=411.357 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1162.857 E(ELEC)=-13748.989 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-10964.556 grad(E)=14.869 E(BOND)=463.909 E(ANGL)=380.038 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1157.442 E(ELEC)=-13726.824 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-11032.294 grad(E)=14.682 E(BOND)=445.621 E(ANGL)=379.160 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1158.156 E(ELEC)=-13776.112 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 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 4824 X-PLOR> vector do (refx=x) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refy=y) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refz=z) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1898 atoms have been selected out of 4824 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4824 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4824 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4824 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4824 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4824 SELRPN: 0 atoms have been selected out of 4824 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14472 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12544 exclusions, 4287 interactions(1-4) and 8257 GB exclusions NBONDS: found 470709 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 =-11032.294 grad(E)=14.682 E(BOND)=445.621 E(ANGL)=379.160 | | E(DIHE)=710.965 E(IMPR)=15.828 E(VDW )=1158.156 E(ELEC)=-13776.112 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(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 =-11049.322 grad(E)=14.399 E(BOND)=435.582 E(ANGL)=377.454 | | E(DIHE)=710.914 E(IMPR)=13.401 E(VDW )=1155.921 E(ELEC)=-13776.593 | | E(HARM)=0.001 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=32.415 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11069.188 grad(E)=13.949 E(BOND)=421.988 E(ANGL)=375.102 | | E(DIHE)=710.842 E(IMPR)=13.470 E(VDW )=1152.800 E(ELEC)=-13777.268 | | E(HARM)=0.003 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=32.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-11294.823 grad(E)=7.927 E(BOND)=284.589 E(ANGL)=344.711 | | E(DIHE)=709.738 E(IMPR)=14.708 E(VDW )=1106.652 E(ELEC)=-13787.659 | | E(HARM)=0.343 E(CDIH)=1.382 E(NCS )=0.000 E(NOE )=30.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-11369.310 grad(E)=7.258 E(BOND)=282.220 E(ANGL)=325.370 | | E(DIHE)=708.645 E(IMPR)=16.293 E(VDW )=1064.284 E(ELEC)=-13797.942 | | E(HARM)=1.229 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=29.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-11506.105 grad(E)=5.456 E(BOND)=271.275 E(ANGL)=297.163 | | E(DIHE)=707.553 E(IMPR)=18.876 E(VDW )=1003.935 E(ELEC)=-13834.623 | | E(HARM)=1.972 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=25.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-11624.897 grad(E)=7.698 E(BOND)=365.020 E(ANGL)=262.619 | | E(DIHE)=705.307 E(IMPR)=26.115 E(VDW )=898.786 E(ELEC)=-13911.733 | | E(HARM)=5.479 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=19.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-11808.775 grad(E)=7.839 E(BOND)=444.543 E(ANGL)=209.812 | | E(DIHE)=702.478 E(IMPR)=89.015 E(VDW )=780.666 E(ELEC)=-14070.429 | | E(HARM)=16.296 E(CDIH)=7.402 E(NCS )=0.000 E(NOE )=11.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-11813.374 grad(E)=6.441 E(BOND)=406.005 E(ANGL)=209.465 | | E(DIHE)=702.919 E(IMPR)=82.853 E(VDW )=796.744 E(ELEC)=-14044.297 | | E(HARM)=13.899 E(CDIH)=6.451 E(NCS )=0.000 E(NOE )=12.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-11948.080 grad(E)=6.079 E(BOND)=397.387 E(ANGL)=211.109 | | E(DIHE)=700.116 E(IMPR)=87.895 E(VDW )=732.233 E(ELEC)=-14115.651 | | E(HARM)=24.527 E(CDIH)=5.851 E(NCS )=0.000 E(NOE )=8.454 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11948.938 grad(E)=5.648 E(BOND)=389.496 E(ANGL)=209.738 | | E(DIHE)=700.311 E(IMPR)=87.403 E(VDW )=736.402 E(ELEC)=-14110.437 | | E(HARM)=23.585 E(CDIH)=5.857 E(NCS )=0.000 E(NOE )=8.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-12056.040 grad(E)=5.019 E(BOND)=341.740 E(ANGL)=203.800 | | E(DIHE)=698.109 E(IMPR)=86.120 E(VDW )=703.800 E(ELEC)=-14131.809 | | E(HARM)=32.160 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=6.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-12059.642 grad(E)=5.749 E(BOND)=345.686 E(ANGL)=205.738 | | E(DIHE)=697.667 E(IMPR)=86.459 E(VDW )=697.377 E(ELEC)=-14136.422 | | E(HARM)=34.401 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=6.492 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-12143.146 grad(E)=6.051 E(BOND)=314.077 E(ANGL)=214.752 | | E(DIHE)=695.217 E(IMPR)=90.040 E(VDW )=663.688 E(ELEC)=-14176.428 | | E(HARM)=47.698 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=5.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-12148.673 grad(E)=4.702 E(BOND)=302.279 E(ANGL)=210.370 | | E(DIHE)=695.678 E(IMPR)=88.925 E(VDW )=669.917 E(ELEC)=-14168.515 | | E(HARM)=44.749 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=5.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-12224.436 grad(E)=3.258 E(BOND)=273.045 E(ANGL)=216.485 | | E(DIHE)=694.129 E(IMPR)=90.895 E(VDW )=648.002 E(ELEC)=-14210.478 | | E(HARM)=56.125 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=4.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-12230.350 grad(E)=4.100 E(BOND)=278.211 E(ANGL)=222.538 | | E(DIHE)=693.614 E(IMPR)=92.205 E(VDW )=640.689 E(ELEC)=-14225.864 | | E(HARM)=60.886 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=4.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12301.693 grad(E)=3.313 E(BOND)=266.005 E(ANGL)=222.472 | | E(DIHE)=692.173 E(IMPR)=98.908 E(VDW )=619.987 E(ELEC)=-14284.038 | | E(HARM)=75.766 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=4.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-12303.472 grad(E)=3.846 E(BOND)=271.861 E(ANGL)=224.622 | | E(DIHE)=691.938 E(IMPR)=100.414 E(VDW )=616.542 E(ELEC)=-14294.763 | | E(HARM)=78.834 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=4.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-12367.128 grad(E)=3.901 E(BOND)=299.477 E(ANGL)=224.324 | | E(DIHE)=690.769 E(IMPR)=103.114 E(VDW )=598.486 E(ELEC)=-14389.407 | | E(HARM)=97.658 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=4.651 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12367.138 grad(E)=3.852 E(BOND)=298.523 E(ANGL)=224.189 | | E(DIHE)=690.782 E(IMPR)=103.064 E(VDW )=598.691 E(ELEC)=-14388.202 | | E(HARM)=97.395 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=4.649 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-12425.319 grad(E)=3.745 E(BOND)=336.012 E(ANGL)=217.183 | | E(DIHE)=689.912 E(IMPR)=104.953 E(VDW )=592.511 E(ELEC)=-14488.102 | | E(HARM)=113.133 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=5.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12425.725 grad(E)=3.446 E(BOND)=329.542 E(ANGL)=216.783 | | E(DIHE)=689.970 E(IMPR)=104.743 E(VDW )=592.884 E(ELEC)=-14480.380 | | E(HARM)=111.797 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=5.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-12479.057 grad(E)=3.164 E(BOND)=340.844 E(ANGL)=208.884 | | E(DIHE)=688.800 E(IMPR)=103.822 E(VDW )=589.499 E(ELEC)=-14545.701 | | E(HARM)=125.909 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=5.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-12479.913 grad(E)=3.586 E(BOND)=347.640 E(ANGL)=208.862 | | E(DIHE)=688.639 E(IMPR)=103.784 E(VDW )=589.160 E(ELEC)=-14555.127 | | E(HARM)=128.129 E(CDIH)=2.896 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12541.821 grad(E)=3.232 E(BOND)=339.453 E(ANGL)=203.105 | | E(DIHE)=688.113 E(IMPR)=103.526 E(VDW )=590.702 E(ELEC)=-14623.229 | | E(HARM)=147.051 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=6.929 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-12543.111 grad(E)=3.715 E(BOND)=344.261 E(ANGL)=204.135 | | E(DIHE)=688.047 E(IMPR)=103.609 E(VDW )=591.182 E(ELEC)=-14634.638 | | E(HARM)=150.548 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=7.093 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-12605.034 grad(E)=3.712 E(BOND)=325.248 E(ANGL)=201.602 | | E(DIHE)=687.639 E(IMPR)=101.929 E(VDW )=593.134 E(ELEC)=-14698.094 | | E(HARM)=173.421 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=7.914 | | E(COUP)=0.000 E(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 =-12605.061 grad(E)=3.636 E(BOND)=324.714 E(ANGL)=201.393 | | E(DIHE)=687.645 E(IMPR)=101.945 E(VDW )=593.061 E(ELEC)=-14696.788 | | E(HARM)=172.905 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=7.893 | | 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 470702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-12645.996 grad(E)=4.240 E(BOND)=313.307 E(ANGL)=209.448 | | E(DIHE)=686.328 E(IMPR)=97.157 E(VDW )=593.379 E(ELEC)=-14751.681 | | E(HARM)=195.502 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=8.518 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-12650.277 grad(E)=3.128 E(BOND)=305.623 E(ANGL)=205.016 | | E(DIHE)=686.616 E(IMPR)=98.091 E(VDW )=593.011 E(ELEC)=-14738.728 | | E(HARM)=189.798 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=8.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-12690.912 grad(E)=2.545 E(BOND)=286.606 E(ANGL)=206.243 | | E(DIHE)=685.680 E(IMPR)=97.561 E(VDW )=597.071 E(ELEC)=-14778.377 | | E(HARM)=203.994 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=8.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-12692.784 grad(E)=3.109 E(BOND)=288.519 E(ANGL)=207.825 | | E(DIHE)=685.444 E(IMPR)=97.507 E(VDW )=598.310 E(ELEC)=-14788.948 | | E(HARM)=208.022 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=8.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-12736.445 grad(E)=3.037 E(BOND)=284.922 E(ANGL)=210.944 | | E(DIHE)=684.233 E(IMPR)=95.022 E(VDW )=604.832 E(ELEC)=-14857.045 | | E(HARM)=229.362 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=8.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12736.530 grad(E)=3.174 E(BOND)=286.127 E(ANGL)=211.489 | | E(DIHE)=684.183 E(IMPR)=94.931 E(VDW )=605.173 E(ELEC)=-14860.185 | | E(HARM)=230.405 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=8.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-12780.725 grad(E)=3.087 E(BOND)=304.171 E(ANGL)=217.573 | | E(DIHE)=682.276 E(IMPR)=93.166 E(VDW )=608.921 E(ELEC)=-14951.324 | | E(HARM)=253.248 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=9.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12780.727 grad(E)=3.110 E(BOND)=304.537 E(ANGL)=217.683 | | E(DIHE)=682.262 E(IMPR)=93.157 E(VDW )=608.956 E(ELEC)=-14951.999 | | E(HARM)=253.428 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=9.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-12819.265 grad(E)=3.087 E(BOND)=334.111 E(ANGL)=225.411 | | E(DIHE)=680.786 E(IMPR)=91.211 E(VDW )=613.174 E(ELEC)=-15051.145 | | E(HARM)=275.758 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=9.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-12819.585 grad(E)=2.821 E(BOND)=329.022 E(ANGL)=224.149 | | E(DIHE)=680.902 E(IMPR)=91.332 E(VDW )=612.745 E(ELEC)=-15042.854 | | E(HARM)=273.782 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=9.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12852.027 grad(E)=2.817 E(BOND)=337.233 E(ANGL)=228.657 | | E(DIHE)=679.955 E(IMPR)=90.380 E(VDW )=616.517 E(ELEC)=-15108.900 | | E(HARM)=292.552 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=9.846 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14472 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13144.578 grad(E)=2.878 E(BOND)=337.233 E(ANGL)=228.657 | | E(DIHE)=679.955 E(IMPR)=90.380 E(VDW )=616.517 E(ELEC)=-15108.900 | | E(HARM)=0.000 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=9.846 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13153.189 grad(E)=2.159 E(BOND)=329.474 E(ANGL)=227.377 | | E(DIHE)=679.900 E(IMPR)=90.604 E(VDW )=616.440 E(ELEC)=-15108.210 | | E(HARM)=0.006 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=9.772 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13162.543 grad(E)=2.098 E(BOND)=320.634 E(ANGL)=225.138 | | E(DIHE)=679.763 E(IMPR)=91.199 E(VDW )=616.274 E(ELEC)=-15106.417 | | E(HARM)=0.075 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=9.587 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13177.379 grad(E)=1.566 E(BOND)=306.719 E(ANGL)=221.133 | | E(DIHE)=679.728 E(IMPR)=91.623 E(VDW )=616.192 E(ELEC)=-15103.452 | | E(HARM)=0.175 E(CDIH)=1.197 E(NCS )=0.000 E(NOE )=9.307 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13183.926 grad(E)=2.343 E(BOND)=298.586 E(ANGL)=218.239 | | E(DIHE)=679.707 E(IMPR)=92.222 E(VDW )=616.197 E(ELEC)=-15099.802 | | E(HARM)=0.428 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=8.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13207.572 grad(E)=2.196 E(BOND)=281.963 E(ANGL)=213.393 | | E(DIHE)=679.916 E(IMPR)=94.274 E(VDW )=615.165 E(ELEC)=-15104.033 | | E(HARM)=1.298 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=8.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13207.845 grad(E)=2.445 E(BOND)=281.778 E(ANGL)=213.407 | | E(DIHE)=679.949 E(IMPR)=94.553 E(VDW )=615.073 E(ELEC)=-15104.540 | | E(HARM)=1.446 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=8.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13236.286 grad(E)=2.080 E(BOND)=280.387 E(ANGL)=217.369 | | E(DIHE)=679.581 E(IMPR)=97.005 E(VDW )=612.349 E(ELEC)=-15135.987 | | E(HARM)=3.359 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=7.750 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13237.328 grad(E)=2.494 E(BOND)=283.583 E(ANGL)=219.836 | | E(DIHE)=679.512 E(IMPR)=97.658 E(VDW )=611.829 E(ELEC)=-15143.275 | | E(HARM)=3.955 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=7.646 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-13261.886 grad(E)=2.899 E(BOND)=308.013 E(ANGL)=229.441 | | E(DIHE)=678.741 E(IMPR)=100.616 E(VDW )=611.700 E(ELEC)=-15207.457 | | E(HARM)=8.089 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=7.107 | | 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-13262.583 grad(E)=2.464 E(BOND)=301.409 E(ANGL)=227.371 | | E(DIHE)=678.848 E(IMPR)=100.150 E(VDW )=611.644 E(ELEC)=-15198.310 | | E(HARM)=7.385 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=7.164 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13289.648 grad(E)=2.401 E(BOND)=320.223 E(ANGL)=232.757 | | E(DIHE)=678.080 E(IMPR)=103.277 E(VDW )=615.848 E(ELEC)=-15260.331 | | E(HARM)=12.053 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=6.800 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13289.920 grad(E)=2.652 E(BOND)=324.402 E(ANGL)=233.794 | | E(DIHE)=677.995 E(IMPR)=103.647 E(VDW )=616.369 E(ELEC)=-15267.221 | | E(HARM)=12.662 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=6.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13320.778 grad(E)=2.392 E(BOND)=341.354 E(ANGL)=242.621 | | E(DIHE)=676.671 E(IMPR)=105.928 E(VDW )=621.938 E(ELEC)=-15336.993 | | E(HARM)=19.813 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=6.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13321.290 grad(E)=2.715 E(BOND)=346.876 E(ANGL)=244.588 | | E(DIHE)=676.477 E(IMPR)=106.286 E(VDW )=622.860 E(ELEC)=-15347.275 | | E(HARM)=21.038 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=6.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13356.702 grad(E)=2.568 E(BOND)=349.977 E(ANGL)=257.228 | | E(DIHE)=674.868 E(IMPR)=108.249 E(VDW )=629.656 E(ELEC)=-15416.042 | | E(HARM)=31.928 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=5.700 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-13357.293 grad(E)=2.915 E(BOND)=353.607 E(ANGL)=260.008 | | E(DIHE)=674.637 E(IMPR)=108.575 E(VDW )=630.796 E(ELEC)=-15426.209 | | E(HARM)=33.777 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=5.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13397.782 grad(E)=2.627 E(BOND)=336.028 E(ANGL)=270.922 | | E(DIHE)=673.316 E(IMPR)=109.329 E(VDW )=639.139 E(ELEC)=-15483.567 | | E(HARM)=49.579 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=5.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13398.415 grad(E)=2.970 E(BOND)=337.029 E(ANGL)=273.523 | | E(DIHE)=673.135 E(IMPR)=109.482 E(VDW )=640.497 E(ELEC)=-15491.777 | | E(HARM)=52.134 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=5.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13431.161 grad(E)=3.419 E(BOND)=319.313 E(ANGL)=286.665 | | E(DIHE)=671.053 E(IMPR)=110.237 E(VDW )=649.395 E(ELEC)=-15550.446 | | E(HARM)=75.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=5.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-13432.576 grad(E)=2.799 E(BOND)=317.006 E(ANGL)=283.405 | | E(DIHE)=671.394 E(IMPR)=110.065 E(VDW )=647.689 E(ELEC)=-15540.434 | | E(HARM)=70.767 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=5.090 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13467.524 grad(E)=2.497 E(BOND)=301.223 E(ANGL)=283.499 | | E(DIHE)=669.809 E(IMPR)=108.833 E(VDW )=657.089 E(ELEC)=-15584.065 | | E(HARM)=89.265 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=5.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-13468.346 grad(E)=2.901 E(BOND)=302.399 E(ANGL)=284.369 | | E(DIHE)=669.536 E(IMPR)=108.655 E(VDW )=658.930 E(ELEC)=-15591.961 | | E(HARM)=92.879 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=5.147 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13505.773 grad(E)=2.777 E(BOND)=299.859 E(ANGL)=275.492 | | E(DIHE)=668.117 E(IMPR)=106.337 E(VDW )=674.050 E(ELEC)=-15654.169 | | E(HARM)=117.380 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=5.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13505.856 grad(E)=2.909 E(BOND)=300.976 E(ANGL)=275.393 | | E(DIHE)=668.052 E(IMPR)=106.241 E(VDW )=674.851 E(ELEC)=-15657.279 | | E(HARM)=118.695 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=5.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13543.098 grad(E)=2.717 E(BOND)=315.713 E(ANGL)=265.308 | | E(DIHE)=666.875 E(IMPR)=103.828 E(VDW )=689.016 E(ELEC)=-15739.333 | | E(HARM)=146.937 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=5.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13543.100 grad(E)=2.701 E(BOND)=315.470 E(ANGL)=265.322 | | E(DIHE)=666.882 E(IMPR)=103.840 E(VDW )=688.926 E(ELEC)=-15738.841 | | E(HARM)=146.756 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=5.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13567.195 grad(E)=2.989 E(BOND)=344.396 E(ANGL)=259.359 | | E(DIHE)=666.129 E(IMPR)=101.581 E(VDW )=698.383 E(ELEC)=-15817.278 | | E(HARM)=171.812 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=6.699 | | 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= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-13568.795 grad(E)=2.333 E(BOND)=333.752 E(ANGL)=259.479 | | E(DIHE)=666.266 E(IMPR)=101.970 E(VDW )=696.378 E(ELEC)=-15801.537 | | E(HARM)=166.567 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=6.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13588.489 grad(E)=2.038 E(BOND)=347.924 E(ANGL)=254.870 | | E(DIHE)=665.806 E(IMPR)=100.921 E(VDW )=700.306 E(ELEC)=-15847.894 | | E(HARM)=180.649 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=6.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13588.507 grad(E)=2.099 E(BOND)=348.829 E(ANGL)=254.814 | | E(DIHE)=665.793 E(IMPR)=100.893 E(VDW )=700.438 E(ELEC)=-15849.348 | | E(HARM)=181.106 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=7.005 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13607.448 grad(E)=1.918 E(BOND)=347.289 E(ANGL)=252.551 | | E(DIHE)=665.038 E(IMPR)=99.514 E(VDW )=703.833 E(ELEC)=-15876.652 | | E(HARM)=191.680 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=7.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13608.249 grad(E)=2.329 E(BOND)=349.853 E(ANGL)=252.679 | | E(DIHE)=664.851 E(IMPR)=99.209 E(VDW )=704.764 E(ELEC)=-15883.560 | | E(HARM)=194.468 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=7.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13632.329 grad(E)=1.841 E(BOND)=332.948 E(ANGL)=251.878 | | E(DIHE)=663.872 E(IMPR)=98.075 E(VDW )=710.444 E(ELEC)=-15906.832 | | E(HARM)=206.918 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=7.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13633.537 grad(E)=2.243 E(BOND)=331.711 E(ANGL)=253.053 | | E(DIHE)=663.612 E(IMPR)=97.850 E(VDW )=712.182 E(ELEC)=-15913.364 | | E(HARM)=210.612 E(CDIH)=2.647 E(NCS )=0.000 E(NOE )=8.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-13647.715 grad(E)=2.711 E(BOND)=320.409 E(ANGL)=259.885 | | E(DIHE)=662.472 E(IMPR)=97.672 E(VDW )=719.684 E(ELEC)=-15943.409 | | E(HARM)=224.592 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=8.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0002 ----------------------- | Etotal =-13650.274 grad(E)=1.872 E(BOND)=318.697 E(ANGL)=256.845 | | E(DIHE)=662.778 E(IMPR)=97.633 E(VDW )=717.444 E(ELEC)=-15934.944 | | E(HARM)=220.493 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=8.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13665.659 grad(E)=1.587 E(BOND)=314.831 E(ANGL)=257.245 | | E(DIHE)=662.015 E(IMPR)=98.008 E(VDW )=718.242 E(ELEC)=-15952.298 | | E(HARM)=226.212 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=8.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-13667.901 grad(E)=2.182 E(BOND)=317.216 E(ANGL)=258.550 | | E(DIHE)=661.609 E(IMPR)=98.299 E(VDW )=718.822 E(ELEC)=-15961.943 | | E(HARM)=229.567 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=8.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13687.676 grad(E)=1.859 E(BOND)=323.186 E(ANGL)=261.705 | | E(DIHE)=660.287 E(IMPR)=99.553 E(VDW )=717.748 E(ELEC)=-15998.260 | | E(HARM)=237.972 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=8.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4824 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4824 atoms have been selected out of 4824 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1898 atoms have been selected out of 4824 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94308 -9.64751 -7.29031 velocity [A/ps] : 0.00925 -0.01536 -0.00846 ang. mom. [amu A/ps] :-117077.18990 23001.13841 -59729.46435 kin. ener. [Kcal/mol] : 0.11334 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94308 -9.64751 -7.29031 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)=-12499.485 E(kin)=1426.162 temperature=99.182 | | Etotal =-13925.648 grad(E)=1.981 E(BOND)=323.186 E(ANGL)=261.705 | | E(DIHE)=660.287 E(IMPR)=99.553 E(VDW )=717.748 E(ELEC)=-15998.260 | | E(HARM)=0.000 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=8.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11151.469 E(kin)=1267.709 temperature=88.162 | | Etotal =-12419.178 grad(E)=16.227 E(BOND)=785.785 E(ANGL)=581.973 | | E(DIHE)=658.035 E(IMPR)=129.548 E(VDW )=695.134 E(ELEC)=-15760.121 | | E(HARM)=474.381 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=12.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11664.443 E(kin)=1220.137 temperature=84.854 | | Etotal =-12884.581 grad(E)=13.484 E(BOND)=612.484 E(ANGL)=486.339 | | E(DIHE)=658.960 E(IMPR)=117.272 E(VDW )=755.528 E(ELEC)=-15888.110 | | E(HARM)=359.254 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=10.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=425.444 E(kin)=143.496 temperature=9.979 | | Etotal =349.345 grad(E)=2.297 E(BOND)=78.711 E(ANGL)=71.472 | | E(DIHE)=1.106 E(IMPR)=8.561 E(VDW )=41.530 E(ELEC)=102.082 | | E(HARM)=163.361 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=1.508 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11353.551 E(kin)=1441.804 temperature=100.269 | | Etotal =-12795.354 grad(E)=15.511 E(BOND)=625.146 E(ANGL)=568.632 | | E(DIHE)=658.299 E(IMPR)=132.387 E(VDW )=807.251 E(ELEC)=-16027.024 | | E(HARM)=423.019 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=11.770 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11215.104 E(kin)=1477.861 temperature=102.777 | | Etotal =-12692.965 grad(E)=14.734 E(BOND)=652.768 E(ANGL)=542.402 | | E(DIHE)=657.822 E(IMPR)=137.507 E(VDW )=735.739 E(ELEC)=-15904.683 | | E(HARM)=469.121 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=12.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.351 E(kin)=101.569 temperature=7.064 | | Etotal =125.392 grad(E)=1.474 E(BOND)=77.169 E(ANGL)=53.069 | | E(DIHE)=1.675 E(IMPR)=5.250 E(VDW )=32.577 E(ELEC)=86.831 | | E(HARM)=29.161 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=1.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11439.774 E(kin)=1348.999 temperature=93.815 | | Etotal =-12788.773 grad(E)=14.109 E(BOND)=632.626 E(ANGL)=514.371 | | E(DIHE)=658.391 E(IMPR)=127.389 E(VDW )=745.633 E(ELEC)=-15896.396 | | E(HARM)=414.188 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=11.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=378.568 E(kin)=179.050 temperature=12.452 | | Etotal =279.395 grad(E)=2.028 E(BOND)=80.504 E(ANGL)=68.906 | | E(DIHE)=1.529 E(IMPR)=12.361 E(VDW )=38.612 E(ELEC)=95.125 | | E(HARM)=129.562 E(CDIH)=0.943 E(NCS )=0.000 E(NOE )=1.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11363.649 E(kin)=1498.926 temperature=104.242 | | Etotal =-12862.576 grad(E)=13.658 E(BOND)=625.476 E(ANGL)=484.366 | | E(DIHE)=659.911 E(IMPR)=125.970 E(VDW )=681.748 E(ELEC)=-15888.273 | | E(HARM)=433.762 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=12.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11358.418 E(kin)=1441.193 temperature=100.227 | | Etotal =-12799.611 grad(E)=14.316 E(BOND)=637.287 E(ANGL)=516.374 | | E(DIHE)=658.944 E(IMPR)=129.427 E(VDW )=758.112 E(ELEC)=-15943.325 | | E(HARM)=428.904 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=11.370 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.501 E(kin)=80.713 temperature=5.613 | | Etotal =77.732 grad(E)=1.220 E(BOND)=59.553 E(ANGL)=34.096 | | E(DIHE)=1.036 E(IMPR)=4.554 E(VDW )=41.748 E(ELEC)=43.127 | | E(HARM)=8.579 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=0.972 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11412.655 E(kin)=1379.731 temperature=95.952 | | Etotal =-12792.385 grad(E)=14.178 E(BOND)=634.180 E(ANGL)=515.038 | | E(DIHE)=658.575 E(IMPR)=128.069 E(VDW )=749.793 E(ELEC)=-15912.039 | | E(HARM)=419.093 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=11.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=311.582 E(kin)=159.477 temperature=11.091 | | Etotal =232.554 grad(E)=1.802 E(BOND)=74.213 E(ANGL)=59.613 | | E(DIHE)=1.409 E(IMPR)=10.473 E(VDW )=40.119 E(ELEC)=84.510 | | E(HARM)=106.130 E(CDIH)=1.007 E(NCS )=0.000 E(NOE )=1.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11396.597 E(kin)=1371.190 temperature=95.358 | | Etotal =-12767.787 grad(E)=14.899 E(BOND)=667.223 E(ANGL)=536.986 | | E(DIHE)=659.621 E(IMPR)=123.063 E(VDW )=754.558 E(ELEC)=-15958.647 | | E(HARM)=435.544 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=9.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11397.323 E(kin)=1441.820 temperature=100.270 | | Etotal =-12839.143 grad(E)=14.254 E(BOND)=621.503 E(ANGL)=507.680 | | E(DIHE)=659.621 E(IMPR)=127.082 E(VDW )=727.896 E(ELEC)=-15936.145 | | E(HARM)=437.286 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=12.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.638 E(kin)=58.447 temperature=4.065 | | Etotal =54.634 grad(E)=0.659 E(BOND)=52.329 E(ANGL)=23.085 | | E(DIHE)=0.939 E(IMPR)=1.892 E(VDW )=34.334 E(ELEC)=47.207 | | E(HARM)=11.156 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=1.258 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11408.822 E(kin)=1395.253 temperature=97.032 | | Etotal =-12804.075 grad(E)=14.197 E(BOND)=631.011 E(ANGL)=513.199 | | E(DIHE)=658.837 E(IMPR)=127.822 E(VDW )=744.319 E(ELEC)=-15918.066 | | E(HARM)=423.641 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=11.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=270.006 E(kin)=143.707 temperature=9.994 | | Etotal =204.248 grad(E)=1.596 E(BOND)=69.609 E(ANGL)=52.997 | | E(DIHE)=1.383 E(IMPR)=9.129 E(VDW )=39.897 E(ELEC)=77.605 | | E(HARM)=92.417 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=1.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94524 -9.65071 -7.28748 velocity [A/ps] : -0.00943 -0.01738 -0.03793 ang. mom. [amu A/ps] : -19955.29973 39438.20529 52005.39119 kin. ener. [Kcal/mol] : 0.52741 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: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1898 atoms have been selected out of 4824 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94524 -9.65071 -7.28748 velocity [A/ps] : 0.03515 0.00135 0.02298 ang. mom. [amu A/ps] : 36132.04455 67683.10775 31724.25066 kin. ener. [Kcal/mol] : 0.50895 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94524 -9.65071 -7.28748 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)=-10338.837 E(kin)=2864.493 temperature=199.209 | | Etotal =-13203.330 grad(E)=14.620 E(BOND)=667.223 E(ANGL)=536.986 | | E(DIHE)=659.621 E(IMPR)=123.063 E(VDW )=754.558 E(ELEC)=-15958.647 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=9.748 | | 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 472477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8460.242 E(kin)=2694.808 temperature=187.409 | | Etotal =-11155.050 grad(E)=23.918 E(BOND)=1265.651 E(ANGL)=906.585 | | E(DIHE)=656.450 E(IMPR)=147.364 E(VDW )=660.462 E(ELEC)=-15666.076 | | E(HARM)=855.323 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=13.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9199.365 E(kin)=2569.504 temperature=178.694 | | Etotal =-11768.868 grad(E)=21.479 E(BOND)=1052.180 E(ANGL)=796.104 | | E(DIHE)=656.661 E(IMPR)=133.520 E(VDW )=766.829 E(ELEC)=-15865.768 | | E(HARM)=672.029 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=14.302 | | 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)=595.914 E(kin)=172.781 temperature=12.016 | | Etotal =494.557 grad(E)=1.846 E(BOND)=108.173 E(ANGL)=84.767 | | E(DIHE)=1.799 E(IMPR)=7.813 E(VDW )=68.812 E(ELEC)=132.043 | | E(HARM)=294.950 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=2.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8533.161 E(kin)=2855.053 temperature=198.553 | | Etotal =-11388.214 grad(E)=23.888 E(BOND)=1146.651 E(ANGL)=920.211 | | E(DIHE)=655.980 E(IMPR)=149.286 E(VDW )=855.682 E(ELEC)=-15887.978 | | E(HARM)=751.927 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=13.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8480.210 E(kin)=2893.395 temperature=201.219 | | Etotal =-11373.605 grad(E)=22.962 E(BOND)=1148.780 E(ANGL)=880.575 | | E(DIHE)=655.988 E(IMPR)=151.980 E(VDW )=754.092 E(ELEC)=-15769.686 | | E(HARM)=784.550 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=14.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.919 E(kin)=99.819 temperature=6.942 | | Etotal =102.173 grad(E)=1.109 E(BOND)=75.702 E(ANGL)=57.865 | | E(DIHE)=2.632 E(IMPR)=4.553 E(VDW )=49.666 E(ELEC)=68.794 | | E(HARM)=23.540 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=1.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8839.788 E(kin)=2731.449 temperature=189.957 | | Etotal =-11571.237 grad(E)=22.221 E(BOND)=1100.480 E(ANGL)=838.339 | | E(DIHE)=656.324 E(IMPR)=142.750 E(VDW )=760.460 E(ELEC)=-15817.727 | | E(HARM)=728.290 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=14.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=554.402 E(kin)=214.790 temperature=14.937 | | Etotal =408.131 grad(E)=1.694 E(BOND)=105.114 E(ANGL)=83.969 | | E(DIHE)=2.280 E(IMPR)=11.228 E(VDW )=60.344 E(ELEC)=115.724 | | E(HARM)=216.656 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=2.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8505.430 E(kin)=2836.765 temperature=197.281 | | Etotal =-11342.196 grad(E)=22.917 E(BOND)=1154.086 E(ANGL)=873.215 | | E(DIHE)=661.258 E(IMPR)=134.965 E(VDW )=731.533 E(ELEC)=-15713.942 | | E(HARM)=793.324 E(CDIH)=8.451 E(NCS )=0.000 E(NOE )=14.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8544.382 E(kin)=2869.805 temperature=199.579 | | Etotal =-11414.187 grad(E)=22.807 E(BOND)=1134.378 E(ANGL)=874.091 | | E(DIHE)=658.209 E(IMPR)=140.432 E(VDW )=793.589 E(ELEC)=-15784.247 | | E(HARM)=749.207 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=13.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.562 E(kin)=75.110 temperature=5.223 | | Etotal =75.974 grad(E)=0.786 E(BOND)=61.225 E(ANGL)=44.664 | | E(DIHE)=0.924 E(IMPR)=3.638 E(VDW )=38.710 E(ELEC)=44.497 | | E(HARM)=20.395 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=2.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8741.319 E(kin)=2777.568 temperature=193.164 | | Etotal =-11518.887 grad(E)=22.416 E(BOND)=1111.779 E(ANGL)=850.256 | | E(DIHE)=656.953 E(IMPR)=141.977 E(VDW )=771.503 E(ELEC)=-15806.567 | | E(HARM)=735.262 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=14.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=473.689 E(kin)=192.070 temperature=13.357 | | Etotal =344.169 grad(E)=1.481 E(BOND)=94.185 E(ANGL)=75.163 | | E(DIHE)=2.130 E(IMPR)=9.469 E(VDW )=56.312 E(ELEC)=99.182 | | E(HARM)=177.565 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=2.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8554.029 E(kin)=2968.421 temperature=206.437 | | Etotal =-11522.451 grad(E)=21.698 E(BOND)=1077.791 E(ANGL)=812.522 | | E(DIHE)=667.441 E(IMPR)=121.208 E(VDW )=792.915 E(ELEC)=-15735.250 | | E(HARM)=725.328 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=10.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8516.800 E(kin)=2887.121 temperature=200.783 | | Etotal =-11403.921 grad(E)=22.850 E(BOND)=1133.181 E(ANGL)=866.351 | | E(DIHE)=665.962 E(IMPR)=131.092 E(VDW )=755.784 E(ELEC)=-15735.658 | | E(HARM)=759.566 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=14.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.799 E(kin)=62.726 temperature=4.362 | | Etotal =63.870 grad(E)=0.638 E(BOND)=62.487 E(ANGL)=33.550 | | E(DIHE)=2.481 E(IMPR)=3.101 E(VDW )=32.552 E(ELEC)=48.701 | | E(HARM)=24.317 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=2.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8685.189 E(kin)=2804.956 temperature=195.069 | | Etotal =-11490.145 grad(E)=22.525 E(BOND)=1117.130 E(ANGL)=854.280 | | E(DIHE)=659.205 E(IMPR)=139.256 E(VDW )=767.573 E(ELEC)=-15788.840 | | E(HARM)=741.338 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=14.369 | | 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 200 steps ----------------------- | E(kin)+E(total)=421.673 E(kin)=175.790 temperature=12.225 | | Etotal =303.871 grad(E)=1.335 E(BOND)=87.836 E(ANGL)=67.580 | | E(DIHE)=4.490 E(IMPR)=9.584 E(VDW )=51.860 E(ELEC)=94.411 | | E(HARM)=154.614 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=2.230 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94463 -9.64768 -7.28810 velocity [A/ps] : 0.01731 -0.04522 -0.02065 ang. mom. [amu A/ps] : 44854.21091-215131.24415 -82961.96775 kin. ener. [Kcal/mol] : 0.79868 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: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1898 atoms have been selected out of 4824 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94463 -9.64768 -7.28810 velocity [A/ps] : -0.01943 0.01558 -0.01309 ang. mom. [amu A/ps] : 54648.69768-188589.11482 145803.08707 kin. ener. [Kcal/mol] : 0.22821 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94463 -9.64768 -7.28810 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)=-7794.392 E(kin)=4453.387 temperature=309.708 | | Etotal =-12247.779 grad(E)=21.290 E(BOND)=1077.791 E(ANGL)=812.522 | | E(DIHE)=667.441 E(IMPR)=121.208 E(VDW )=792.915 E(ELEC)=-15735.250 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=10.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5493.636 E(kin)=4134.287 temperature=287.516 | | Etotal =-9627.923 grad(E)=29.203 E(BOND)=1710.123 E(ANGL)=1235.829 | | E(DIHE)=671.783 E(IMPR)=153.343 E(VDW )=689.071 E(ELEC)=-15325.568 | | E(HARM)=1205.732 E(CDIH)=8.028 E(NCS )=0.000 E(NOE )=23.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6472.128 E(kin)=3934.194 temperature=273.601 | | Etotal =-10406.322 grad(E)=27.050 E(BOND)=1484.735 E(ANGL)=1111.051 | | E(DIHE)=669.453 E(IMPR)=137.397 E(VDW )=770.640 E(ELEC)=-15542.759 | | E(HARM)=936.790 E(CDIH)=6.900 E(NCS )=0.000 E(NOE )=19.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=767.199 E(kin)=201.268 temperature=13.997 | | Etotal =681.004 grad(E)=1.725 E(BOND)=123.407 E(ANGL)=100.317 | | E(DIHE)=3.187 E(IMPR)=7.906 E(VDW )=64.951 E(ELEC)=167.038 | | E(HARM)=402.550 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=3.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5588.642 E(kin)=4392.785 temperature=305.493 | | Etotal =-9981.427 grad(E)=29.033 E(BOND)=1592.862 E(ANGL)=1231.774 | | E(DIHE)=668.620 E(IMPR)=154.434 E(VDW )=836.760 E(ELEC)=-15562.512 | | E(HARM)=1061.803 E(CDIH)=12.241 E(NCS )=0.000 E(NOE )=22.592 | | 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)=-5517.102 E(kin)=4336.385 temperature=301.571 | | Etotal =-9853.487 grad(E)=28.705 E(BOND)=1626.670 E(ANGL)=1231.085 | | E(DIHE)=668.523 E(IMPR)=158.278 E(VDW )=763.742 E(ELEC)=-15441.587 | | E(HARM)=1112.796 E(CDIH)=7.860 E(NCS )=0.000 E(NOE )=19.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.388 E(kin)=83.769 temperature=5.826 | | Etotal =92.974 grad(E)=0.647 E(BOND)=83.693 E(ANGL)=52.606 | | E(DIHE)=2.987 E(IMPR)=2.493 E(VDW )=48.242 E(ELEC)=83.953 | | E(HARM)=25.736 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=4.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5994.615 E(kin)=4135.290 temperature=287.586 | | Etotal =-10129.904 grad(E)=27.877 E(BOND)=1555.703 E(ANGL)=1171.068 | | E(DIHE)=668.988 E(IMPR)=147.838 E(VDW )=767.191 E(ELEC)=-15492.173 | | E(HARM)=1024.793 E(CDIH)=7.380 E(NCS )=0.000 E(NOE )=19.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=723.250 E(kin)=253.382 temperature=17.621 | | Etotal =559.117 grad(E)=1.543 E(BOND)=127.095 E(ANGL)=100.087 | | E(DIHE)=3.123 E(IMPR)=11.974 E(VDW )=57.313 E(ELEC)=141.541 | | E(HARM)=298.494 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=4.031 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5620.059 E(kin)=4304.155 temperature=299.330 | | Etotal =-9924.214 grad(E)=28.306 E(BOND)=1553.501 E(ANGL)=1212.098 | | E(DIHE)=664.077 E(IMPR)=151.828 E(VDW )=787.786 E(ELEC)=-15423.988 | | E(HARM)=1109.382 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=16.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5659.122 E(kin)=4315.997 temperature=300.153 | | Etotal =-9975.120 grad(E)=28.426 E(BOND)=1594.626 E(ANGL)=1206.299 | | E(DIHE)=667.003 E(IMPR)=145.160 E(VDW )=800.398 E(ELEC)=-15491.780 | | E(HARM)=1075.836 E(CDIH)=8.109 E(NCS )=0.000 E(NOE )=19.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.726 E(kin)=72.294 temperature=5.028 | | Etotal =71.176 grad(E)=0.542 E(BOND)=66.074 E(ANGL)=38.748 | | E(DIHE)=2.777 E(IMPR)=6.218 E(VDW )=14.952 E(ELEC)=43.945 | | E(HARM)=29.890 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=3.544 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5882.784 E(kin)=4195.526 temperature=291.775 | | Etotal =-10078.309 grad(E)=28.060 E(BOND)=1568.677 E(ANGL)=1182.812 | | E(DIHE)=668.326 E(IMPR)=146.945 E(VDW )=778.260 E(ELEC)=-15492.042 | | E(HARM)=1041.807 E(CDIH)=7.623 E(NCS )=0.000 E(NOE )=19.282 | | 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 150 steps ----------------------- | E(kin)+E(total)=611.496 E(kin)=227.597 temperature=15.828 | | Etotal =464.134 grad(E)=1.324 E(BOND)=112.075 E(ANGL)=86.340 | | E(DIHE)=3.155 E(IMPR)=10.491 E(VDW )=50.094 E(ELEC)=118.320 | | E(HARM)=245.512 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=3.876 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5652.587 E(kin)=4399.612 temperature=305.968 | | Etotal =-10052.199 grad(E)=27.641 E(BOND)=1544.658 E(ANGL)=1138.240 | | E(DIHE)=675.522 E(IMPR)=160.691 E(VDW )=797.424 E(ELEC)=-15442.343 | | E(HARM)=1053.223 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=15.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5605.577 E(kin)=4321.203 temperature=300.515 | | Etotal =-9926.780 grad(E)=28.508 E(BOND)=1602.304 E(ANGL)=1206.373 | | E(DIHE)=667.534 E(IMPR)=153.018 E(VDW )=749.955 E(ELEC)=-15420.082 | | E(HARM)=1090.515 E(CDIH)=7.436 E(NCS )=0.000 E(NOE )=16.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.714 E(kin)=55.282 temperature=3.845 | | Etotal =61.993 grad(E)=0.511 E(BOND)=62.637 E(ANGL)=32.693 | | E(DIHE)=3.204 E(IMPR)=4.865 E(VDW )=32.087 E(ELEC)=45.643 | | E(HARM)=35.073 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=1.785 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5813.482 E(kin)=4226.945 temperature=293.960 | | Etotal =-10040.427 grad(E)=28.172 E(BOND)=1577.084 E(ANGL)=1188.702 | | E(DIHE)=668.128 E(IMPR)=148.463 E(VDW )=771.184 E(ELEC)=-15474.052 | | E(HARM)=1053.984 E(CDIH)=7.576 E(NCS )=0.000 E(NOE )=18.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=543.134 E(kin)=206.339 temperature=14.350 | | Etotal =408.450 grad(E)=1.190 E(BOND)=103.022 E(ANGL)=77.216 | | E(DIHE)=3.186 E(IMPR)=9.766 E(VDW )=47.851 E(ELEC)=109.506 | | E(HARM)=214.381 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=3.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.93807 -9.65116 -7.28579 velocity [A/ps] : 0.03562 0.01083 0.01537 ang. mom. [amu A/ps] :-151280.68360 58518.02714 -37256.32142 kin. ener. [Kcal/mol] : 0.46752 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: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1898 atoms have been selected out of 4824 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.93807 -9.65116 -7.28579 velocity [A/ps] : 0.01330 0.01518 0.03386 ang. mom. [amu A/ps] : 176878.88982 -49312.04681 15800.87895 kin. ener. [Kcal/mol] : 0.44790 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.93807 -9.65116 -7.28579 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)=-5400.057 E(kin)=5705.366 temperature=396.776 | | Etotal =-11105.422 grad(E)=27.145 E(BOND)=1544.658 E(ANGL)=1138.240 | | E(DIHE)=675.522 E(IMPR)=160.691 E(VDW )=797.424 E(ELEC)=-15442.343 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=15.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2466.890 E(kin)=5629.596 temperature=391.507 | | Etotal =-8096.486 grad(E)=34.284 E(BOND)=2210.075 E(ANGL)=1534.660 | | E(DIHE)=664.909 E(IMPR)=173.116 E(VDW )=609.521 E(ELEC)=-14887.677 | | E(HARM)=1557.034 E(CDIH)=9.185 E(NCS )=0.000 E(NOE )=32.692 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3731.297 E(kin)=5272.162 temperature=366.649 | | Etotal =-9003.459 grad(E)=32.393 E(BOND)=1950.512 E(ANGL)=1443.428 | | E(DIHE)=670.225 E(IMPR)=156.211 E(VDW )=752.248 E(ELEC)=-15202.184 | | E(HARM)=1196.786 E(CDIH)=9.548 E(NCS )=0.000 E(NOE )=19.767 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=966.468 E(kin)=221.661 temperature=15.415 | | Etotal =861.061 grad(E)=1.805 E(BOND)=152.236 E(ANGL)=116.791 | | E(DIHE)=2.921 E(IMPR)=9.738 E(VDW )=90.672 E(ELEC)=202.338 | | E(HARM)=529.519 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=6.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2553.825 E(kin)=5691.776 temperature=395.831 | | Etotal =-8245.601 grad(E)=35.241 E(BOND)=2163.418 E(ANGL)=1699.766 | | E(DIHE)=659.436 E(IMPR)=188.862 E(VDW )=809.139 E(ELEC)=-15154.066 | | E(HARM)=1360.478 E(CDIH)=9.636 E(NCS )=0.000 E(NOE )=17.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2476.165 E(kin)=5770.208 temperature=401.285 | | Etotal =-8246.373 grad(E)=34.340 E(BOND)=2142.032 E(ANGL)=1583.932 | | E(DIHE)=667.352 E(IMPR)=175.132 E(VDW )=684.739 E(ELEC)=-14949.037 | | E(HARM)=1416.084 E(CDIH)=9.544 E(NCS )=0.000 E(NOE )=23.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.498 E(kin)=85.885 temperature=5.973 | | Etotal =96.244 grad(E)=0.795 E(BOND)=58.670 E(ANGL)=69.783 | | E(DIHE)=2.949 E(IMPR)=6.983 E(VDW )=66.680 E(ELEC)=104.393 | | E(HARM)=40.457 E(CDIH)=2.091 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3103.731 E(kin)=5521.185 temperature=383.967 | | Etotal =-8624.916 grad(E)=33.367 E(BOND)=2046.272 E(ANGL)=1513.680 | | E(DIHE)=668.788 E(IMPR)=165.671 E(VDW )=718.493 E(ELEC)=-15075.610 | | E(HARM)=1306.435 E(CDIH)=9.546 E(NCS )=0.000 E(NOE )=21.808 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=928.151 E(kin)=300.445 temperature=20.894 | | Etotal =720.166 grad(E)=1.701 E(BOND)=149.930 E(ANGL)=119.123 | | E(DIHE)=3.268 E(IMPR)=12.700 E(VDW )=86.447 E(ELEC)=204.793 | | E(HARM)=391.199 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=5.876 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2634.182 E(kin)=5713.935 temperature=397.372 | | Etotal =-8348.117 grad(E)=34.506 E(BOND)=2117.888 E(ANGL)=1577.768 | | E(DIHE)=670.219 E(IMPR)=161.693 E(VDW )=745.306 E(ELEC)=-15039.730 | | E(HARM)=1383.751 E(CDIH)=10.679 E(NCS )=0.000 E(NOE )=24.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2615.597 E(kin)=5764.043 temperature=400.857 | | Etotal =-8379.640 grad(E)=34.099 E(BOND)=2119.242 E(ANGL)=1579.541 | | E(DIHE)=661.929 E(IMPR)=173.284 E(VDW )=765.986 E(ELEC)=-15080.383 | | E(HARM)=1369.164 E(CDIH)=9.411 E(NCS )=0.000 E(NOE )=22.186 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.525 E(kin)=74.214 temperature=5.161 | | Etotal =74.271 grad(E)=0.716 E(BOND)=55.170 E(ANGL)=60.792 | | E(DIHE)=4.922 E(IMPR)=6.405 E(VDW )=23.341 E(ELEC)=34.084 | | E(HARM)=13.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=1.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2941.020 E(kin)=5602.138 temperature=389.597 | | Etotal =-8543.158 grad(E)=33.611 E(BOND)=2070.595 E(ANGL)=1535.634 | | E(DIHE)=666.502 E(IMPR)=168.209 E(VDW )=734.324 E(ELEC)=-15077.201 | | E(HARM)=1327.345 E(CDIH)=9.501 E(NCS )=0.000 E(NOE )=21.934 | | 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 150 steps ----------------------- | E(kin)+E(total)=792.124 E(kin)=274.082 temperature=19.061 | | Etotal =600.805 grad(E)=1.490 E(BOND)=131.087 E(ANGL)=107.963 | | E(DIHE)=5.065 E(IMPR)=11.579 E(VDW )=75.266 E(ELEC)=168.382 | | E(HARM)=320.866 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=4.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2768.021 E(kin)=5864.106 temperature=407.815 | | Etotal =-8632.127 grad(E)=33.183 E(BOND)=2032.562 E(ANGL)=1473.987 | | E(DIHE)=697.465 E(IMPR)=149.272 E(VDW )=719.946 E(ELEC)=-15094.771 | | E(HARM)=1356.378 E(CDIH)=8.876 E(NCS )=0.000 E(NOE )=24.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2705.525 E(kin)=5776.892 temperature=401.750 | | Etotal =-8482.417 grad(E)=34.021 E(BOND)=2118.462 E(ANGL)=1547.948 | | E(DIHE)=681.196 E(IMPR)=161.499 E(VDW )=741.104 E(ELEC)=-15128.491 | | E(HARM)=1364.039 E(CDIH)=10.415 E(NCS )=0.000 E(NOE )=21.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.190 E(kin)=52.556 temperature=3.655 | | Etotal =62.566 grad(E)=0.546 E(BOND)=52.269 E(ANGL)=53.553 | | E(DIHE)=7.057 E(IMPR)=4.989 E(VDW )=20.155 E(ELEC)=44.093 | | E(HARM)=14.712 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=1.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2882.146 E(kin)=5645.827 temperature=392.635 | | Etotal =-8527.972 grad(E)=33.713 E(BOND)=2082.562 E(ANGL)=1538.712 | | E(DIHE)=670.176 E(IMPR)=166.531 E(VDW )=736.019 E(ELEC)=-15090.024 | | E(HARM)=1336.518 E(CDIH)=9.730 E(NCS )=0.000 E(NOE )=21.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=693.773 E(kin)=250.514 temperature=17.422 | | Etotal =521.915 grad(E)=1.331 E(BOND)=118.324 E(ANGL)=97.403 | | E(DIHE)=8.496 E(IMPR)=10.734 E(VDW )=66.022 E(ELEC)=149.143 | | E(HARM)=278.429 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=4.382 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94444 -9.64752 -7.29096 velocity [A/ps] : -0.04211 0.02871 0.01523 ang. mom. [amu A/ps] : 211395.48232 241242.95336-103867.10459 kin. ener. [Kcal/mol] : 0.81556 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: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1898 atoms have been selected out of 4824 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94444 -9.64752 -7.29096 velocity [A/ps] : -0.02942 0.00551 0.01612 ang. mom. [amu A/ps] : 227057.75534-123615.60281 -42987.25636 kin. ener. [Kcal/mol] : 0.33313 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94444 -9.64752 -7.29096 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)=-2812.973 E(kin)=7175.532 temperature=499.018 | | Etotal =-9988.505 grad(E)=32.681 E(BOND)=2032.562 E(ANGL)=1473.987 | | E(DIHE)=697.465 E(IMPR)=149.272 E(VDW )=719.946 E(ELEC)=-15094.771 | | E(HARM)=0.000 E(CDIH)=8.876 E(NCS )=0.000 E(NOE )=24.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=409.997 E(kin)=6998.839 temperature=486.730 | | Etotal =-6588.842 grad(E)=39.157 E(BOND)=2751.850 E(ANGL)=1997.133 | | E(DIHE)=678.142 E(IMPR)=212.657 E(VDW )=542.316 E(ELEC)=-14675.970 | | E(HARM)=1865.027 E(CDIH)=7.921 E(NCS )=0.000 E(NOE )=32.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1008.986 E(kin)=6658.521 temperature=463.063 | | Etotal =-7667.508 grad(E)=36.782 E(BOND)=2428.448 E(ANGL)=1803.152 | | E(DIHE)=688.032 E(IMPR)=167.003 E(VDW )=655.446 E(ELEC)=-14860.952 | | E(HARM)=1416.501 E(CDIH)=9.875 E(NCS )=0.000 E(NOE )=24.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1086.966 E(kin)=240.546 temperature=16.729 | | Etotal =985.532 grad(E)=1.592 E(BOND)=169.164 E(ANGL)=138.546 | | E(DIHE)=5.752 E(IMPR)=19.129 E(VDW )=80.396 E(ELEC)=168.189 | | E(HARM)=636.114 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=4.409 | | 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 473959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=315.916 E(kin)=7113.532 temperature=494.706 | | Etotal =-6797.616 grad(E)=39.670 E(BOND)=2720.198 E(ANGL)=1987.729 | | E(DIHE)=683.560 E(IMPR)=188.443 E(VDW )=731.216 E(ELEC)=-14838.879 | | E(HARM)=1689.019 E(CDIH)=8.407 E(NCS )=0.000 E(NOE )=32.690 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=388.040 E(kin)=7209.995 temperature=501.414 | | Etotal =-6821.955 grad(E)=38.751 E(BOND)=2651.449 E(ANGL)=1953.576 | | E(DIHE)=681.298 E(IMPR)=195.992 E(VDW )=640.648 E(ELEC)=-14690.505 | | E(HARM)=1705.739 E(CDIH)=9.708 E(NCS )=0.000 E(NOE )=30.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.428 E(kin)=80.934 temperature=5.628 | | Etotal =94.512 grad(E)=0.615 E(BOND)=54.312 E(ANGL)=66.526 | | E(DIHE)=1.817 E(IMPR)=11.081 E(VDW )=51.735 E(ELEC)=59.545 | | E(HARM)=56.081 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=2.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-310.473 E(kin)=6934.258 temperature=482.238 | | Etotal =-7244.732 grad(E)=37.766 E(BOND)=2539.948 E(ANGL)=1878.364 | | E(DIHE)=684.665 E(IMPR)=181.498 E(VDW )=648.047 E(ELEC)=-14775.729 | | E(HARM)=1561.120 E(CDIH)=9.791 E(NCS )=0.000 E(NOE )=27.564 | | 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 100 steps ----------------------- | E(kin)+E(total)=1039.154 E(kin)=328.994 temperature=22.880 | | Etotal =817.828 grad(E)=1.558 E(BOND)=167.975 E(ANGL)=132.163 | | E(DIHE)=5.434 E(IMPR)=21.318 E(VDW )=68.006 E(ELEC)=152.249 | | E(HARM)=474.139 E(CDIH)=2.515 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 474044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=286.079 E(kin)=7261.932 temperature=505.026 | | Etotal =-6975.853 grad(E)=38.472 E(BOND)=2532.418 E(ANGL)=1943.647 | | E(DIHE)=690.232 E(IMPR)=190.206 E(VDW )=662.437 E(ELEC)=-14672.412 | | E(HARM)=1640.717 E(CDIH)=14.245 E(NCS )=0.000 E(NOE )=22.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=299.947 E(kin)=7195.889 temperature=500.433 | | Etotal =-6895.943 grad(E)=38.645 E(BOND)=2624.504 E(ANGL)=1948.940 | | E(DIHE)=679.677 E(IMPR)=183.609 E(VDW )=731.103 E(ELEC)=-14766.284 | | E(HARM)=1667.794 E(CDIH)=10.893 E(NCS )=0.000 E(NOE )=23.821 | | 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)=17.021 E(kin)=69.740 temperature=4.850 | | Etotal =71.430 grad(E)=0.577 E(BOND)=52.259 E(ANGL)=59.025 | | E(DIHE)=6.271 E(IMPR)=6.034 E(VDW )=38.141 E(ELEC)=42.935 | | E(HARM)=12.403 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=2.430 | | E(COUP)=0.000 E(CARB)=0.000 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)=-107.000 E(kin)=7021.469 temperature=488.303 | | Etotal =-7128.469 grad(E)=38.059 E(BOND)=2568.133 E(ANGL)=1901.889 | | E(DIHE)=683.002 E(IMPR)=182.202 E(VDW )=675.732 E(ELEC)=-14772.580 | | E(HARM)=1596.678 E(CDIH)=10.159 E(NCS )=0.000 E(NOE )=26.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=895.987 E(kin)=298.313 temperature=20.746 | | Etotal =688.934 grad(E)=1.378 E(BOND)=145.978 E(ANGL)=117.953 | | E(DIHE)=6.191 E(IMPR)=17.779 E(VDW )=71.422 E(ELEC)=126.836 | | E(HARM)=390.451 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=4.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=293.049 E(kin)=7435.659 temperature=517.108 | | Etotal =-7142.610 grad(E)=37.451 E(BOND)=2535.602 E(ANGL)=1837.848 | | E(DIHE)=683.034 E(IMPR)=179.224 E(VDW )=688.834 E(ELEC)=-14677.126 | | E(HARM)=1579.102 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=24.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=269.377 E(kin)=7192.431 temperature=500.193 | | Etotal =-6923.054 grad(E)=38.493 E(BOND)=2601.473 E(ANGL)=1920.055 | | E(DIHE)=684.691 E(IMPR)=181.817 E(VDW )=681.852 E(ELEC)=-14718.346 | | E(HARM)=1687.855 E(CDIH)=11.666 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)=36.838 E(kin)=86.704 temperature=6.030 | | Etotal =92.453 grad(E)=0.655 E(BOND)=48.072 E(ANGL)=60.574 | | E(DIHE)=2.810 E(IMPR)=5.939 E(VDW )=26.272 E(ELEC)=51.271 | | E(HARM)=54.000 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=3.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12.906 E(kin)=7064.209 temperature=491.276 | | Etotal =-7077.115 grad(E)=38.168 E(BOND)=2576.468 E(ANGL)=1906.431 | | E(DIHE)=683.425 E(IMPR)=182.105 E(VDW )=677.262 E(ELEC)=-14759.022 | | E(HARM)=1619.472 E(CDIH)=10.536 E(NCS )=0.000 E(NOE )=26.208 | | 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 200 steps ----------------------- | E(kin)+E(total)=793.092 E(kin)=272.218 temperature=18.931 | | Etotal =604.997 grad(E)=1.252 E(BOND)=129.492 E(ANGL)=106.836 | | E(DIHE)=5.590 E(IMPR)=15.682 E(VDW )=63.288 E(ELEC)=115.214 | | E(HARM)=341.506 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=3.974 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 velocity [A/ps] : -0.01423 0.02970 -0.02376 ang. mom. [amu A/ps] : 108690.19488 -19817.65808 117226.87109 kin. ener. [Kcal/mol] : 0.47547 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: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4824 SELRPN: 0 atoms have been selected out of 4824 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 velocity [A/ps] : -0.08443 -0.00692 0.01568 ang. mom. [amu A/ps] : -93695.14313-331342.04236 -43733.41288 kin. ener. [Kcal/mol] : 2.13955 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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 12544 exclusions, 4287 interactions(1-4) and 8257 GB exclusions NBONDS: found 473503 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)=-232.949 E(kin)=7122.695 temperature=495.343 | | Etotal =-7355.644 grad(E)=36.965 E(BOND)=2535.602 E(ANGL)=1837.848 | | E(DIHE)=2049.102 E(IMPR)=179.224 E(VDW )=688.834 E(ELEC)=-14677.126 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=24.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-170.545 E(kin)=7240.565 temperature=503.540 | | Etotal =-7411.110 grad(E)=36.649 E(BOND)=2430.022 E(ANGL)=2081.809 | | E(DIHE)=1731.983 E(IMPR)=187.386 E(VDW )=556.937 E(ELEC)=-14434.084 | | E(HARM)=0.000 E(CDIH)=10.835 E(NCS )=0.000 E(NOE )=24.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-98.940 E(kin)=7183.267 temperature=499.556 | | Etotal =-7282.207 grad(E)=36.779 E(BOND)=2462.720 E(ANGL)=1989.852 | | E(DIHE)=1866.039 E(IMPR)=189.946 E(VDW )=705.938 E(ELEC)=-14538.896 | | E(HARM)=0.000 E(CDIH)=13.937 E(NCS )=0.000 E(NOE )=28.257 | | 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)=88.579 E(kin)=87.209 temperature=6.065 | | Etotal =110.181 grad(E)=0.242 E(BOND)=56.511 E(ANGL)=61.609 | | E(DIHE)=89.872 E(IMPR)=5.309 E(VDW )=82.833 E(ELEC)=109.983 | | E(HARM)=0.000 E(CDIH)=6.088 E(NCS )=0.000 E(NOE )=4.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-432.876 E(kin)=7178.628 temperature=499.233 | | Etotal =-7611.504 grad(E)=36.102 E(BOND)=2326.562 E(ANGL)=2123.737 | | E(DIHE)=1652.825 E(IMPR)=213.295 E(VDW )=374.050 E(ELEC)=-14343.247 | | E(HARM)=0.000 E(CDIH)=7.834 E(NCS )=0.000 E(NOE )=33.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-390.957 E(kin)=7220.693 temperature=502.158 | | Etotal =-7611.650 grad(E)=36.305 E(BOND)=2390.134 E(ANGL)=2061.754 | | E(DIHE)=1675.513 E(IMPR)=209.846 E(VDW )=456.261 E(ELEC)=-14452.220 | | E(HARM)=0.000 E(CDIH)=14.424 E(NCS )=0.000 E(NOE )=32.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.652 E(kin)=76.245 temperature=5.302 | | Etotal =77.227 grad(E)=0.308 E(BOND)=53.120 E(ANGL)=45.409 | | E(DIHE)=24.067 E(IMPR)=11.317 E(VDW )=68.246 E(ELEC)=67.337 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=5.947 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-244.949 E(kin)=7201.980 temperature=500.857 | | Etotal =-7446.928 grad(E)=36.542 E(BOND)=2426.427 E(ANGL)=2025.803 | | E(DIHE)=1770.776 E(IMPR)=199.896 E(VDW )=581.100 E(ELEC)=-14495.558 | | E(HARM)=0.000 E(CDIH)=14.180 E(NCS )=0.000 E(NOE )=30.447 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.029 E(kin)=84.021 temperature=5.843 | | Etotal =190.224 grad(E)=0.365 E(BOND)=65.763 E(ANGL)=64.972 | | E(DIHE)=115.772 E(IMPR)=13.310 E(VDW )=146.096 E(ELEC)=100.963 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=5.722 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-632.992 E(kin)=7275.947 temperature=506.001 | | Etotal =-7908.939 grad(E)=36.425 E(BOND)=2329.951 E(ANGL)=2057.988 | | E(DIHE)=1632.273 E(IMPR)=219.779 E(VDW )=468.965 E(ELEC)=-14663.682 | | E(HARM)=0.000 E(CDIH)=19.229 E(NCS )=0.000 E(NOE )=26.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-515.536 E(kin)=7218.520 temperature=502.007 | | Etotal =-7734.056 grad(E)=36.168 E(BOND)=2370.341 E(ANGL)=2079.425 | | E(DIHE)=1635.154 E(IMPR)=216.999 E(VDW )=441.257 E(ELEC)=-14524.040 | | E(HARM)=0.000 E(CDIH)=13.685 E(NCS )=0.000 E(NOE )=33.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.556 E(kin)=59.078 temperature=4.109 | | Etotal =102.167 grad(E)=0.233 E(BOND)=49.286 E(ANGL)=35.176 | | E(DIHE)=14.485 E(IMPR)=2.767 E(VDW )=27.422 E(ELEC)=103.687 | | E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=7.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-335.145 E(kin)=7207.493 temperature=501.240 | | Etotal =-7542.638 grad(E)=36.417 E(BOND)=2407.732 E(ANGL)=2043.677 | | E(DIHE)=1725.569 E(IMPR)=205.597 E(VDW )=534.486 E(ELEC)=-14505.052 | | E(HARM)=0.000 E(CDIH)=14.015 E(NCS )=0.000 E(NOE )=31.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.045 E(kin)=77.010 temperature=5.356 | | Etotal =214.297 grad(E)=0.372 E(BOND)=66.272 E(ANGL)=62.174 | | E(DIHE)=114.424 E(IMPR)=13.625 E(VDW )=137.207 E(ELEC)=102.760 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=6.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-794.164 E(kin)=7235.351 temperature=503.178 | | Etotal =-8029.515 grad(E)=35.927 E(BOND)=2250.571 E(ANGL)=2082.218 | | E(DIHE)=1568.171 E(IMPR)=247.210 E(VDW )=557.059 E(ELEC)=-14789.740 | | E(HARM)=0.000 E(CDIH)=12.090 E(NCS )=0.000 E(NOE )=42.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-721.284 E(kin)=7208.099 temperature=501.283 | | Etotal =-7929.382 grad(E)=35.960 E(BOND)=2334.825 E(ANGL)=2096.454 | | E(DIHE)=1613.214 E(IMPR)=234.365 E(VDW )=509.253 E(ELEC)=-14764.529 | | E(HARM)=0.000 E(CDIH)=13.220 E(NCS )=0.000 E(NOE )=33.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.365 E(kin)=57.393 temperature=3.991 | | Etotal =64.370 grad(E)=0.297 E(BOND)=46.750 E(ANGL)=32.086 | | E(DIHE)=19.226 E(IMPR)=8.268 E(VDW )=16.092 E(ELEC)=48.898 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=5.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-431.679 E(kin)=7207.644 temperature=501.251 | | Etotal =-7639.324 grad(E)=36.303 E(BOND)=2389.505 E(ANGL)=2056.871 | | E(DIHE)=1697.480 E(IMPR)=212.789 E(VDW )=528.177 E(ELEC)=-14569.921 | | E(HARM)=0.000 E(CDIH)=13.816 E(NCS )=0.000 E(NOE )=31.958 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=237.577 E(kin)=72.605 temperature=5.049 | | Etotal =252.038 grad(E)=0.406 E(BOND)=69.548 E(ANGL)=60.654 | | E(DIHE)=110.810 E(IMPR)=17.649 E(VDW )=119.597 E(ELEC)=145.401 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=6.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1038.087 E(kin)=7159.843 temperature=497.927 | | Etotal =-8197.929 grad(E)=35.690 E(BOND)=2333.381 E(ANGL)=2104.742 | | E(DIHE)=1560.395 E(IMPR)=259.151 E(VDW )=575.444 E(ELEC)=-15075.214 | | E(HARM)=0.000 E(CDIH)=7.610 E(NCS )=0.000 E(NOE )=36.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-920.660 E(kin)=7217.345 temperature=501.926 | | Etotal =-8138.005 grad(E)=35.808 E(BOND)=2322.387 E(ANGL)=2091.443 | | E(DIHE)=1562.701 E(IMPR)=250.874 E(VDW )=565.379 E(ELEC)=-14984.641 | | E(HARM)=0.000 E(CDIH)=16.080 E(NCS )=0.000 E(NOE )=37.772 | | 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)=86.197 E(kin)=51.274 temperature=3.566 | | Etotal =96.664 grad(E)=0.219 E(BOND)=46.291 E(ANGL)=21.893 | | E(DIHE)=6.007 E(IMPR)=8.095 E(VDW )=9.760 E(ELEC)=86.293 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=4.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-529.476 E(kin)=7209.584 temperature=501.386 | | Etotal =-7739.060 grad(E)=36.204 E(BOND)=2376.081 E(ANGL)=2063.786 | | E(DIHE)=1670.524 E(IMPR)=220.406 E(VDW )=535.618 E(ELEC)=-14652.865 | | E(HARM)=0.000 E(CDIH)=14.269 E(NCS )=0.000 E(NOE )=33.121 | | E(COUP)=0.000 E(CARB)=0.000 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)=291.370 E(kin)=68.978 temperature=4.797 | | Etotal =304.099 grad(E)=0.425 E(BOND)=70.844 E(ANGL)=56.835 | | E(DIHE)=112.857 E(IMPR)=22.235 E(VDW )=108.089 E(ELEC)=214.293 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=6.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1032.392 E(kin)=7219.103 temperature=502.048 | | Etotal =-8251.495 grad(E)=35.528 E(BOND)=2310.308 E(ANGL)=2098.869 | | E(DIHE)=1582.917 E(IMPR)=254.200 E(VDW )=574.540 E(ELEC)=-15114.095 | | E(HARM)=0.000 E(CDIH)=21.001 E(NCS )=0.000 E(NOE )=20.764 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1025.759 E(kin)=7190.320 temperature=500.046 | | Etotal =-8216.078 grad(E)=35.665 E(BOND)=2315.280 E(ANGL)=2070.291 | | E(DIHE)=1589.000 E(IMPR)=256.754 E(VDW )=571.783 E(ELEC)=-15068.749 | | E(HARM)=0.000 E(CDIH)=16.899 E(NCS )=0.000 E(NOE )=32.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.491 E(kin)=39.510 temperature=2.748 | | Etotal =39.374 grad(E)=0.253 E(BOND)=37.597 E(ANGL)=26.420 | | E(DIHE)=15.658 E(IMPR)=7.325 E(VDW )=33.260 E(ELEC)=24.372 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=5.382 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-612.189 E(kin)=7206.374 temperature=501.163 | | Etotal =-7818.563 grad(E)=36.114 E(BOND)=2365.948 E(ANGL)=2064.870 | | E(DIHE)=1656.937 E(IMPR)=226.464 E(VDW )=541.645 E(ELEC)=-14722.179 | | E(HARM)=0.000 E(CDIH)=14.708 E(NCS )=0.000 E(NOE )=33.045 | | 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 300 steps ----------------------- | E(kin)+E(total)=324.002 E(kin)=65.397 temperature=4.548 | | Etotal =330.039 grad(E)=0.449 E(BOND)=70.224 E(ANGL)=53.047 | | E(DIHE)=107.601 E(IMPR)=24.585 E(VDW )=100.509 E(ELEC)=249.778 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=6.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1164.641 E(kin)=7175.865 temperature=499.041 | | Etotal =-8340.506 grad(E)=35.365 E(BOND)=2351.235 E(ANGL)=2017.082 | | E(DIHE)=1572.815 E(IMPR)=255.763 E(VDW )=448.163 E(ELEC)=-15040.187 | | E(HARM)=0.000 E(CDIH)=18.615 E(NCS )=0.000 E(NOE )=36.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1072.869 E(kin)=7204.054 temperature=501.001 | | Etotal =-8276.922 grad(E)=35.611 E(BOND)=2308.411 E(ANGL)=2085.276 | | E(DIHE)=1579.953 E(IMPR)=244.644 E(VDW )=534.764 E(ELEC)=-15074.936 | | E(HARM)=0.000 E(CDIH)=15.543 E(NCS )=0.000 E(NOE )=29.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.277 E(kin)=39.018 temperature=2.713 | | Etotal =62.868 grad(E)=0.207 E(BOND)=38.967 E(ANGL)=34.088 | | E(DIHE)=10.178 E(IMPR)=7.496 E(VDW )=50.506 E(ELEC)=34.777 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=6.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-678.001 E(kin)=7206.042 temperature=501.139 | | Etotal =-7884.043 grad(E)=36.042 E(BOND)=2357.728 E(ANGL)=2067.785 | | E(DIHE)=1645.939 E(IMPR)=229.061 E(VDW )=540.662 E(ELEC)=-14772.573 | | E(HARM)=0.000 E(CDIH)=14.827 E(NCS )=0.000 E(NOE )=32.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=340.969 E(kin)=62.321 temperature=4.334 | | Etotal =345.912 grad(E)=0.458 E(BOND)=69.637 E(ANGL)=51.274 | | E(DIHE)=103.269 E(IMPR)=23.803 E(VDW )=95.022 E(ELEC)=262.462 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=6.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1277.521 E(kin)=7211.020 temperature=501.486 | | Etotal =-8488.542 grad(E)=35.119 E(BOND)=2271.099 E(ANGL)=2043.088 | | E(DIHE)=1596.341 E(IMPR)=240.434 E(VDW )=485.203 E(ELEC)=-15164.092 | | E(HARM)=0.000 E(CDIH)=14.181 E(NCS )=0.000 E(NOE )=25.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1202.665 E(kin)=7205.523 temperature=501.103 | | Etotal =-8408.188 grad(E)=35.418 E(BOND)=2280.968 E(ANGL)=2078.733 | | E(DIHE)=1594.583 E(IMPR)=254.967 E(VDW )=472.870 E(ELEC)=-15134.244 | | E(HARM)=0.000 E(CDIH)=15.105 E(NCS )=0.000 E(NOE )=28.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.404 E(kin)=47.966 temperature=3.336 | | Etotal =67.293 grad(E)=0.257 E(BOND)=48.013 E(ANGL)=40.615 | | E(DIHE)=13.809 E(IMPR)=8.895 E(VDW )=21.895 E(ELEC)=59.226 | | E(HARM)=0.000 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=3.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-743.584 E(kin)=7205.977 temperature=501.135 | | Etotal =-7949.561 grad(E)=35.964 E(BOND)=2348.133 E(ANGL)=2069.153 | | E(DIHE)=1639.520 E(IMPR)=232.299 E(VDW )=532.188 E(ELEC)=-14817.782 | | E(HARM)=0.000 E(CDIH)=14.862 E(NCS )=0.000 E(NOE )=32.065 | | 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 400 steps ----------------------- | E(kin)+E(total)=363.462 E(kin)=60.713 temperature=4.222 | | Etotal =367.849 grad(E)=0.484 E(BOND)=71.942 E(ANGL)=50.197 | | E(DIHE)=98.202 E(IMPR)=24.063 E(VDW )=91.995 E(ELEC)=273.899 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=6.319 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 517318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1204.642 E(kin)=7202.466 temperature=500.891 | | Etotal =-8407.108 grad(E)=35.949 E(BOND)=2303.427 E(ANGL)=2075.546 | | E(DIHE)=1569.471 E(IMPR)=229.850 E(VDW )=506.205 E(ELEC)=-15147.733 | | E(HARM)=0.000 E(CDIH)=17.339 E(NCS )=0.000 E(NOE )=38.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1242.217 E(kin)=7182.255 temperature=499.485 | | Etotal =-8424.472 grad(E)=35.304 E(BOND)=2265.059 E(ANGL)=2091.758 | | E(DIHE)=1574.578 E(IMPR)=234.062 E(VDW )=529.239 E(ELEC)=-15172.543 | | E(HARM)=0.000 E(CDIH)=19.114 E(NCS )=0.000 E(NOE )=34.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.199 E(kin)=49.011 temperature=3.408 | | Etotal =51.746 grad(E)=0.363 E(BOND)=41.945 E(ANGL)=42.358 | | E(DIHE)=14.483 E(IMPR)=7.833 E(VDW )=26.202 E(ELEC)=40.916 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=5.425 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-798.987 E(kin)=7203.341 temperature=500.952 | | Etotal =-8002.329 grad(E)=35.891 E(BOND)=2338.903 E(ANGL)=2071.665 | | E(DIHE)=1632.304 E(IMPR)=232.495 E(VDW )=531.860 E(ELEC)=-14857.200 | | E(HARM)=0.000 E(CDIH)=15.334 E(NCS )=0.000 E(NOE )=32.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=376.900 E(kin)=59.991 temperature=4.172 | | Etotal =377.956 grad(E)=0.516 E(BOND)=74.012 E(ANGL)=49.895 | | E(DIHE)=94.932 E(IMPR)=22.844 E(VDW )=87.177 E(ELEC)=281.605 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=6.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1338.120 E(kin)=7222.390 temperature=502.276 | | Etotal =-8560.510 grad(E)=35.572 E(BOND)=2319.945 E(ANGL)=2058.225 | | E(DIHE)=1569.320 E(IMPR)=228.594 E(VDW )=449.238 E(ELEC)=-15236.460 | | E(HARM)=0.000 E(CDIH)=24.501 E(NCS )=0.000 E(NOE )=26.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1250.012 E(kin)=7206.578 temperature=501.177 | | Etotal =-8456.590 grad(E)=35.239 E(BOND)=2254.420 E(ANGL)=2080.229 | | E(DIHE)=1573.410 E(IMPR)=228.551 E(VDW )=493.326 E(ELEC)=-15135.685 | | E(HARM)=0.000 E(CDIH)=17.568 E(NCS )=0.000 E(NOE )=31.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.880 E(kin)=43.604 temperature=3.032 | | Etotal =61.543 grad(E)=0.315 E(BOND)=42.989 E(ANGL)=37.618 | | E(DIHE)=5.420 E(IMPR)=6.657 E(VDW )=23.042 E(ELEC)=39.244 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=4.732 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-844.090 E(kin)=7203.665 temperature=500.974 | | Etotal =-8047.755 grad(E)=35.826 E(BOND)=2330.455 E(ANGL)=2072.521 | | E(DIHE)=1626.415 E(IMPR)=232.101 E(VDW )=528.007 E(ELEC)=-14885.048 | | E(HARM)=0.000 E(CDIH)=15.558 E(NCS )=0.000 E(NOE )=32.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=382.405 E(kin)=58.568 temperature=4.073 | | Etotal =384.079 grad(E)=0.536 E(BOND)=75.876 E(ANGL)=48.875 | | E(DIHE)=91.793 E(IMPR)=21.806 E(VDW )=83.825 E(ELEC)=280.187 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=6.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1304.252 E(kin)=7169.518 temperature=498.599 | | Etotal =-8473.770 grad(E)=35.462 E(BOND)=2304.235 E(ANGL)=2077.216 | | E(DIHE)=1583.938 E(IMPR)=224.691 E(VDW )=537.950 E(ELEC)=-15247.682 | | E(HARM)=0.000 E(CDIH)=18.550 E(NCS )=0.000 E(NOE )=27.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1337.635 E(kin)=7183.939 temperature=499.602 | | Etotal =-8521.574 grad(E)=35.132 E(BOND)=2248.848 E(ANGL)=2070.067 | | E(DIHE)=1562.735 E(IMPR)=231.234 E(VDW )=479.395 E(ELEC)=-15165.416 | | E(HARM)=0.000 E(CDIH)=20.679 E(NCS )=0.000 E(NOE )=30.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.961 E(kin)=46.099 temperature=3.206 | | Etotal =51.494 grad(E)=0.355 E(BOND)=39.403 E(ANGL)=36.415 | | E(DIHE)=9.485 E(IMPR)=6.097 E(VDW )=35.747 E(ELEC)=34.279 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=3.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-888.958 E(kin)=7201.872 temperature=500.849 | | Etotal =-8090.829 grad(E)=35.763 E(BOND)=2323.036 E(ANGL)=2072.298 | | E(DIHE)=1620.626 E(IMPR)=232.022 E(VDW )=523.588 E(ELEC)=-14910.536 | | E(HARM)=0.000 E(CDIH)=16.023 E(NCS )=0.000 E(NOE )=32.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=391.310 E(kin)=57.824 temperature=4.021 | | Etotal =391.026 grad(E)=0.559 E(BOND)=76.976 E(ANGL)=47.881 | | E(DIHE)=89.461 E(IMPR)=20.873 E(VDW )=81.849 E(ELEC)=279.234 | | E(HARM)=0.000 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=5.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1395.041 E(kin)=7228.014 temperature=502.668 | | Etotal =-8623.055 grad(E)=34.995 E(BOND)=2259.282 E(ANGL)=2087.802 | | E(DIHE)=1581.349 E(IMPR)=242.828 E(VDW )=446.926 E(ELEC)=-15302.380 | | E(HARM)=0.000 E(CDIH)=27.892 E(NCS )=0.000 E(NOE )=33.245 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1372.741 E(kin)=7201.924 temperature=500.853 | | Etotal =-8574.665 grad(E)=35.040 E(BOND)=2237.827 E(ANGL)=2066.516 | | E(DIHE)=1582.034 E(IMPR)=232.895 E(VDW )=467.610 E(ELEC)=-15210.683 | | E(HARM)=0.000 E(CDIH)=20.497 E(NCS )=0.000 E(NOE )=28.639 | | 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)=41.781 E(kin)=52.154 temperature=3.627 | | Etotal =59.482 grad(E)=0.262 E(BOND)=35.099 E(ANGL)=32.101 | | E(DIHE)=5.677 E(IMPR)=6.069 E(VDW )=45.146 E(ELEC)=46.201 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=4.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-929.273 E(kin)=7201.876 temperature=500.850 | | Etotal =-8131.149 grad(E)=35.702 E(BOND)=2315.935 E(ANGL)=2071.817 | | E(DIHE)=1617.410 E(IMPR)=232.095 E(VDW )=518.923 E(ELEC)=-14935.548 | | E(HARM)=0.000 E(CDIH)=16.396 E(NCS )=0.000 E(NOE )=31.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=397.979 E(kin)=57.373 temperature=3.990 | | Etotal =397.915 grad(E)=0.576 E(BOND)=78.031 E(ANGL)=46.797 | | E(DIHE)=86.329 E(IMPR)=20.063 E(VDW )=80.933 E(ELEC)=280.238 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=5.945 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 540857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1509.613 E(kin)=7112.696 temperature=494.648 | | Etotal =-8622.309 grad(E)=35.315 E(BOND)=2296.693 E(ANGL)=2122.024 | | E(DIHE)=1547.988 E(IMPR)=253.505 E(VDW )=387.670 E(ELEC)=-15288.944 | | E(HARM)=0.000 E(CDIH)=14.982 E(NCS )=0.000 E(NOE )=43.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1454.528 E(kin)=7201.315 temperature=500.811 | | Etotal =-8655.843 grad(E)=34.998 E(BOND)=2236.659 E(ANGL)=2091.988 | | E(DIHE)=1557.207 E(IMPR)=239.462 E(VDW )=464.153 E(ELEC)=-15305.398 | | E(HARM)=0.000 E(CDIH)=17.515 E(NCS )=0.000 E(NOE )=42.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.403 E(kin)=33.349 temperature=2.319 | | Etotal =48.973 grad(E)=0.204 E(BOND)=39.881 E(ANGL)=32.111 | | E(DIHE)=11.337 E(IMPR)=5.849 E(VDW )=43.869 E(ELEC)=31.142 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=8.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-969.677 E(kin)=7201.833 temperature=500.847 | | Etotal =-8171.510 grad(E)=35.648 E(BOND)=2309.837 E(ANGL)=2073.368 | | E(DIHE)=1612.779 E(IMPR)=232.661 E(VDW )=514.710 E(ELEC)=-14963.998 | | E(HARM)=0.000 E(CDIH)=16.482 E(NCS )=0.000 E(NOE )=32.651 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=407.317 E(kin)=55.893 temperature=3.887 | | Etotal =407.295 grad(E)=0.587 E(BOND)=78.670 E(ANGL)=46.149 | | E(DIHE)=84.538 E(IMPR)=19.443 E(VDW )=80.046 E(ELEC)=286.844 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=6.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1396.104 E(kin)=7287.256 temperature=506.787 | | Etotal =-8683.360 grad(E)=34.497 E(BOND)=2218.994 E(ANGL)=2000.801 | | E(DIHE)=1569.616 E(IMPR)=249.247 E(VDW )=440.355 E(ELEC)=-15209.061 | | E(HARM)=0.000 E(CDIH)=16.368 E(NCS )=0.000 E(NOE )=30.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1476.117 E(kin)=7177.967 temperature=499.187 | | Etotal =-8654.084 grad(E)=34.968 E(BOND)=2230.648 E(ANGL)=2049.892 | | E(DIHE)=1559.295 E(IMPR)=255.642 E(VDW )=403.327 E(ELEC)=-15203.722 | | E(HARM)=0.000 E(CDIH)=17.265 E(NCS )=0.000 E(NOE )=33.568 | | 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 50 steps ----------------------- | E(kin)+E(total)=50.133 E(kin)=41.126 temperature=2.860 | | Etotal =67.341 grad(E)=0.322 E(BOND)=41.676 E(ANGL)=36.616 | | E(DIHE)=11.580 E(IMPR)=6.375 E(VDW )=16.302 E(ELEC)=35.650 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=5.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1005.851 E(kin)=7200.128 temperature=500.728 | | Etotal =-8205.980 grad(E)=35.600 E(BOND)=2304.181 E(ANGL)=2071.691 | | E(DIHE)=1608.958 E(IMPR)=234.303 E(VDW )=506.754 E(ELEC)=-14981.121 | | E(HARM)=0.000 E(CDIH)=16.538 E(NCS )=0.000 E(NOE )=32.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=413.820 E(kin)=55.313 temperature=3.847 | | Etotal =412.080 grad(E)=0.599 E(BOND)=79.290 E(ANGL)=45.934 | | E(DIHE)=82.677 E(IMPR)=19.722 E(VDW )=82.411 E(ELEC)=283.381 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=6.751 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 549763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1545.745 E(kin)=7239.541 temperature=503.469 | | Etotal =-8785.286 grad(E)=34.584 E(BOND)=2257.452 E(ANGL)=1977.790 | | E(DIHE)=1548.046 E(IMPR)=239.720 E(VDW )=328.778 E(ELEC)=-15179.154 | | E(HARM)=0.000 E(CDIH)=13.282 E(NCS )=0.000 E(NOE )=28.799 | | 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)=-1429.092 E(kin)=7207.859 temperature=501.266 | | Etotal =-8636.951 grad(E)=35.079 E(BOND)=2242.364 E(ANGL)=2051.207 | | E(DIHE)=1562.310 E(IMPR)=249.581 E(VDW )=371.922 E(ELEC)=-15161.965 | | E(HARM)=0.000 E(CDIH)=16.807 E(NCS )=0.000 E(NOE )=30.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.112 E(kin)=42.869 temperature=2.981 | | Etotal =69.540 grad(E)=0.321 E(BOND)=33.699 E(ANGL)=42.475 | | E(DIHE)=8.930 E(IMPR)=6.085 E(VDW )=40.514 E(ELEC)=30.218 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=5.206 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1034.067 E(kin)=7200.644 temperature=500.764 | | Etotal =-8234.711 grad(E)=35.565 E(BOND)=2300.059 E(ANGL)=2070.326 | | E(DIHE)=1605.848 E(IMPR)=235.321 E(VDW )=497.765 E(ELEC)=-14993.178 | | E(HARM)=0.000 E(CDIH)=16.556 E(NCS )=0.000 E(NOE )=32.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=413.605 E(kin)=54.606 temperature=3.798 | | Etotal =412.757 grad(E)=0.599 E(BOND)=78.621 E(ANGL)=45.996 | | E(DIHE)=80.750 E(IMPR)=19.494 E(VDW )=87.060 E(ELEC)=277.574 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=6.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1588.726 E(kin)=7179.515 temperature=499.295 | | Etotal =-8768.241 grad(E)=34.951 E(BOND)=2293.687 E(ANGL)=2003.620 | | E(DIHE)=1543.645 E(IMPR)=228.131 E(VDW )=349.645 E(ELEC)=-15241.722 | | E(HARM)=0.000 E(CDIH)=21.531 E(NCS )=0.000 E(NOE )=33.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1569.264 E(kin)=7194.117 temperature=500.310 | | Etotal =-8763.380 grad(E)=34.869 E(BOND)=2222.201 E(ANGL)=2025.618 | | E(DIHE)=1555.577 E(IMPR)=234.416 E(VDW )=333.816 E(ELEC)=-15179.117 | | E(HARM)=0.000 E(CDIH)=15.922 E(NCS )=0.000 E(NOE )=28.187 | | 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)=17.928 E(kin)=43.913 temperature=3.054 | | Etotal =46.427 grad(E)=0.309 E(BOND)=43.448 E(ANGL)=39.255 | | E(DIHE)=10.977 E(IMPR)=5.628 E(VDW )=25.354 E(ELEC)=59.101 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=2.376 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1067.517 E(kin)=7200.236 temperature=500.736 | | Etotal =-8267.753 grad(E)=35.521 E(BOND)=2295.193 E(ANGL)=2067.531 | | E(DIHE)=1602.706 E(IMPR)=235.265 E(VDW )=487.518 E(ELEC)=-15004.799 | | E(HARM)=0.000 E(CDIH)=16.516 E(NCS )=0.000 E(NOE )=32.315 | | 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 800 steps ----------------------- | E(kin)+E(total)=420.928 E(kin)=54.023 temperature=3.757 | | Etotal =419.800 grad(E)=0.609 E(BOND)=79.172 E(ANGL)=46.871 | | E(DIHE)=79.175 E(IMPR)=18.929 E(VDW )=93.385 E(ELEC)=272.903 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=6.578 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1721.702 E(kin)=7212.424 temperature=501.583 | | Etotal =-8934.125 grad(E)=34.607 E(BOND)=2225.077 E(ANGL)=1953.347 | | E(DIHE)=1526.984 E(IMPR)=232.220 E(VDW )=397.300 E(ELEC)=-15311.159 | | E(HARM)=0.000 E(CDIH)=13.650 E(NCS )=0.000 E(NOE )=28.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1636.807 E(kin)=7206.151 temperature=501.147 | | Etotal =-8842.958 grad(E)=34.741 E(BOND)=2204.530 E(ANGL)=2035.776 | | E(DIHE)=1548.879 E(IMPR)=234.827 E(VDW )=347.972 E(ELEC)=-15263.596 | | E(HARM)=0.000 E(CDIH)=19.138 E(NCS )=0.000 E(NOE )=29.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.842 E(kin)=42.058 temperature=2.925 | | Etotal =67.969 grad(E)=0.221 E(BOND)=33.791 E(ANGL)=40.064 | | E(DIHE)=11.759 E(IMPR)=9.773 E(VDW )=21.787 E(ELEC)=41.480 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=3.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1101.005 E(kin)=7200.584 temperature=500.760 | | Etotal =-8301.589 grad(E)=35.476 E(BOND)=2289.860 E(ANGL)=2065.663 | | E(DIHE)=1599.540 E(IMPR)=235.239 E(VDW )=479.310 E(ELEC)=-15020.022 | | E(HARM)=0.000 E(CDIH)=16.671 E(NCS )=0.000 E(NOE )=32.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=429.945 E(kin)=53.411 temperature=3.714 | | Etotal =429.482 grad(E)=0.621 E(BOND)=80.135 E(ANGL)=47.094 | | E(DIHE)=77.900 E(IMPR)=18.516 E(VDW )=96.508 E(ELEC)=271.853 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=6.465 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1662.229 E(kin)=7237.707 temperature=503.342 | | Etotal =-8899.936 grad(E)=34.600 E(BOND)=2202.790 E(ANGL)=2005.912 | | E(DIHE)=1529.568 E(IMPR)=236.950 E(VDW )=309.577 E(ELEC)=-15232.193 | | E(HARM)=0.000 E(CDIH)=13.723 E(NCS )=0.000 E(NOE )=33.737 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1702.213 E(kin)=7182.948 temperature=499.533 | | Etotal =-8885.161 grad(E)=34.714 E(BOND)=2203.734 E(ANGL)=2007.989 | | E(DIHE)=1527.894 E(IMPR)=239.503 E(VDW )=339.431 E(ELEC)=-15257.915 | | E(HARM)=0.000 E(CDIH)=18.741 E(NCS )=0.000 E(NOE )=35.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.738 E(kin)=36.968 temperature=2.571 | | Etotal =46.788 grad(E)=0.305 E(BOND)=37.554 E(ANGL)=25.629 | | E(DIHE)=6.344 E(IMPR)=6.800 E(VDW )=28.199 E(ELEC)=32.409 | | E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=4.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1134.405 E(kin)=7199.604 temperature=500.692 | | Etotal =-8334.009 grad(E)=35.433 E(BOND)=2285.075 E(ANGL)=2062.459 | | E(DIHE)=1595.560 E(IMPR)=235.476 E(VDW )=471.539 E(ELEC)=-15033.238 | | E(HARM)=0.000 E(CDIH)=16.786 E(NCS )=0.000 E(NOE )=32.335 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=439.990 E(kin)=52.787 temperature=3.671 | | Etotal =438.403 grad(E)=0.632 E(BOND)=80.824 E(ANGL)=48.018 | | E(DIHE)=77.478 E(IMPR)=18.092 E(VDW )=99.334 E(ELEC)=269.863 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=6.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1725.759 E(kin)=7205.899 temperature=501.130 | | Etotal =-8931.658 grad(E)=34.685 E(BOND)=2183.494 E(ANGL)=2036.088 | | E(DIHE)=1533.119 E(IMPR)=212.711 E(VDW )=390.213 E(ELEC)=-15333.467 | | E(HARM)=0.000 E(CDIH)=18.829 E(NCS )=0.000 E(NOE )=27.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1711.458 E(kin)=7197.589 temperature=500.552 | | Etotal =-8909.047 grad(E)=34.747 E(BOND)=2200.930 E(ANGL)=1998.538 | | E(DIHE)=1530.131 E(IMPR)=234.997 E(VDW )=345.229 E(ELEC)=-15272.553 | | E(HARM)=0.000 E(CDIH)=19.419 E(NCS )=0.000 E(NOE )=34.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.455 E(kin)=54.016 temperature=3.757 | | Etotal =56.794 grad(E)=0.275 E(BOND)=42.171 E(ANGL)=28.138 | | E(DIHE)=11.151 E(IMPR)=12.754 E(VDW )=26.236 E(ELEC)=32.280 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=4.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1164.776 E(kin)=7199.498 temperature=500.684 | | Etotal =-8364.274 grad(E)=35.397 E(BOND)=2280.647 E(ANGL)=2059.095 | | E(DIHE)=1592.116 E(IMPR)=235.451 E(VDW )=464.891 E(ELEC)=-15045.834 | | E(HARM)=0.000 E(CDIH)=16.924 E(NCS )=0.000 E(NOE )=32.436 | | 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 950 steps ----------------------- | E(kin)+E(total)=447.282 E(kin)=52.855 temperature=3.676 | | Etotal =445.802 grad(E)=0.637 E(BOND)=81.457 E(ANGL)=49.292 | | E(DIHE)=76.856 E(IMPR)=17.852 E(VDW )=100.894 E(ELEC)=268.148 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=6.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1739.714 E(kin)=7154.177 temperature=497.533 | | Etotal =-8893.891 grad(E)=34.757 E(BOND)=2179.405 E(ANGL)=2085.390 | | E(DIHE)=1532.990 E(IMPR)=230.325 E(VDW )=267.553 E(ELEC)=-15235.750 | | E(HARM)=0.000 E(CDIH)=11.056 E(NCS )=0.000 E(NOE )=35.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1724.099 E(kin)=7189.877 temperature=500.015 | | Etotal =-8913.977 grad(E)=34.721 E(BOND)=2208.944 E(ANGL)=2011.477 | | E(DIHE)=1544.041 E(IMPR)=224.355 E(VDW )=333.592 E(ELEC)=-15280.649 | | E(HARM)=0.000 E(CDIH)=16.208 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 50 steps ----------------------- | E(kin)+E(total)=23.848 E(kin)=40.165 temperature=2.793 | | Etotal =44.625 grad(E)=0.263 E(BOND)=38.129 E(ANGL)=33.819 | | E(DIHE)=6.340 E(IMPR)=11.562 E(VDW )=38.047 E(ELEC)=31.372 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=2.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1192.743 E(kin)=7199.017 temperature=500.651 | | Etotal =-8391.760 grad(E)=35.363 E(BOND)=2277.062 E(ANGL)=2056.714 | | E(DIHE)=1589.712 E(IMPR)=234.896 E(VDW )=458.326 E(ELEC)=-15057.575 | | E(HARM)=0.000 E(CDIH)=16.888 E(NCS )=0.000 E(NOE )=32.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=452.710 E(kin)=52.335 temperature=3.640 | | Etotal =450.838 grad(E)=0.641 E(BOND)=81.366 E(ANGL)=49.731 | | E(DIHE)=75.653 E(IMPR)=17.756 E(VDW )=102.771 E(ELEC)=266.414 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=6.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1653.175 E(kin)=7223.909 temperature=502.382 | | Etotal =-8877.084 grad(E)=34.566 E(BOND)=2182.314 E(ANGL)=1986.541 | | E(DIHE)=1543.881 E(IMPR)=214.260 E(VDW )=249.110 E(ELEC)=-15107.485 | | E(HARM)=0.000 E(CDIH)=19.256 E(NCS )=0.000 E(NOE )=35.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1626.339 E(kin)=7179.918 temperature=499.323 | | Etotal =-8806.257 grad(E)=34.878 E(BOND)=2211.322 E(ANGL)=2062.575 | | E(DIHE)=1531.424 E(IMPR)=227.474 E(VDW )=260.936 E(ELEC)=-15155.942 | | E(HARM)=0.000 E(CDIH)=21.177 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.285 E(kin)=58.851 temperature=4.093 | | Etotal =64.373 grad(E)=0.188 E(BOND)=20.885 E(ANGL)=53.180 | | E(DIHE)=8.770 E(IMPR)=9.957 E(VDW )=26.658 E(ELEC)=26.912 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=2.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1213.390 E(kin)=7198.107 temperature=500.588 | | Etotal =-8411.497 grad(E)=35.340 E(BOND)=2273.931 E(ANGL)=2056.993 | | E(DIHE)=1586.937 E(IMPR)=234.543 E(VDW )=448.926 E(ELEC)=-15062.259 | | E(HARM)=0.000 E(CDIH)=17.093 E(NCS )=0.000 E(NOE )=32.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=451.501 E(kin)=52.821 temperature=3.673 | | Etotal =448.960 grad(E)=0.635 E(BOND)=80.758 E(ANGL)=49.916 | | E(DIHE)=74.890 E(IMPR)=17.535 E(VDW )=108.903 E(ELEC)=260.903 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=6.179 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1648.041 E(kin)=7165.644 temperature=498.330 | | Etotal =-8813.685 grad(E)=34.660 E(BOND)=2213.947 E(ANGL)=2034.485 | | E(DIHE)=1542.125 E(IMPR)=234.445 E(VDW )=354.894 E(ELEC)=-15245.528 | | E(HARM)=0.000 E(CDIH)=19.106 E(NCS )=0.000 E(NOE )=32.841 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1604.610 E(kin)=7188.174 temperature=499.897 | | Etotal =-8792.784 grad(E)=34.918 E(BOND)=2222.713 E(ANGL)=2029.497 | | E(DIHE)=1545.870 E(IMPR)=224.609 E(VDW )=309.468 E(ELEC)=-15174.693 | | E(HARM)=0.000 E(CDIH)=18.416 E(NCS )=0.000 E(NOE )=31.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.542 E(kin)=32.686 temperature=2.273 | | Etotal =38.947 grad(E)=0.191 E(BOND)=32.497 E(ANGL)=36.648 | | E(DIHE)=6.151 E(IMPR)=4.961 E(VDW )=27.364 E(ELEC)=63.259 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=4.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1231.173 E(kin)=7197.656 temperature=500.556 | | Etotal =-8428.829 grad(E)=35.321 E(BOND)=2271.603 E(ANGL)=2055.743 | | E(DIHE)=1585.070 E(IMPR)=234.091 E(VDW )=442.587 E(ELEC)=-15067.370 | | E(HARM)=0.000 E(CDIH)=17.153 E(NCS )=0.000 E(NOE )=32.293 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=448.623 E(kin)=52.116 temperature=3.624 | | Etotal =445.847 grad(E)=0.628 E(BOND)=79.921 E(ANGL)=49.721 | | E(DIHE)=73.678 E(IMPR)=17.289 E(VDW )=110.447 E(ELEC)=256.333 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=6.119 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1787.234 E(kin)=7097.637 temperature=493.601 | | Etotal =-8884.871 grad(E)=34.793 E(BOND)=2141.575 E(ANGL)=2128.912 | | E(DIHE)=1495.325 E(IMPR)=240.173 E(VDW )=298.430 E(ELEC)=-15244.397 | | E(HARM)=0.000 E(CDIH)=18.443 E(NCS )=0.000 E(NOE )=36.668 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1752.311 E(kin)=7205.194 temperature=501.080 | | Etotal =-8957.504 grad(E)=34.766 E(BOND)=2203.826 E(ANGL)=2029.095 | | E(DIHE)=1525.368 E(IMPR)=224.243 E(VDW )=298.834 E(ELEC)=-15292.150 | | E(HARM)=0.000 E(CDIH)=19.320 E(NCS )=0.000 E(NOE )=33.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.939 E(kin)=70.916 temperature=4.932 | | Etotal =118.409 grad(E)=0.298 E(BOND)=42.161 E(ANGL)=46.913 | | E(DIHE)=21.558 E(IMPR)=11.271 E(VDW )=23.844 E(ELEC)=47.746 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=4.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1253.831 E(kin)=7197.984 temperature=500.579 | | Etotal =-8451.815 grad(E)=35.297 E(BOND)=2268.656 E(ANGL)=2054.585 | | E(DIHE)=1582.474 E(IMPR)=233.663 E(VDW )=436.337 E(ELEC)=-15077.143 | | E(HARM)=0.000 E(CDIH)=17.247 E(NCS )=0.000 E(NOE )=32.366 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=452.021 E(kin)=53.094 temperature=3.692 | | Etotal =449.856 grad(E)=0.628 E(BOND)=79.862 E(ANGL)=49.899 | | E(DIHE)=73.218 E(IMPR)=17.189 E(VDW )=112.037 E(ELEC)=255.049 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=6.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1589.414 E(kin)=7058.008 temperature=490.845 | | Etotal =-8647.421 grad(E)=35.856 E(BOND)=2235.697 E(ANGL)=2097.843 | | E(DIHE)=1504.907 E(IMPR)=249.343 E(VDW )=258.030 E(ELEC)=-15035.605 | | E(HARM)=0.000 E(CDIH)=15.862 E(NCS )=0.000 E(NOE )=26.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1710.886 E(kin)=7167.061 temperature=498.429 | | Etotal =-8877.947 grad(E)=34.857 E(BOND)=2213.592 E(ANGL)=2058.865 | | E(DIHE)=1503.342 E(IMPR)=234.557 E(VDW )=282.485 E(ELEC)=-15222.527 | | E(HARM)=0.000 E(CDIH)=16.184 E(NCS )=0.000 E(NOE )=35.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.679 E(kin)=53.077 temperature=3.691 | | Etotal =82.186 grad(E)=0.468 E(BOND)=27.371 E(ANGL)=42.090 | | E(DIHE)=8.251 E(IMPR)=8.088 E(VDW )=30.112 E(ELEC)=100.834 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=6.453 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-1272.875 E(kin)=7196.695 temperature=500.489 | | Etotal =-8469.570 grad(E)=35.279 E(BOND)=2266.362 E(ANGL)=2054.763 | | E(DIHE)=1579.177 E(IMPR)=233.700 E(VDW )=429.927 E(ELEC)=-15083.200 | | E(HARM)=0.000 E(CDIH)=17.203 E(NCS )=0.000 E(NOE )=32.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=451.940 E(kin)=53.452 temperature=3.717 | | Etotal =448.855 grad(E)=0.628 E(BOND)=79.148 E(ANGL)=49.606 | | E(DIHE)=73.420 E(IMPR)=16.909 E(VDW )=114.071 E(ELEC)=252.205 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=6.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1678.105 E(kin)=7143.722 temperature=496.805 | | Etotal =-8821.827 grad(E)=35.337 E(BOND)=2205.479 E(ANGL)=2042.489 | | E(DIHE)=1517.544 E(IMPR)=236.221 E(VDW )=187.819 E(ELEC)=-15066.465 | | E(HARM)=0.000 E(CDIH)=11.876 E(NCS )=0.000 E(NOE )=43.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1608.991 E(kin)=7202.543 temperature=500.896 | | Etotal =-8811.534 grad(E)=34.915 E(BOND)=2215.846 E(ANGL)=1982.212 | | E(DIHE)=1508.873 E(IMPR)=230.482 E(VDW )=278.061 E(ELEC)=-15075.371 | | E(HARM)=0.000 E(CDIH)=15.973 E(NCS )=0.000 E(NOE )=32.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.376 E(kin)=57.249 temperature=3.981 | | Etotal =79.515 grad(E)=0.507 E(BOND)=39.268 E(ANGL)=46.727 | | E(DIHE)=10.245 E(IMPR)=7.259 E(VDW )=42.665 E(ELEC)=24.530 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=5.257 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1286.320 E(kin)=7196.929 temperature=500.506 | | Etotal =-8483.249 grad(E)=35.264 E(BOND)=2264.341 E(ANGL)=2051.861 | | E(DIHE)=1576.365 E(IMPR)=233.571 E(VDW )=423.852 E(ELEC)=-15082.887 | | E(HARM)=0.000 E(CDIH)=17.153 E(NCS )=0.000 E(NOE )=32.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=447.794 E(kin)=53.621 temperature=3.729 | | Etotal =445.147 grad(E)=0.628 E(BOND)=78.572 E(ANGL)=51.495 | | E(DIHE)=73.272 E(IMPR)=16.643 E(VDW )=115.975 E(ELEC)=247.163 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=6.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1623.133 E(kin)=7224.635 temperature=502.433 | | Etotal =-8847.768 grad(E)=34.892 E(BOND)=2200.696 E(ANGL)=2038.680 | | E(DIHE)=1547.290 E(IMPR)=228.986 E(VDW )=283.930 E(ELEC)=-15210.596 | | E(HARM)=0.000 E(CDIH)=18.207 E(NCS )=0.000 E(NOE )=45.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1666.322 E(kin)=7184.615 temperature=499.649 | | Etotal =-8850.936 grad(E)=34.786 E(BOND)=2206.528 E(ANGL)=2034.290 | | E(DIHE)=1535.764 E(IMPR)=226.166 E(VDW )=193.539 E(ELEC)=-15108.092 | | E(HARM)=0.000 E(CDIH)=18.637 E(NCS )=0.000 E(NOE )=42.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.476 E(kin)=42.339 temperature=2.944 | | Etotal =53.071 grad(E)=0.433 E(BOND)=30.257 E(ANGL)=39.720 | | E(DIHE)=9.495 E(IMPR)=4.643 E(VDW )=62.067 E(ELEC)=39.883 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=5.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1300.935 E(kin)=7196.455 temperature=500.473 | | Etotal =-8497.391 grad(E)=35.246 E(BOND)=2262.118 E(ANGL)=2051.185 | | E(DIHE)=1574.803 E(IMPR)=233.287 E(VDW )=414.994 E(ELEC)=-15083.857 | | E(HARM)=0.000 E(CDIH)=17.211 E(NCS )=0.000 E(NOE )=32.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=445.170 E(kin)=53.284 temperature=3.706 | | Etotal =442.315 grad(E)=0.628 E(BOND)=78.070 E(ANGL)=51.204 | | E(DIHE)=72.296 E(IMPR)=16.407 E(VDW )=122.649 E(ELEC)=242.538 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=6.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1584.494 E(kin)=7204.636 temperature=501.042 | | Etotal =-8789.130 grad(E)=34.440 E(BOND)=2201.829 E(ANGL)=2085.042 | | E(DIHE)=1540.028 E(IMPR)=234.046 E(VDW )=302.150 E(ELEC)=-15200.379 | | E(HARM)=0.000 E(CDIH)=11.574 E(NCS )=0.000 E(NOE )=36.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1666.536 E(kin)=7182.401 temperature=499.495 | | Etotal =-8848.937 grad(E)=34.712 E(BOND)=2201.672 E(ANGL)=2061.798 | | E(DIHE)=1547.272 E(IMPR)=237.261 E(VDW )=267.183 E(ELEC)=-15209.501 | | E(HARM)=0.000 E(CDIH)=16.185 E(NCS )=0.000 E(NOE )=29.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.648 E(kin)=47.471 temperature=3.301 | | Etotal =68.074 grad(E)=0.264 E(BOND)=32.150 E(ANGL)=52.165 | | E(DIHE)=12.265 E(IMPR)=5.383 E(VDW )=30.279 E(ELEC)=17.633 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=4.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1314.476 E(kin)=7195.935 temperature=500.437 | | Etotal =-8510.411 grad(E)=35.226 E(BOND)=2259.879 E(ANGL)=2051.578 | | E(DIHE)=1573.784 E(IMPR)=233.434 E(VDW )=409.519 E(ELEC)=-15088.510 | | E(HARM)=0.000 E(CDIH)=17.173 E(NCS )=0.000 E(NOE )=32.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=442.351 E(kin)=53.146 temperature=3.696 | | Etotal =439.290 grad(E)=0.627 E(BOND)=77.703 E(ANGL)=51.279 | | E(DIHE)=71.174 E(IMPR)=16.151 E(VDW )=123.688 E(ELEC)=239.208 | | E(HARM)=0.000 E(CDIH)=4.990 E(NCS )=0.000 E(NOE )=6.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1742.681 E(kin)=7240.732 temperature=503.552 | | Etotal =-8983.413 grad(E)=34.462 E(BOND)=2187.014 E(ANGL)=2036.445 | | E(DIHE)=1555.706 E(IMPR)=213.417 E(VDW )=298.582 E(ELEC)=-15319.474 | | E(HARM)=0.000 E(CDIH)=16.178 E(NCS )=0.000 E(NOE )=28.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1661.144 E(kin)=7210.565 temperature=501.454 | | Etotal =-8871.709 grad(E)=34.777 E(BOND)=2198.191 E(ANGL)=2056.892 | | E(DIHE)=1540.771 E(IMPR)=233.218 E(VDW )=316.371 E(ELEC)=-15267.079 | | E(HARM)=0.000 E(CDIH)=18.077 E(NCS )=0.000 E(NOE )=31.849 | | 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)=54.617 E(kin)=37.474 temperature=2.606 | | Etotal =64.958 grad(E)=0.288 E(BOND)=33.632 E(ANGL)=34.878 | | E(DIHE)=10.562 E(IMPR)=8.486 E(VDW )=16.469 E(ELEC)=58.378 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=5.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1326.857 E(kin)=7196.457 temperature=500.473 | | Etotal =-8523.314 grad(E)=35.210 E(BOND)=2257.676 E(ANGL)=2051.768 | | E(DIHE)=1572.605 E(IMPR)=233.426 E(VDW )=406.193 E(ELEC)=-15094.888 | | E(HARM)=0.000 E(CDIH)=17.205 E(NCS )=0.000 E(NOE )=32.701 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=439.239 E(kin)=52.737 temperature=3.668 | | Etotal =436.726 grad(E)=0.623 E(BOND)=77.418 E(ANGL)=50.794 | | E(DIHE)=70.188 E(IMPR)=15.941 E(VDW )=122.723 E(ELEC)=237.480 | | E(HARM)=0.000 E(CDIH)=4.953 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 580686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1832.659 E(kin)=7153.246 temperature=497.468 | | Etotal =-8985.905 grad(E)=34.841 E(BOND)=2232.700 E(ANGL)=2071.325 | | E(DIHE)=1539.474 E(IMPR)=218.422 E(VDW )=311.906 E(ELEC)=-15412.341 | | E(HARM)=0.000 E(CDIH)=13.017 E(NCS )=0.000 E(NOE )=39.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1740.063 E(kin)=7200.010 temperature=500.720 | | Etotal =-8940.074 grad(E)=34.720 E(BOND)=2200.178 E(ANGL)=2040.753 | | E(DIHE)=1542.721 E(IMPR)=220.893 E(VDW )=271.898 E(ELEC)=-15263.238 | | E(HARM)=0.000 E(CDIH)=17.077 E(NCS )=0.000 E(NOE )=29.644 | | 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 50 steps ----------------------- | E(kin)+E(total)=62.156 E(kin)=52.553 temperature=3.655 | | Etotal =83.333 grad(E)=0.218 E(BOND)=51.891 E(ANGL)=36.766 | | E(DIHE)=8.913 E(IMPR)=9.383 E(VDW )=12.648 E(ELEC)=84.837 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=5.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1341.105 E(kin)=7196.580 temperature=500.481 | | Etotal =-8537.685 grad(E)=35.193 E(BOND)=2255.693 E(ANGL)=2051.388 | | E(DIHE)=1571.574 E(IMPR)=232.994 E(VDW )=401.562 E(ELEC)=-15100.693 | | E(HARM)=0.000 E(CDIH)=17.200 E(NCS )=0.000 E(NOE )=32.596 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=438.288 E(kin)=52.735 temperature=3.667 | | Etotal =436.091 grad(E)=0.620 E(BOND)=77.394 E(ANGL)=50.416 | | E(DIHE)=69.202 E(IMPR)=15.925 E(VDW )=123.075 E(ELEC)=235.889 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=6.280 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1792.424 E(kin)=7178.731 temperature=499.240 | | Etotal =-8971.155 grad(E)=34.530 E(BOND)=2250.179 E(ANGL)=2011.901 | | E(DIHE)=1525.287 E(IMPR)=219.263 E(VDW )=328.460 E(ELEC)=-15357.160 | | E(HARM)=0.000 E(CDIH)=18.871 E(NCS )=0.000 E(NOE )=32.043 | | 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)=-1801.543 E(kin)=7184.612 temperature=499.649 | | Etotal =-8986.156 grad(E)=34.662 E(BOND)=2202.170 E(ANGL)=2037.691 | | E(DIHE)=1527.473 E(IMPR)=219.727 E(VDW )=364.305 E(ELEC)=-15389.695 | | E(HARM)=0.000 E(CDIH)=17.003 E(NCS )=0.000 E(NOE )=35.171 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.182 E(kin)=23.858 temperature=1.659 | | Etotal =28.580 grad(E)=0.187 E(BOND)=43.219 E(ANGL)=30.620 | | E(DIHE)=4.265 E(IMPR)=5.253 E(VDW )=23.049 E(ELEC)=45.932 | | E(HARM)=0.000 E(CDIH)=3.917 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1356.453 E(kin)=7196.181 temperature=500.454 | | Etotal =-8552.634 grad(E)=35.175 E(BOND)=2253.909 E(ANGL)=2050.932 | | E(DIHE)=1570.104 E(IMPR)=232.552 E(VDW )=400.320 E(ELEC)=-15110.326 | | E(HARM)=0.000 E(CDIH)=17.194 E(NCS )=0.000 E(NOE )=32.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=438.790 E(kin)=52.075 temperature=3.622 | | Etotal =436.284 grad(E)=0.618 E(BOND)=77.102 E(ANGL)=49.943 | | E(DIHE)=68.503 E(IMPR)=15.867 E(VDW )=121.264 E(ELEC)=237.803 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=6.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1760.263 E(kin)=7245.778 temperature=503.903 | | Etotal =-9006.041 grad(E)=34.528 E(BOND)=2277.655 E(ANGL)=1998.542 | | E(DIHE)=1492.605 E(IMPR)=226.421 E(VDW )=316.474 E(ELEC)=-15365.525 | | E(HARM)=0.000 E(CDIH)=14.144 E(NCS )=0.000 E(NOE )=33.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1745.971 E(kin)=7188.017 temperature=499.886 | | Etotal =-8933.988 grad(E)=34.772 E(BOND)=2211.836 E(ANGL)=2017.377 | | E(DIHE)=1513.067 E(IMPR)=223.688 E(VDW )=367.661 E(ELEC)=-15321.632 | | E(HARM)=0.000 E(CDIH)=17.603 E(NCS )=0.000 E(NOE )=36.413 | | 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 50 steps ----------------------- | E(kin)+E(total)=47.236 E(kin)=49.462 temperature=3.440 | | Etotal =64.274 grad(E)=0.290 E(BOND)=39.941 E(ANGL)=37.113 | | E(DIHE)=12.790 E(IMPR)=5.603 E(VDW )=44.232 E(ELEC)=46.694 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=4.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1369.018 E(kin)=7195.918 temperature=500.435 | | Etotal =-8564.936 grad(E)=35.162 E(BOND)=2252.552 E(ANGL)=2049.849 | | E(DIHE)=1568.264 E(IMPR)=232.266 E(VDW )=399.266 E(ELEC)=-15117.142 | | E(HARM)=0.000 E(CDIH)=17.207 E(NCS )=0.000 E(NOE )=32.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=437.189 E(kin)=52.013 temperature=3.617 | | Etotal =434.600 grad(E)=0.615 E(BOND)=76.549 E(ANGL)=49.934 | | E(DIHE)=68.177 E(IMPR)=15.719 E(VDW )=119.696 E(ELEC)=237.045 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=6.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1744.120 E(kin)=7219.640 temperature=502.085 | | Etotal =-8963.760 grad(E)=34.612 E(BOND)=2282.833 E(ANGL)=1968.492 | | E(DIHE)=1473.506 E(IMPR)=235.114 E(VDW )=279.998 E(ELEC)=-15252.077 | | E(HARM)=0.000 E(CDIH)=26.550 E(NCS )=0.000 E(NOE )=21.823 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1744.874 E(kin)=7186.368 temperature=499.771 | | Etotal =-8931.241 grad(E)=34.741 E(BOND)=2205.519 E(ANGL)=2019.301 | | E(DIHE)=1491.280 E(IMPR)=225.487 E(VDW )=302.116 E(ELEC)=-15228.183 | | E(HARM)=0.000 E(CDIH)=21.381 E(NCS )=0.000 E(NOE )=31.858 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.965 E(kin)=31.788 temperature=2.211 | | Etotal =38.584 grad(E)=0.278 E(BOND)=44.691 E(ANGL)=33.640 | | E(DIHE)=7.233 E(IMPR)=7.830 E(VDW )=15.178 E(ELEC)=34.346 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=8.169 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-1380.764 E(kin)=7195.619 temperature=500.415 | | Etotal =-8576.383 grad(E)=35.149 E(BOND)=2251.082 E(ANGL)=2048.895 | | E(DIHE)=1565.859 E(IMPR)=232.054 E(VDW )=396.230 E(ELEC)=-15120.612 | | E(HARM)=0.000 E(CDIH)=17.337 E(NCS )=0.000 E(NOE )=32.772 | | 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 1600 steps ----------------------- | E(kin)+E(total)=435.265 E(kin)=51.528 temperature=3.583 | | Etotal =432.531 grad(E)=0.611 E(BOND)=76.197 E(ANGL)=49.791 | | E(DIHE)=68.439 E(IMPR)=15.578 E(VDW )=119.048 E(ELEC)=234.189 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=6.357 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1694.856 E(kin)=7215.737 temperature=501.814 | | Etotal =-8910.594 grad(E)=34.348 E(BOND)=2187.497 E(ANGL)=1962.698 | | E(DIHE)=1490.981 E(IMPR)=216.713 E(VDW )=288.616 E(ELEC)=-15104.387 | | E(HARM)=0.000 E(CDIH)=23.223 E(NCS )=0.000 E(NOE )=24.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1732.061 E(kin)=7182.522 temperature=499.504 | | Etotal =-8914.583 grad(E)=34.762 E(BOND)=2207.963 E(ANGL)=2029.308 | | E(DIHE)=1478.836 E(IMPR)=221.192 E(VDW )=276.297 E(ELEC)=-15177.908 | | E(HARM)=0.000 E(CDIH)=19.321 E(NCS )=0.000 E(NOE )=30.408 | | 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)=34.147 E(kin)=42.830 temperature=2.979 | | Etotal =55.751 grad(E)=0.332 E(BOND)=41.740 E(ANGL)=34.470 | | E(DIHE)=7.665 E(IMPR)=4.313 E(VDW )=17.235 E(ELEC)=28.994 | | E(HARM)=0.000 E(CDIH)=6.692 E(NCS )=0.000 E(NOE )=7.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1391.409 E(kin)=7195.222 temperature=500.387 | | Etotal =-8586.632 grad(E)=35.137 E(BOND)=2249.775 E(ANGL)=2048.301 | | E(DIHE)=1563.222 E(IMPR)=231.725 E(VDW )=392.596 E(ELEC)=-15122.349 | | E(HARM)=0.000 E(CDIH)=17.398 E(NCS )=0.000 E(NOE )=32.701 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=432.870 E(kin)=51.335 temperature=3.570 | | Etotal =429.964 grad(E)=0.608 E(BOND)=75.746 E(ANGL)=49.511 | | E(DIHE)=69.038 E(IMPR)=15.471 E(VDW )=119.057 E(ELEC)=230.878 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=6.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1683.073 E(kin)=7155.399 temperature=497.618 | | Etotal =-8838.472 grad(E)=34.769 E(BOND)=2162.439 E(ANGL)=1997.587 | | E(DIHE)=1535.688 E(IMPR)=226.645 E(VDW )=271.991 E(ELEC)=-15096.614 | | E(HARM)=0.000 E(CDIH)=23.276 E(NCS )=0.000 E(NOE )=40.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1636.516 E(kin)=7187.505 temperature=499.850 | | Etotal =-8824.020 grad(E)=34.904 E(BOND)=2212.947 E(ANGL)=2028.555 | | E(DIHE)=1509.772 E(IMPR)=220.348 E(VDW )=243.636 E(ELEC)=-15088.827 | | E(HARM)=0.000 E(CDIH)=19.517 E(NCS )=0.000 E(NOE )=30.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.834 E(kin)=48.245 temperature=3.355 | | Etotal =60.337 grad(E)=0.216 E(BOND)=45.955 E(ANGL)=52.551 | | E(DIHE)=8.897 E(IMPR)=2.883 E(VDW )=17.299 E(ELEC)=48.115 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=6.382 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1398.618 E(kin)=7194.995 temperature=500.371 | | Etotal =-8593.614 grad(E)=35.130 E(BOND)=2248.692 E(ANGL)=2047.720 | | E(DIHE)=1561.649 E(IMPR)=231.390 E(VDW )=388.215 E(ELEC)=-15121.363 | | E(HARM)=0.000 E(CDIH)=17.460 E(NCS )=0.000 E(NOE )=32.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=428.532 E(kin)=51.264 temperature=3.565 | | Etotal =425.614 grad(E)=0.602 E(BOND)=75.296 E(ANGL)=49.715 | | E(DIHE)=68.629 E(IMPR)=15.371 E(VDW )=119.999 E(ELEC)=227.677 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=6.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1641.309 E(kin)=7231.838 temperature=502.933 | | Etotal =-8873.147 grad(E)=34.847 E(BOND)=2228.961 E(ANGL)=1970.198 | | E(DIHE)=1521.171 E(IMPR)=232.447 E(VDW )=248.909 E(ELEC)=-15113.171 | | E(HARM)=0.000 E(CDIH)=9.782 E(NCS )=0.000 E(NOE )=28.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1566.010 E(kin)=7187.972 temperature=499.883 | | Etotal =-8753.982 grad(E)=34.996 E(BOND)=2222.711 E(ANGL)=2000.637 | | E(DIHE)=1523.699 E(IMPR)=230.548 E(VDW )=237.859 E(ELEC)=-15017.751 | | E(HARM)=0.000 E(CDIH)=16.024 E(NCS )=0.000 E(NOE )=32.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.275 E(kin)=51.789 temperature=3.602 | | Etotal =65.973 grad(E)=0.205 E(BOND)=39.067 E(ANGL)=28.148 | | E(DIHE)=5.536 E(IMPR)=6.724 E(VDW )=38.812 E(ELEC)=104.848 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=5.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1403.401 E(kin)=7194.795 temperature=500.357 | | Etotal =-8598.196 grad(E)=35.127 E(BOND)=2247.950 E(ANGL)=2046.375 | | E(DIHE)=1560.565 E(IMPR)=231.366 E(VDW )=383.919 E(ELEC)=-15118.402 | | E(HARM)=0.000 E(CDIH)=17.419 E(NCS )=0.000 E(NOE )=32.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=423.377 E(kin)=51.292 temperature=3.567 | | Etotal =420.488 grad(E)=0.595 E(BOND)=74.632 E(ANGL)=49.851 | | E(DIHE)=67.943 E(IMPR)=15.193 E(VDW )=121.074 E(ELEC)=225.761 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=6.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1648.693 E(kin)=7249.101 temperature=504.134 | | Etotal =-8897.793 grad(E)=34.828 E(BOND)=2217.981 E(ANGL)=1994.062 | | E(DIHE)=1509.053 E(IMPR)=235.347 E(VDW )=204.459 E(ELEC)=-15096.998 | | E(HARM)=0.000 E(CDIH)=8.911 E(NCS )=0.000 E(NOE )=29.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1670.816 E(kin)=7190.079 temperature=500.029 | | Etotal =-8860.895 grad(E)=34.875 E(BOND)=2207.186 E(ANGL)=2001.855 | | E(DIHE)=1515.655 E(IMPR)=230.694 E(VDW )=204.373 E(ELEC)=-15064.821 | | E(HARM)=0.000 E(CDIH)=16.256 E(NCS )=0.000 E(NOE )=27.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.786 E(kin)=33.275 temperature=2.314 | | Etotal =38.129 grad(E)=0.225 E(BOND)=41.491 E(ANGL)=37.154 | | E(DIHE)=5.830 E(IMPR)=6.240 E(VDW )=18.647 E(ELEC)=29.965 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=3.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1410.829 E(kin)=7194.664 temperature=500.348 | | Etotal =-8605.493 grad(E)=35.120 E(BOND)=2246.818 E(ANGL)=2045.139 | | E(DIHE)=1559.318 E(IMPR)=231.347 E(VDW )=378.932 E(ELEC)=-15116.914 | | E(HARM)=0.000 E(CDIH)=17.387 E(NCS )=0.000 E(NOE )=32.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=419.778 E(kin)=50.884 temperature=3.539 | | Etotal =416.897 grad(E)=0.589 E(BOND)=74.215 E(ANGL)=50.079 | | E(DIHE)=67.405 E(IMPR)=15.017 E(VDW )=123.012 E(ELEC)=222.833 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=6.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1574.299 E(kin)=7226.577 temperature=502.568 | | Etotal =-8800.876 grad(E)=34.926 E(BOND)=2190.600 E(ANGL)=1914.353 | | E(DIHE)=1501.159 E(IMPR)=232.577 E(VDW )=266.076 E(ELEC)=-14953.050 | | E(HARM)=0.000 E(CDIH)=16.335 E(NCS )=0.000 E(NOE )=31.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1629.195 E(kin)=7180.854 temperature=499.388 | | Etotal =-8810.048 grad(E)=34.912 E(BOND)=2211.696 E(ANGL)=1987.772 | | E(DIHE)=1508.716 E(IMPR)=231.840 E(VDW )=234.637 E(ELEC)=-15030.577 | | E(HARM)=0.000 E(CDIH)=17.274 E(NCS )=0.000 E(NOE )=28.593 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.070 E(kin)=42.584 temperature=2.961 | | Etotal =60.834 grad(E)=0.296 E(BOND)=44.267 E(ANGL)=36.006 | | E(DIHE)=6.033 E(IMPR)=8.723 E(VDW )=15.909 E(ELEC)=46.409 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=4.073 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-1416.731 E(kin)=7194.290 temperature=500.322 | | Etotal =-8611.021 grad(E)=35.114 E(BOND)=2245.868 E(ANGL)=2043.588 | | E(DIHE)=1557.950 E(IMPR)=231.361 E(VDW )=375.032 E(ELEC)=-15114.581 | | E(HARM)=0.000 E(CDIH)=17.384 E(NCS )=0.000 E(NOE )=32.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=415.641 E(kin)=50.727 temperature=3.528 | | Etotal =412.681 grad(E)=0.584 E(BOND)=73.786 E(ANGL)=50.614 | | E(DIHE)=67.000 E(IMPR)=14.882 E(VDW )=123.602 E(ELEC)=220.379 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=6.357 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1638.934 E(kin)=7197.616 temperature=500.554 | | Etotal =-8836.550 grad(E)=34.912 E(BOND)=2201.224 E(ANGL)=1995.929 | | E(DIHE)=1538.339 E(IMPR)=219.860 E(VDW )=143.629 E(ELEC)=-14986.239 | | E(HARM)=0.000 E(CDIH)=18.964 E(NCS )=0.000 E(NOE )=31.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1621.626 E(kin)=7196.220 temperature=500.456 | | Etotal =-8817.846 grad(E)=34.976 E(BOND)=2226.512 E(ANGL)=1967.907 | | E(DIHE)=1519.622 E(IMPR)=231.231 E(VDW )=244.292 E(ELEC)=-15063.375 | | E(HARM)=0.000 E(CDIH)=15.217 E(NCS )=0.000 E(NOE )=40.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.024 E(kin)=33.503 temperature=2.330 | | Etotal =42.910 grad(E)=0.216 E(BOND)=37.049 E(ANGL)=43.727 | | E(DIHE)=11.728 E(IMPR)=10.886 E(VDW )=43.739 E(ELEC)=41.501 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=5.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1422.123 E(kin)=7194.341 temperature=500.326 | | Etotal =-8616.464 grad(E)=35.110 E(BOND)=2245.359 E(ANGL)=2041.596 | | E(DIHE)=1556.941 E(IMPR)=231.357 E(VDW )=371.591 E(ELEC)=-15113.233 | | E(HARM)=0.000 E(CDIH)=17.327 E(NCS )=0.000 E(NOE )=32.597 | | 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 1900 steps ----------------------- | E(kin)+E(total)=411.478 E(kin)=50.350 temperature=3.502 | | Etotal =408.618 grad(E)=0.578 E(BOND)=73.122 E(ANGL)=51.879 | | E(DIHE)=66.423 E(IMPR)=14.790 E(VDW )=123.950 E(ELEC)=217.719 | | E(HARM)=0.000 E(CDIH)=5.100 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 574464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1563.660 E(kin)=7187.580 temperature=499.856 | | Etotal =-8751.240 grad(E)=35.364 E(BOND)=2228.974 E(ANGL)=1933.464 | | E(DIHE)=1507.215 E(IMPR)=221.443 E(VDW )=274.025 E(ELEC)=-14964.538 | | E(HARM)=0.000 E(CDIH)=19.629 E(NCS )=0.000 E(NOE )=28.547 | | 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)=-1643.840 E(kin)=7181.794 temperature=499.453 | | Etotal =-8825.634 grad(E)=34.956 E(BOND)=2216.509 E(ANGL)=1988.322 | | E(DIHE)=1515.269 E(IMPR)=221.285 E(VDW )=174.633 E(ELEC)=-14988.793 | | E(HARM)=0.000 E(CDIH)=18.329 E(NCS )=0.000 E(NOE )=28.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.343 E(kin)=38.789 temperature=2.698 | | Etotal =52.005 grad(E)=0.233 E(BOND)=43.120 E(ANGL)=36.847 | | E(DIHE)=8.780 E(IMPR)=10.603 E(VDW )=49.486 E(ELEC)=29.711 | | E(HARM)=0.000 E(CDIH)=4.736 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1427.808 E(kin)=7194.020 temperature=500.303 | | Etotal =-8621.827 grad(E)=35.106 E(BOND)=2244.619 E(ANGL)=2040.230 | | E(DIHE)=1555.873 E(IMPR)=231.099 E(VDW )=366.541 E(ELEC)=-15110.042 | | E(HARM)=0.000 E(CDIH)=17.352 E(NCS )=0.000 E(NOE )=32.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=407.702 E(kin)=50.126 temperature=3.486 | | Etotal =404.784 grad(E)=0.572 E(BOND)=72.651 E(ANGL)=52.231 | | E(DIHE)=65.911 E(IMPR)=14.784 E(VDW )=126.498 E(ELEC)=215.860 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=6.456 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1715.135 E(kin)=7207.127 temperature=501.215 | | Etotal =-8922.262 grad(E)=34.680 E(BOND)=2184.375 E(ANGL)=1979.317 | | E(DIHE)=1491.493 E(IMPR)=225.284 E(VDW )=322.459 E(ELEC)=-15167.098 | | E(HARM)=0.000 E(CDIH)=9.558 E(NCS )=0.000 E(NOE )=32.350 | | 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)=-1582.018 E(kin)=7207.948 temperature=501.272 | | Etotal =-8789.965 grad(E)=34.953 E(BOND)=2223.131 E(ANGL)=2018.299 | | E(DIHE)=1496.920 E(IMPR)=230.211 E(VDW )=286.895 E(ELEC)=-15089.577 | | E(HARM)=0.000 E(CDIH)=14.928 E(NCS )=0.000 E(NOE )=29.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.185 E(kin)=53.192 temperature=3.699 | | Etotal =92.031 grad(E)=0.286 E(BOND)=39.470 E(ANGL)=46.177 | | E(DIHE)=8.114 E(IMPR)=5.216 E(VDW )=17.787 E(ELEC)=79.038 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=5.044 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1431.663 E(kin)=7194.368 temperature=500.328 | | Etotal =-8626.031 grad(E)=35.103 E(BOND)=2244.082 E(ANGL)=2039.682 | | E(DIHE)=1554.399 E(IMPR)=231.077 E(VDW )=364.550 E(ELEC)=-15109.531 | | E(HARM)=0.000 E(CDIH)=17.292 E(NCS )=0.000 E(NOE )=32.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=403.417 E(kin)=50.252 temperature=3.495 | | Etotal =400.817 grad(E)=0.567 E(BOND)=72.087 E(ANGL)=52.201 | | E(DIHE)=65.742 E(IMPR)=14.622 E(VDW )=125.555 E(ELEC)=213.534 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=6.445 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4824 SELRPN: 0 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 velocity [A/ps] : -0.00771 -0.01764 0.00363 ang. mom. [amu A/ps] : 292599.46007-243771.03939 45984.34347 kin. ener. [Kcal/mol] : 0.11062 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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 12544 exclusions, 4287 interactions(1-4) and 8257 GB exclusions NBONDS: found 573103 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)=-570.823 E(kin)=7249.380 temperature=504.153 | | Etotal =-7820.202 grad(E)=34.197 E(BOND)=2141.432 E(ANGL)=2039.877 | | E(DIHE)=2485.822 E(IMPR)=315.398 E(VDW )=322.459 E(ELEC)=-15167.098 | | E(HARM)=0.000 E(CDIH)=9.558 E(NCS )=0.000 E(NOE )=32.350 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-619.626 E(kin)=7309.883 temperature=508.361 | | Etotal =-7929.509 grad(E)=34.838 E(BOND)=2174.952 E(ANGL)=2000.740 | | E(DIHE)=2357.461 E(IMPR)=283.162 E(VDW )=314.756 E(ELEC)=-15110.909 | | E(HARM)=0.000 E(CDIH)=13.836 E(NCS )=0.000 E(NOE )=36.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-557.731 E(kin)=7198.978 temperature=500.648 | | Etotal =-7756.708 grad(E)=35.480 E(BOND)=2268.865 E(ANGL)=2087.107 | | E(DIHE)=2383.690 E(IMPR)=294.924 E(VDW )=307.581 E(ELEC)=-15153.219 | | E(HARM)=0.000 E(CDIH)=19.043 E(NCS )=0.000 E(NOE )=35.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.789 E(kin)=64.578 temperature=4.491 | | Etotal =77.349 grad(E)=0.618 E(BOND)=47.691 E(ANGL)=60.773 | | E(DIHE)=33.247 E(IMPR)=11.335 E(VDW )=20.697 E(ELEC)=46.038 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=9.117 | | 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 574055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-594.434 E(kin)=7251.216 temperature=504.281 | | Etotal =-7845.650 grad(E)=35.439 E(BOND)=2265.978 E(ANGL)=2092.335 | | E(DIHE)=2352.437 E(IMPR)=271.630 E(VDW )=267.783 E(ELEC)=-15153.846 | | E(HARM)=0.000 E(CDIH)=20.291 E(NCS )=0.000 E(NOE )=37.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-661.319 E(kin)=7187.704 temperature=499.864 | | Etotal =-7849.022 grad(E)=35.335 E(BOND)=2263.603 E(ANGL)=2038.430 | | E(DIHE)=2356.246 E(IMPR)=269.476 E(VDW )=281.462 E(ELEC)=-15110.431 | | E(HARM)=0.000 E(CDIH)=21.313 E(NCS )=0.000 E(NOE )=30.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.954 E(kin)=68.619 temperature=4.772 | | Etotal =83.063 grad(E)=0.563 E(BOND)=52.166 E(ANGL)=52.764 | | E(DIHE)=8.216 E(IMPR)=5.975 E(VDW )=19.259 E(ELEC)=32.873 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=7.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-609.525 E(kin)=7193.341 temperature=500.256 | | Etotal =-7802.865 grad(E)=35.407 E(BOND)=2266.234 E(ANGL)=2062.769 | | E(DIHE)=2369.968 E(IMPR)=282.200 E(VDW )=294.522 E(ELEC)=-15131.825 | | E(HARM)=0.000 E(CDIH)=20.178 E(NCS )=0.000 E(NOE )=33.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=64.090 E(kin)=66.867 temperature=4.650 | | Etotal =92.583 grad(E)=0.596 E(BOND)=50.048 E(ANGL)=61.896 | | E(DIHE)=27.834 E(IMPR)=15.620 E(VDW )=23.879 E(ELEC)=45.362 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=8.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-654.421 E(kin)=7188.347 temperature=499.909 | | Etotal =-7842.767 grad(E)=35.558 E(BOND)=2270.232 E(ANGL)=2032.569 | | E(DIHE)=2312.148 E(IMPR)=275.521 E(VDW )=201.738 E(ELEC)=-14985.846 | | E(HARM)=0.000 E(CDIH)=18.267 E(NCS )=0.000 E(NOE )=32.603 | | 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)=-641.656 E(kin)=7196.163 temperature=500.452 | | Etotal =-7837.819 grad(E)=35.340 E(BOND)=2251.383 E(ANGL)=2047.232 | | E(DIHE)=2331.778 E(IMPR)=278.609 E(VDW )=258.540 E(ELEC)=-15061.693 | | E(HARM)=0.000 E(CDIH)=17.342 E(NCS )=0.000 E(NOE )=38.990 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.766 E(kin)=44.674 temperature=3.107 | | Etotal =48.093 grad(E)=0.380 E(BOND)=43.193 E(ANGL)=45.524 | | E(DIHE)=15.200 E(IMPR)=10.044 E(VDW )=34.193 E(ELEC)=68.422 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=6.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-620.235 E(kin)=7194.282 temperature=500.322 | | Etotal =-7814.517 grad(E)=35.385 E(BOND)=2261.283 E(ANGL)=2057.590 | | E(DIHE)=2357.238 E(IMPR)=281.003 E(VDW )=282.528 E(ELEC)=-15108.448 | | E(HARM)=0.000 E(CDIH)=19.232 E(NCS )=0.000 E(NOE )=35.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=55.659 E(kin)=60.398 temperature=4.200 | | Etotal =82.200 grad(E)=0.534 E(BOND)=48.381 E(ANGL)=57.433 | | E(DIHE)=30.292 E(IMPR)=14.112 E(VDW )=32.520 E(ELEC)=63.446 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=8.547 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-684.091 E(kin)=7241.298 temperature=503.591 | | Etotal =-7925.389 grad(E)=35.350 E(BOND)=2201.967 E(ANGL)=2078.370 | | E(DIHE)=2339.628 E(IMPR)=275.002 E(VDW )=280.349 E(ELEC)=-15156.877 | | E(HARM)=0.000 E(CDIH)=24.442 E(NCS )=0.000 E(NOE )=31.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-677.517 E(kin)=7195.123 temperature=500.380 | | Etotal =-7872.640 grad(E)=35.258 E(BOND)=2242.845 E(ANGL)=2038.471 | | E(DIHE)=2342.140 E(IMPR)=276.866 E(VDW )=196.552 E(ELEC)=-15021.122 | | E(HARM)=0.000 E(CDIH)=19.613 E(NCS )=0.000 E(NOE )=31.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.719 E(kin)=46.517 temperature=3.235 | | Etotal =48.605 grad(E)=0.348 E(BOND)=47.258 E(ANGL)=36.688 | | E(DIHE)=13.622 E(IMPR)=7.343 E(VDW )=44.535 E(ELEC)=52.820 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=1.945 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-634.556 E(kin)=7194.492 temperature=500.336 | | Etotal =-7829.047 grad(E)=35.353 E(BOND)=2256.674 E(ANGL)=2052.810 | | E(DIHE)=2353.464 E(IMPR)=279.969 E(VDW )=261.034 E(ELEC)=-15086.616 | | E(HARM)=0.000 E(CDIH)=19.328 E(NCS )=0.000 E(NOE )=34.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=54.707 E(kin)=57.245 temperature=3.981 | | Etotal =79.320 grad(E)=0.498 E(BOND)=48.761 E(ANGL)=53.656 | | E(DIHE)=27.881 E(IMPR)=12.886 E(VDW )=51.720 E(ELEC)=71.738 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=7.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 velocity [A/ps] : -0.00297 0.05174 -0.04348 ang. mom. [amu A/ps] : 31793.84036-121143.07628 51162.02355 kin. ener. [Kcal/mol] : 1.31916 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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)=-914.021 E(kin)=6880.250 temperature=478.482 | | Etotal =-7794.271 grad(E)=34.911 E(BOND)=2163.144 E(ANGL)=2138.310 | | E(DIHE)=2339.628 E(IMPR)=385.002 E(VDW )=280.349 E(ELEC)=-15156.877 | | E(HARM)=0.000 E(CDIH)=24.442 E(NCS )=0.000 E(NOE )=31.730 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1315.487 E(kin)=6792.674 temperature=472.392 | | Etotal =-8108.161 grad(E)=35.001 E(BOND)=2270.257 E(ANGL)=1935.506 | | E(DIHE)=2323.922 E(IMPR)=306.950 E(VDW )=232.248 E(ELEC)=-15222.136 | | E(HARM)=0.000 E(CDIH)=11.565 E(NCS )=0.000 E(NOE )=33.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1180.231 E(kin)=6878.506 temperature=478.361 | | Etotal =-8058.737 grad(E)=34.933 E(BOND)=2222.803 E(ANGL)=1965.065 | | E(DIHE)=2329.495 E(IMPR)=339.349 E(VDW )=262.261 E(ELEC)=-15229.156 | | E(HARM)=0.000 E(CDIH)=16.450 E(NCS )=0.000 E(NOE )=34.997 | | 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)=129.616 E(kin)=52.791 temperature=3.671 | | Etotal =108.767 grad(E)=0.246 E(BOND)=38.359 E(ANGL)=50.504 | | E(DIHE)=6.997 E(IMPR)=20.401 E(VDW )=25.460 E(ELEC)=37.506 | | E(HARM)=0.000 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=4.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1419.392 E(kin)=6797.409 temperature=472.721 | | Etotal =-8216.801 grad(E)=34.590 E(BOND)=2241.020 E(ANGL)=1950.602 | | E(DIHE)=2335.430 E(IMPR)=272.207 E(VDW )=362.500 E(ELEC)=-15437.654 | | E(HARM)=0.000 E(CDIH)=14.545 E(NCS )=0.000 E(NOE )=44.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1380.766 E(kin)=6843.000 temperature=475.892 | | Etotal =-8223.766 grad(E)=34.608 E(BOND)=2194.668 E(ANGL)=1938.622 | | E(DIHE)=2324.704 E(IMPR)=294.961 E(VDW )=289.002 E(ELEC)=-15315.370 | | E(HARM)=0.000 E(CDIH)=18.681 E(NCS )=0.000 E(NOE )=30.965 | | 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)=49.544 E(kin)=40.250 temperature=2.799 | | Etotal =58.251 grad(E)=0.248 E(BOND)=41.269 E(ANGL)=31.611 | | E(DIHE)=7.706 E(IMPR)=11.007 E(VDW )=35.210 E(ELEC)=61.485 | | E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=6.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1280.499 E(kin)=6860.753 temperature=477.127 | | Etotal =-8141.252 grad(E)=34.770 E(BOND)=2208.735 E(ANGL)=1951.844 | | E(DIHE)=2327.099 E(IMPR)=317.155 E(VDW )=275.632 E(ELEC)=-15272.263 | | E(HARM)=0.000 E(CDIH)=17.566 E(NCS )=0.000 E(NOE )=32.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.289 E(kin)=50.186 temperature=3.490 | | Etotal =120.085 grad(E)=0.295 E(BOND)=42.251 E(ANGL)=44.156 | | E(DIHE)=7.740 E(IMPR)=27.591 E(VDW )=33.507 E(ELEC)=66.722 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=5.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1545.440 E(kin)=6830.321 temperature=475.010 | | Etotal =-8375.761 grad(E)=34.605 E(BOND)=2186.989 E(ANGL)=1895.190 | | E(DIHE)=2297.148 E(IMPR)=310.700 E(VDW )=361.050 E(ELEC)=-15491.402 | | E(HARM)=0.000 E(CDIH)=23.830 E(NCS )=0.000 E(NOE )=40.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1446.796 E(kin)=6847.453 temperature=476.202 | | Etotal =-8294.249 grad(E)=34.488 E(BOND)=2188.735 E(ANGL)=1946.355 | | E(DIHE)=2324.117 E(IMPR)=296.491 E(VDW )=310.001 E(ELEC)=-15413.697 | | E(HARM)=0.000 E(CDIH)=16.971 E(NCS )=0.000 E(NOE )=36.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.854 E(kin)=45.380 temperature=3.156 | | Etotal =79.071 grad(E)=0.259 E(BOND)=38.306 E(ANGL)=38.928 | | E(DIHE)=14.775 E(IMPR)=13.650 E(VDW )=25.438 E(ELEC)=49.119 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=7.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1335.931 E(kin)=6856.320 temperature=476.818 | | Etotal =-8192.251 grad(E)=34.676 E(BOND)=2202.068 E(ANGL)=1950.014 | | E(DIHE)=2326.105 E(IMPR)=310.267 E(VDW )=287.088 E(ELEC)=-15319.408 | | E(HARM)=0.000 E(CDIH)=17.367 E(NCS )=0.000 E(NOE )=34.247 | | 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 150 steps ----------------------- | E(kin)+E(total)=142.631 E(kin)=49.039 temperature=3.410 | | Etotal =129.998 grad(E)=0.313 E(BOND)=42.049 E(ANGL)=42.564 | | E(DIHE)=10.709 E(IMPR)=25.778 E(VDW )=35.024 E(ELEC)=90.649 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=6.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1512.254 E(kin)=6822.958 temperature=474.498 | | Etotal =-8335.212 grad(E)=34.506 E(BOND)=2206.962 E(ANGL)=1912.392 | | E(DIHE)=2328.140 E(IMPR)=305.373 E(VDW )=342.204 E(ELEC)=-15485.574 | | E(HARM)=0.000 E(CDIH)=18.350 E(NCS )=0.000 E(NOE )=36.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1543.171 E(kin)=6825.176 temperature=474.652 | | Etotal =-8368.347 grad(E)=34.426 E(BOND)=2188.734 E(ANGL)=1929.482 | | E(DIHE)=2309.030 E(IMPR)=302.697 E(VDW )=320.999 E(ELEC)=-15472.310 | | E(HARM)=0.000 E(CDIH)=17.353 E(NCS )=0.000 E(NOE )=35.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.959 E(kin)=34.887 temperature=2.426 | | Etotal =39.890 grad(E)=0.208 E(BOND)=35.520 E(ANGL)=34.655 | | E(DIHE)=12.497 E(IMPR)=7.712 E(VDW )=23.175 E(ELEC)=19.911 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=5.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1387.741 E(kin)=6848.534 temperature=476.277 | | Etotal =-8236.275 grad(E)=34.614 E(BOND)=2198.735 E(ANGL)=1944.881 | | E(DIHE)=2321.836 E(IMPR)=308.374 E(VDW )=295.566 E(ELEC)=-15357.633 | | E(HARM)=0.000 E(CDIH)=17.364 E(NCS )=0.000 E(NOE )=34.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.037 E(kin)=47.852 temperature=3.328 | | Etotal =137.429 grad(E)=0.310 E(BOND)=40.925 E(ANGL)=41.690 | | E(DIHE)=13.406 E(IMPR)=22.891 E(VDW )=35.636 E(ELEC)=103.178 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=6.453 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 velocity [A/ps] : -0.00311 0.05842 -0.02142 ang. mom. [amu A/ps] : -18709.34044-122183.69172 219420.44558 kin. ener. [Kcal/mol] : 1.11884 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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)=-1673.436 E(kin)=6529.977 temperature=454.123 | | Etotal =-8203.413 grad(E)=34.044 E(BOND)=2162.231 E(ANGL)=1966.772 | | E(DIHE)=2328.140 E(IMPR)=427.523 E(VDW )=342.204 E(ELEC)=-15485.574 | | E(HARM)=0.000 E(CDIH)=18.350 E(NCS )=0.000 E(NOE )=36.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2115.115 E(kin)=6482.665 temperature=450.833 | | Etotal =-8597.780 grad(E)=33.478 E(BOND)=2186.934 E(ANGL)=1802.777 | | E(DIHE)=2311.000 E(IMPR)=318.115 E(VDW )=236.508 E(ELEC)=-15501.359 | | E(HARM)=0.000 E(CDIH)=6.908 E(NCS )=0.000 E(NOE )=41.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1903.719 E(kin)=6524.272 temperature=453.726 | | Etotal =-8427.991 grad(E)=33.856 E(BOND)=2144.554 E(ANGL)=1876.723 | | E(DIHE)=2319.857 E(IMPR)=361.706 E(VDW )=298.447 E(ELEC)=-15482.701 | | E(HARM)=0.000 E(CDIH)=18.909 E(NCS )=0.000 E(NOE )=34.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.326 E(kin)=39.305 temperature=2.733 | | Etotal =146.782 grad(E)=0.298 E(BOND)=36.092 E(ANGL)=45.682 | | E(DIHE)=8.585 E(IMPR)=26.841 E(VDW )=22.835 E(ELEC)=62.592 | | E(HARM)=0.000 E(CDIH)=5.869 E(NCS )=0.000 E(NOE )=2.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2102.514 E(kin)=6452.660 temperature=448.746 | | Etotal =-8555.174 grad(E)=33.198 E(BOND)=2094.822 E(ANGL)=1860.520 | | E(DIHE)=2313.634 E(IMPR)=331.956 E(VDW )=311.281 E(ELEC)=-15526.766 | | E(HARM)=0.000 E(CDIH)=19.364 E(NCS )=0.000 E(NOE )=40.015 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2108.622 E(kin)=6467.339 temperature=449.767 | | Etotal =-8575.961 grad(E)=33.548 E(BOND)=2111.583 E(ANGL)=1827.309 | | E(DIHE)=2319.830 E(IMPR)=319.954 E(VDW )=283.099 E(ELEC)=-15497.126 | | E(HARM)=0.000 E(CDIH)=17.582 E(NCS )=0.000 E(NOE )=41.808 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.067 E(kin)=31.250 temperature=2.173 | | Etotal =33.072 grad(E)=0.252 E(BOND)=35.349 E(ANGL)=30.953 | | E(DIHE)=8.563 E(IMPR)=6.539 E(VDW )=27.773 E(ELEC)=32.727 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=6.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2006.171 E(kin)=6495.806 temperature=451.747 | | Etotal =-8501.976 grad(E)=33.702 E(BOND)=2128.069 E(ANGL)=1852.016 | | E(DIHE)=2319.843 E(IMPR)=340.830 E(VDW )=290.773 E(ELEC)=-15489.914 | | E(HARM)=0.000 E(CDIH)=18.246 E(NCS )=0.000 E(NOE )=38.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.286 E(kin)=45.509 temperature=3.165 | | Etotal =129.588 grad(E)=0.316 E(BOND)=39.343 E(ANGL)=46.183 | | E(DIHE)=8.574 E(IMPR)=28.590 E(VDW )=26.557 E(ELEC)=50.462 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=6.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2075.128 E(kin)=6539.041 temperature=454.753 | | Etotal =-8614.170 grad(E)=33.503 E(BOND)=2134.462 E(ANGL)=1767.414 | | E(DIHE)=2343.775 E(IMPR)=342.072 E(VDW )=272.427 E(ELEC)=-15525.905 | | E(HARM)=0.000 E(CDIH)=14.207 E(NCS )=0.000 E(NOE )=37.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2090.473 E(kin)=6470.506 temperature=449.987 | | Etotal =-8560.979 grad(E)=33.577 E(BOND)=2125.365 E(ANGL)=1789.394 | | E(DIHE)=2326.318 E(IMPR)=339.122 E(VDW )=313.873 E(ELEC)=-15508.094 | | E(HARM)=0.000 E(CDIH)=15.049 E(NCS )=0.000 E(NOE )=37.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.465 E(kin)=37.115 temperature=2.581 | | Etotal =38.288 grad(E)=0.258 E(BOND)=36.723 E(ANGL)=25.443 | | E(DIHE)=9.432 E(IMPR)=8.382 E(VDW )=27.561 E(ELEC)=34.881 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=5.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2034.271 E(kin)=6487.373 temperature=451.160 | | Etotal =-8521.644 grad(E)=33.661 E(BOND)=2127.167 E(ANGL)=1831.142 | | E(DIHE)=2322.002 E(IMPR)=340.261 E(VDW )=298.473 E(ELEC)=-15495.974 | | E(HARM)=0.000 E(CDIH)=17.180 E(NCS )=0.000 E(NOE )=38.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.156 E(kin)=44.521 temperature=3.096 | | Etotal =111.614 grad(E)=0.304 E(BOND)=38.511 E(ANGL)=50.092 | | E(DIHE)=9.379 E(IMPR)=23.854 E(VDW )=29.017 E(ELEC)=46.654 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=6.137 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2253.529 E(kin)=6521.826 temperature=453.556 | | Etotal =-8775.355 grad(E)=33.259 E(BOND)=2121.873 E(ANGL)=1780.177 | | E(DIHE)=2288.736 E(IMPR)=323.641 E(VDW )=294.424 E(ELEC)=-15638.854 | | E(HARM)=0.000 E(CDIH)=19.107 E(NCS )=0.000 E(NOE )=35.541 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2186.315 E(kin)=6493.032 temperature=451.554 | | Etotal =-8679.347 grad(E)=33.408 E(BOND)=2108.974 E(ANGL)=1790.530 | | E(DIHE)=2326.746 E(IMPR)=333.426 E(VDW )=300.964 E(ELEC)=-15589.651 | | E(HARM)=0.000 E(CDIH)=15.585 E(NCS )=0.000 E(NOE )=34.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.119 E(kin)=33.325 temperature=2.318 | | Etotal =40.313 grad(E)=0.195 E(BOND)=37.647 E(ANGL)=32.123 | | E(DIHE)=15.468 E(IMPR)=7.350 E(VDW )=12.402 E(ELEC)=28.778 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=5.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2072.282 E(kin)=6488.787 temperature=451.258 | | Etotal =-8561.070 grad(E)=33.597 E(BOND)=2122.619 E(ANGL)=1820.989 | | E(DIHE)=2323.188 E(IMPR)=338.552 E(VDW )=299.096 E(ELEC)=-15519.393 | | E(HARM)=0.000 E(CDIH)=16.781 E(NCS )=0.000 E(NOE )=37.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.761 E(kin)=42.074 temperature=2.926 | | Etotal =120.053 grad(E)=0.301 E(BOND)=39.099 E(ANGL)=49.488 | | E(DIHE)=11.402 E(IMPR)=21.190 E(VDW )=25.905 E(ELEC)=59.033 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=6.256 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 velocity [A/ps] : 0.09443 0.02499 -0.04241 ang. mom. [amu A/ps] : 7896.71736-194367.26272 -42429.37720 kin. ener. [Kcal/mol] : 3.26889 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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)=-2488.451 E(kin)=6142.211 temperature=427.156 | | Etotal =-8630.662 grad(E)=32.915 E(BOND)=2083.567 E(ANGL)=1833.721 | | E(DIHE)=2288.736 E(IMPR)=453.097 E(VDW )=294.424 E(ELEC)=-15638.854 | | E(HARM)=0.000 E(CDIH)=19.107 E(NCS )=0.000 E(NOE )=35.541 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2767.992 E(kin)=6111.918 temperature=425.049 | | Etotal =-8879.911 grad(E)=33.066 E(BOND)=2103.274 E(ANGL)=1777.176 | | E(DIHE)=2335.396 E(IMPR)=358.502 E(VDW )=308.782 E(ELEC)=-15809.288 | | E(HARM)=0.000 E(CDIH)=12.167 E(NCS )=0.000 E(NOE )=34.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2624.833 E(kin)=6146.141 temperature=427.429 | | Etotal =-8770.974 grad(E)=32.839 E(BOND)=2061.490 E(ANGL)=1783.229 | | E(DIHE)=2323.599 E(IMPR)=374.634 E(VDW )=300.250 E(ELEC)=-15670.847 | | E(HARM)=0.000 E(CDIH)=15.361 E(NCS )=0.000 E(NOE )=41.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.663 E(kin)=33.523 temperature=2.331 | | Etotal =99.966 grad(E)=0.206 E(BOND)=48.607 E(ANGL)=35.727 | | E(DIHE)=18.481 E(IMPR)=30.100 E(VDW )=18.391 E(ELEC)=74.484 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=4.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2954.029 E(kin)=6120.490 temperature=425.645 | | Etotal =-9074.519 grad(E)=32.566 E(BOND)=2124.169 E(ANGL)=1723.123 | | E(DIHE)=2312.256 E(IMPR)=337.629 E(VDW )=462.603 E(ELEC)=-16069.323 | | E(HARM)=0.000 E(CDIH)=7.975 E(NCS )=0.000 E(NOE )=27.049 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2911.442 E(kin)=6134.027 temperature=426.587 | | Etotal =-9045.469 grad(E)=32.493 E(BOND)=2037.489 E(ANGL)=1751.493 | | E(DIHE)=2325.135 E(IMPR)=342.473 E(VDW )=361.101 E(ELEC)=-15909.062 | | E(HARM)=0.000 E(CDIH)=14.222 E(NCS )=0.000 E(NOE )=31.679 | | 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 50 steps ----------------------- | E(kin)+E(total)=56.617 E(kin)=45.314 temperature=3.151 | | Etotal =54.971 grad(E)=0.338 E(BOND)=42.409 E(ANGL)=29.908 | | E(DIHE)=9.844 E(IMPR)=9.772 E(VDW )=59.576 E(ELEC)=74.559 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=4.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2768.138 E(kin)=6140.084 temperature=427.008 | | Etotal =-8908.222 grad(E)=32.666 E(BOND)=2049.490 E(ANGL)=1767.361 | | E(DIHE)=2324.367 E(IMPR)=358.554 E(VDW )=330.675 E(ELEC)=-15789.955 | | E(HARM)=0.000 E(CDIH)=14.792 E(NCS )=0.000 E(NOE )=36.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.866 E(kin)=40.314 temperature=2.804 | | Etotal =159.199 grad(E)=0.329 E(BOND)=47.166 E(ANGL)=36.568 | | E(DIHE)=14.826 E(IMPR)=27.556 E(VDW )=53.567 E(ELEC)=140.500 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=6.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3056.695 E(kin)=6149.502 temperature=427.663 | | Etotal =-9206.196 grad(E)=32.077 E(BOND)=2051.429 E(ANGL)=1706.807 | | E(DIHE)=2276.743 E(IMPR)=327.815 E(VDW )=449.016 E(ELEC)=-16072.361 | | E(HARM)=0.000 E(CDIH)=6.875 E(NCS )=0.000 E(NOE )=47.479 | | 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)=-3037.778 E(kin)=6123.640 temperature=425.865 | | Etotal =-9161.418 grad(E)=32.315 E(BOND)=2022.393 E(ANGL)=1727.516 | | E(DIHE)=2304.697 E(IMPR)=324.667 E(VDW )=424.237 E(ELEC)=-16017.992 | | E(HARM)=0.000 E(CDIH)=14.003 E(NCS )=0.000 E(NOE )=39.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.771 E(kin)=44.532 temperature=3.097 | | Etotal =44.450 grad(E)=0.308 E(BOND)=43.213 E(ANGL)=30.792 | | E(DIHE)=8.965 E(IMPR)=9.224 E(VDW )=38.139 E(ELEC)=50.983 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=6.462 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2858.018 E(kin)=6134.603 temperature=426.627 | | Etotal =-8992.620 grad(E)=32.549 E(BOND)=2040.457 E(ANGL)=1754.080 | | E(DIHE)=2317.810 E(IMPR)=347.258 E(VDW )=361.862 E(ELEC)=-15865.967 | | E(HARM)=0.000 E(CDIH)=14.529 E(NCS )=0.000 E(NOE )=37.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.759 E(kin)=42.481 temperature=2.954 | | Etotal =178.329 grad(E)=0.362 E(BOND)=47.631 E(ANGL)=39.501 | | E(DIHE)=16.103 E(IMPR)=28.103 E(VDW )=65.902 E(ELEC)=159.945 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=6.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3112.126 E(kin)=6175.340 temperature=429.460 | | Etotal =-9287.466 grad(E)=31.762 E(BOND)=2018.285 E(ANGL)=1664.267 | | E(DIHE)=2308.829 E(IMPR)=351.142 E(VDW )=416.697 E(ELEC)=-16105.650 | | E(HARM)=0.000 E(CDIH)=18.272 E(NCS )=0.000 E(NOE )=40.693 | | 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)=-3084.324 E(kin)=6118.341 temperature=425.496 | | Etotal =-9202.665 grad(E)=32.214 E(BOND)=2014.537 E(ANGL)=1705.586 | | E(DIHE)=2297.087 E(IMPR)=342.734 E(VDW )=387.502 E(ELEC)=-16002.783 | | E(HARM)=0.000 E(CDIH)=13.430 E(NCS )=0.000 E(NOE )=39.243 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.876 E(kin)=38.297 temperature=2.663 | | Etotal =43.363 grad(E)=0.328 E(BOND)=37.097 E(ANGL)=26.109 | | E(DIHE)=12.932 E(IMPR)=9.801 E(VDW )=52.871 E(ELEC)=69.774 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=5.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2914.594 E(kin)=6130.537 temperature=426.344 | | Etotal =-9045.131 grad(E)=32.465 E(BOND)=2033.977 E(ANGL)=1741.956 | | E(DIHE)=2312.629 E(IMPR)=346.127 E(VDW )=368.272 E(ELEC)=-15900.171 | | E(HARM)=0.000 E(CDIH)=14.254 E(NCS )=0.000 E(NOE )=37.823 | | 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 200 steps ----------------------- | E(kin)+E(total)=187.866 E(kin)=42.068 temperature=2.926 | | Etotal =180.536 grad(E)=0.383 E(BOND)=46.600 E(ANGL)=42.209 | | E(DIHE)=17.799 E(IMPR)=24.903 E(VDW )=63.871 E(ELEC)=154.640 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=6.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 velocity [A/ps] : -0.04420 -0.00343 0.02105 ang. mom. [amu A/ps] :-293452.72235 -39180.91990-293564.07172 kin. ener. [Kcal/mol] : 0.69428 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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)=-3331.766 E(kin)=5800.714 temperature=403.407 | | Etotal =-9132.479 grad(E)=31.526 E(BOND)=1982.739 E(ANGL)=1714.342 | | E(DIHE)=2308.829 E(IMPR)=491.599 E(VDW )=416.697 E(ELEC)=-16105.650 | | E(HARM)=0.000 E(CDIH)=18.272 E(NCS )=0.000 E(NOE )=40.693 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3713.562 E(kin)=5758.347 temperature=400.460 | | Etotal =-9471.908 grad(E)=31.458 E(BOND)=1932.199 E(ANGL)=1662.908 | | E(DIHE)=2312.265 E(IMPR)=352.323 E(VDW )=436.439 E(ELEC)=-16210.826 | | E(HARM)=0.000 E(CDIH)=11.081 E(NCS )=0.000 E(NOE )=31.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3522.440 E(kin)=5798.404 temperature=403.246 | | Etotal =-9320.844 grad(E)=31.487 E(BOND)=1932.665 E(ANGL)=1683.731 | | E(DIHE)=2314.880 E(IMPR)=394.668 E(VDW )=432.218 E(ELEC)=-16134.143 | | E(HARM)=0.000 E(CDIH)=13.483 E(NCS )=0.000 E(NOE )=41.654 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.168 E(kin)=46.754 temperature=3.252 | | Etotal =132.407 grad(E)=0.336 E(BOND)=38.325 E(ANGL)=38.278 | | E(DIHE)=6.215 E(IMPR)=30.803 E(VDW )=37.973 E(ELEC)=52.095 | | E(HARM)=0.000 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=4.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3859.501 E(kin)=5687.917 temperature=395.562 | | Etotal =-9547.417 grad(E)=31.540 E(BOND)=1940.114 E(ANGL)=1658.688 | | E(DIHE)=2323.061 E(IMPR)=355.072 E(VDW )=426.494 E(ELEC)=-16305.058 | | E(HARM)=0.000 E(CDIH)=17.799 E(NCS )=0.000 E(NOE )=36.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3787.757 E(kin)=5768.924 temperature=401.196 | | Etotal =-9556.681 grad(E)=31.150 E(BOND)=1906.240 E(ANGL)=1663.190 | | E(DIHE)=2312.326 E(IMPR)=362.893 E(VDW )=403.339 E(ELEC)=-16253.573 | | E(HARM)=0.000 E(CDIH)=18.053 E(NCS )=0.000 E(NOE )=30.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.520 E(kin)=41.322 temperature=2.874 | | Etotal =66.410 grad(E)=0.328 E(BOND)=30.463 E(ANGL)=35.030 | | E(DIHE)=5.858 E(IMPR)=11.343 E(VDW )=26.454 E(ELEC)=39.613 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=6.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3655.099 E(kin)=5783.664 temperature=402.221 | | Etotal =-9438.763 grad(E)=31.318 E(BOND)=1919.452 E(ANGL)=1673.461 | | E(DIHE)=2313.603 E(IMPR)=378.780 E(VDW )=417.778 E(ELEC)=-16193.858 | | E(HARM)=0.000 E(CDIH)=15.768 E(NCS )=0.000 E(NOE )=36.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.450 E(kin)=46.519 temperature=3.235 | | Etotal =157.720 grad(E)=0.372 E(BOND)=37.054 E(ANGL)=38.100 | | E(DIHE)=6.173 E(IMPR)=28.127 E(VDW )=35.768 E(ELEC)=75.548 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=7.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3820.895 E(kin)=5803.871 temperature=403.626 | | Etotal =-9624.766 grad(E)=31.317 E(BOND)=1898.380 E(ANGL)=1646.645 | | E(DIHE)=2314.000 E(IMPR)=320.390 E(VDW )=443.380 E(ELEC)=-16294.154 | | E(HARM)=0.000 E(CDIH)=21.617 E(NCS )=0.000 E(NOE )=24.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3842.129 E(kin)=5749.587 temperature=399.851 | | Etotal =-9591.716 grad(E)=31.119 E(BOND)=1901.433 E(ANGL)=1620.862 | | E(DIHE)=2329.865 E(IMPR)=352.971 E(VDW )=418.811 E(ELEC)=-16264.771 | | E(HARM)=0.000 E(CDIH)=16.289 E(NCS )=0.000 E(NOE )=32.823 | | 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)=22.366 E(kin)=34.965 temperature=2.432 | | Etotal =39.798 grad(E)=0.260 E(BOND)=37.001 E(ANGL)=25.733 | | E(DIHE)=8.724 E(IMPR)=12.302 E(VDW )=12.591 E(ELEC)=31.081 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=4.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3717.442 E(kin)=5772.305 temperature=401.431 | | Etotal =-9489.747 grad(E)=31.252 E(BOND)=1913.446 E(ANGL)=1655.928 | | E(DIHE)=2319.024 E(IMPR)=370.177 E(VDW )=418.123 E(ELEC)=-16217.496 | | E(HARM)=0.000 E(CDIH)=15.942 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.150 E(kin)=45.915 temperature=3.193 | | Etotal =149.367 grad(E)=0.352 E(BOND)=37.998 E(ANGL)=42.465 | | E(DIHE)=10.466 E(IMPR)=26.943 E(VDW )=30.100 E(ELEC)=72.419 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=7.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3943.992 E(kin)=5688.991 temperature=395.637 | | Etotal =-9632.983 grad(E)=31.020 E(BOND)=1925.255 E(ANGL)=1655.564 | | E(DIHE)=2286.884 E(IMPR)=358.974 E(VDW )=487.594 E(ELEC)=-16385.151 | | E(HARM)=0.000 E(CDIH)=18.823 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3918.640 E(kin)=5763.274 temperature=400.803 | | Etotal =-9681.914 grad(E)=31.019 E(BOND)=1895.593 E(ANGL)=1625.254 | | E(DIHE)=2311.412 E(IMPR)=352.492 E(VDW )=459.496 E(ELEC)=-16372.630 | | E(HARM)=0.000 E(CDIH)=16.039 E(NCS )=0.000 E(NOE )=30.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.201 E(kin)=39.446 temperature=2.743 | | Etotal =38.300 grad(E)=0.158 E(BOND)=29.717 E(ANGL)=28.539 | | E(DIHE)=8.438 E(IMPR)=14.495 E(VDW )=31.288 E(ELEC)=38.785 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=6.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3767.742 E(kin)=5770.047 temperature=401.274 | | Etotal =-9537.789 grad(E)=31.194 E(BOND)=1908.983 E(ANGL)=1648.259 | | E(DIHE)=2317.121 E(IMPR)=365.756 E(VDW )=428.466 E(ELEC)=-16256.279 | | E(HARM)=0.000 E(CDIH)=15.966 E(NCS )=0.000 E(NOE )=33.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.407 E(kin)=44.559 temperature=3.099 | | Etotal =154.996 grad(E)=0.331 E(BOND)=36.924 E(ANGL)=41.623 | | E(DIHE)=10.527 E(IMPR)=25.605 E(VDW )=35.287 E(ELEC)=93.925 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=7.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 velocity [A/ps] : -0.04663 0.05339 0.01993 ang. mom. [amu A/ps] : -61606.20792 233665.01693 196938.27526 kin. ener. [Kcal/mol] : 1.56276 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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)=-3940.836 E(kin)=5530.545 temperature=384.618 | | Etotal =-9471.381 grad(E)=30.882 E(BOND)=1891.145 E(ANGL)=1707.685 | | E(DIHE)=2286.884 E(IMPR)=502.564 E(VDW )=487.594 E(ELEC)=-16385.151 | | E(HARM)=0.000 E(CDIH)=18.823 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 | ------------------------------------------------------------------------------- NBONDS: found 585327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4500.740 E(kin)=5426.398 temperature=377.375 | | Etotal =-9927.138 grad(E)=30.125 E(BOND)=1813.248 E(ANGL)=1548.339 | | E(DIHE)=2313.052 E(IMPR)=368.632 E(VDW )=442.051 E(ELEC)=-16460.365 | | E(HARM)=0.000 E(CDIH)=13.440 E(NCS )=0.000 E(NOE )=34.465 | | 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)=-4325.271 E(kin)=5459.482 temperature=379.676 | | Etotal =-9784.753 grad(E)=30.224 E(BOND)=1848.066 E(ANGL)=1575.482 | | E(DIHE)=2315.316 E(IMPR)=394.376 E(VDW )=448.265 E(ELEC)=-16414.704 | | E(HARM)=0.000 E(CDIH)=14.530 E(NCS )=0.000 E(NOE )=33.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.667 E(kin)=56.920 temperature=3.958 | | Etotal =103.396 grad(E)=0.257 E(BOND)=37.227 E(ANGL)=38.355 | | E(DIHE)=6.936 E(IMPR)=30.834 E(VDW )=21.266 E(ELEC)=39.511 | | E(HARM)=0.000 E(CDIH)=3.687 E(NCS )=0.000 E(NOE )=6.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4642.090 E(kin)=5391.160 temperature=374.925 | | Etotal =-10033.250 grad(E)=30.123 E(BOND)=1857.188 E(ANGL)=1521.748 | | E(DIHE)=2323.296 E(IMPR)=369.769 E(VDW )=451.702 E(ELEC)=-16611.439 | | E(HARM)=0.000 E(CDIH)=15.443 E(NCS )=0.000 E(NOE )=39.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4609.325 E(kin)=5408.487 temperature=376.130 | | Etotal =-10017.811 grad(E)=29.854 E(BOND)=1811.635 E(ANGL)=1522.795 | | E(DIHE)=2327.959 E(IMPR)=362.279 E(VDW )=454.724 E(ELEC)=-16544.534 | | E(HARM)=0.000 E(CDIH)=13.682 E(NCS )=0.000 E(NOE )=33.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.192 E(kin)=36.064 temperature=2.508 | | Etotal =31.907 grad(E)=0.140 E(BOND)=24.016 E(ANGL)=22.003 | | E(DIHE)=8.341 E(IMPR)=13.994 E(VDW )=25.925 E(ELEC)=35.564 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=4.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4467.298 E(kin)=5433.984 temperature=377.903 | | Etotal =-9901.282 grad(E)=30.039 E(BOND)=1829.850 E(ANGL)=1549.139 | | E(DIHE)=2321.637 E(IMPR)=378.327 E(VDW )=451.494 E(ELEC)=-16479.619 | | E(HARM)=0.000 E(CDIH)=14.106 E(NCS )=0.000 E(NOE )=33.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.421 E(kin)=54.040 temperature=3.758 | | Etotal =139.404 grad(E)=0.278 E(BOND)=36.237 E(ANGL)=40.885 | | E(DIHE)=9.940 E(IMPR)=28.824 E(VDW )=23.929 E(ELEC)=75.013 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=5.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4647.308 E(kin)=5424.988 temperature=377.277 | | Etotal =-10072.296 grad(E)=29.814 E(BOND)=1819.120 E(ANGL)=1550.320 | | E(DIHE)=2311.093 E(IMPR)=353.326 E(VDW )=510.635 E(ELEC)=-16652.663 | | E(HARM)=0.000 E(CDIH)=8.845 E(NCS )=0.000 E(NOE )=27.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4690.792 E(kin)=5393.800 temperature=375.108 | | Etotal =-10084.592 grad(E)=29.784 E(BOND)=1813.760 E(ANGL)=1541.285 | | E(DIHE)=2309.888 E(IMPR)=357.214 E(VDW )=522.295 E(ELEC)=-16680.773 | | E(HARM)=0.000 E(CDIH)=11.321 E(NCS )=0.000 E(NOE )=40.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.694 E(kin)=39.671 temperature=2.759 | | Etotal =42.010 grad(E)=0.289 E(BOND)=27.797 E(ANGL)=34.301 | | E(DIHE)=6.889 E(IMPR)=14.998 E(VDW )=27.996 E(ELEC)=40.676 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=7.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4541.796 E(kin)=5420.589 temperature=376.971 | | Etotal =-9962.385 grad(E)=29.954 E(BOND)=1824.487 E(ANGL)=1546.521 | | E(DIHE)=2317.721 E(IMPR)=371.289 E(VDW )=475.095 E(ELEC)=-16546.671 | | E(HARM)=0.000 E(CDIH)=13.178 E(NCS )=0.000 E(NOE )=35.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.561 E(kin)=53.201 temperature=3.700 | | Etotal =144.952 grad(E)=0.306 E(BOND)=34.503 E(ANGL)=38.991 | | E(DIHE)=10.600 E(IMPR)=26.980 E(VDW )=41.916 E(ELEC)=115.302 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=7.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4703.513 E(kin)=5427.749 temperature=377.469 | | Etotal =-10131.262 grad(E)=29.729 E(BOND)=1821.782 E(ANGL)=1566.062 | | E(DIHE)=2289.576 E(IMPR)=354.556 E(VDW )=536.947 E(ELEC)=-16745.008 | | E(HARM)=0.000 E(CDIH)=18.955 E(NCS )=0.000 E(NOE )=25.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4692.699 E(kin)=5399.808 temperature=375.526 | | Etotal =-10092.506 grad(E)=29.767 E(BOND)=1813.711 E(ANGL)=1546.239 | | E(DIHE)=2305.922 E(IMPR)=365.369 E(VDW )=513.448 E(ELEC)=-16685.374 | | E(HARM)=0.000 E(CDIH)=13.481 E(NCS )=0.000 E(NOE )=34.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.420 E(kin)=30.712 temperature=2.136 | | Etotal =35.789 grad(E)=0.276 E(BOND)=29.092 E(ANGL)=28.997 | | E(DIHE)=13.699 E(IMPR)=15.490 E(VDW )=14.772 E(ELEC)=34.630 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=5.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4579.522 E(kin)=5415.394 temperature=376.610 | | Etotal =-9994.916 grad(E)=29.907 E(BOND)=1821.793 E(ANGL)=1546.450 | | E(DIHE)=2314.771 E(IMPR)=369.809 E(VDW )=484.683 E(ELEC)=-16581.346 | | E(HARM)=0.000 E(CDIH)=13.254 E(NCS )=0.000 E(NOE )=35.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.047 E(kin)=49.392 temperature=3.435 | | Etotal =138.756 grad(E)=0.310 E(BOND)=33.559 E(ANGL)=36.748 | | E(DIHE)=12.542 E(IMPR)=24.749 E(VDW )=40.597 E(ELEC)=117.805 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=6.926 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 velocity [A/ps] : 0.03557 0.03661 -0.08381 ang. mom. [amu A/ps] : -58411.90050 -41968.07758 205276.87873 kin. ener. [Kcal/mol] : 2.77567 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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)=-4843.996 E(kin)=5126.144 temperature=356.494 | | Etotal =-9970.141 grad(E)=29.706 E(BOND)=1787.374 E(ANGL)=1619.770 | | E(DIHE)=2289.576 E(IMPR)=496.379 E(VDW )=536.947 E(ELEC)=-16745.008 | | E(HARM)=0.000 E(CDIH)=18.955 E(NCS )=0.000 E(NOE )=25.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5332.934 E(kin)=5122.256 temperature=356.224 | | Etotal =-10455.190 grad(E)=28.692 E(BOND)=1671.437 E(ANGL)=1468.094 | | E(DIHE)=2313.112 E(IMPR)=364.285 E(VDW )=529.363 E(ELEC)=-16842.507 | | E(HARM)=0.000 E(CDIH)=11.349 E(NCS )=0.000 E(NOE )=29.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5170.857 E(kin)=5092.543 temperature=354.158 | | Etotal =-10263.400 grad(E)=29.313 E(BOND)=1751.348 E(ANGL)=1512.949 | | E(DIHE)=2301.936 E(IMPR)=381.788 E(VDW )=506.977 E(ELEC)=-16768.010 | | E(HARM)=0.000 E(CDIH)=14.184 E(NCS )=0.000 E(NOE )=35.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.010 E(kin)=48.088 temperature=3.344 | | Etotal =117.349 grad(E)=0.369 E(BOND)=28.551 E(ANGL)=38.846 | | E(DIHE)=8.249 E(IMPR)=31.287 E(VDW )=28.903 E(ELEC)=46.364 | | E(HARM)=0.000 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=5.833 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5465.466 E(kin)=5047.782 temperature=351.045 | | Etotal =-10513.248 grad(E)=29.180 E(BOND)=1740.752 E(ANGL)=1490.052 | | E(DIHE)=2329.219 E(IMPR)=339.967 E(VDW )=486.340 E(ELEC)=-16952.670 | | E(HARM)=0.000 E(CDIH)=15.722 E(NCS )=0.000 E(NOE )=37.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5406.526 E(kin)=5048.805 temperature=351.116 | | Etotal =-10455.332 grad(E)=29.011 E(BOND)=1728.227 E(ANGL)=1475.859 | | E(DIHE)=2309.705 E(IMPR)=371.260 E(VDW )=509.942 E(ELEC)=-16900.280 | | E(HARM)=0.000 E(CDIH)=11.805 E(NCS )=0.000 E(NOE )=38.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.990 E(kin)=36.498 temperature=2.538 | | Etotal =63.107 grad(E)=0.336 E(BOND)=27.207 E(ANGL)=25.051 | | E(DIHE)=6.471 E(IMPR)=12.784 E(VDW )=21.234 E(ELEC)=26.931 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=5.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5288.692 E(kin)=5070.674 temperature=352.637 | | Etotal =-10359.366 grad(E)=29.162 E(BOND)=1739.787 E(ANGL)=1494.404 | | E(DIHE)=2305.820 E(IMPR)=376.524 E(VDW )=508.460 E(ELEC)=-16834.145 | | E(HARM)=0.000 E(CDIH)=12.994 E(NCS )=0.000 E(NOE )=36.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.922 E(kin)=47.964 temperature=3.336 | | Etotal =134.485 grad(E)=0.384 E(BOND)=30.189 E(ANGL)=37.579 | | E(DIHE)=8.370 E(IMPR)=24.472 E(VDW )=25.403 E(ELEC)=76.231 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=5.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5534.517 E(kin)=5095.497 temperature=354.363 | | Etotal =-10630.015 grad(E)=28.857 E(BOND)=1720.954 E(ANGL)=1453.022 | | E(DIHE)=2314.793 E(IMPR)=352.642 E(VDW )=585.709 E(ELEC)=-17105.314 | | E(HARM)=0.000 E(CDIH)=16.247 E(NCS )=0.000 E(NOE )=31.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5512.143 E(kin)=5042.124 temperature=350.651 | | Etotal =-10554.267 grad(E)=28.883 E(BOND)=1718.892 E(ANGL)=1479.266 | | E(DIHE)=2311.358 E(IMPR)=352.941 E(VDW )=582.729 E(ELEC)=-17053.400 | | E(HARM)=0.000 E(CDIH)=15.667 E(NCS )=0.000 E(NOE )=38.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.993 E(kin)=36.746 temperature=2.555 | | Etotal =36.416 grad(E)=0.187 E(BOND)=28.350 E(ANGL)=27.666 | | E(DIHE)=4.863 E(IMPR)=9.366 E(VDW )=49.358 E(ELEC)=44.816 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=4.695 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5363.175 E(kin)=5061.158 temperature=351.975 | | Etotal =-10424.333 grad(E)=29.069 E(BOND)=1732.822 E(ANGL)=1489.358 | | E(DIHE)=2307.666 E(IMPR)=368.663 E(VDW )=533.216 E(ELEC)=-16907.230 | | E(HARM)=0.000 E(CDIH)=13.885 E(NCS )=0.000 E(NOE )=37.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.689 E(kin)=46.529 temperature=3.236 | | Etotal =144.710 grad(E)=0.357 E(BOND)=31.185 E(ANGL)=35.320 | | E(DIHE)=7.836 E(IMPR)=23.496 E(VDW )=49.680 E(ELEC)=123.396 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=5.641 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5620.158 E(kin)=5003.043 temperature=347.933 | | Etotal =-10623.202 grad(E)=28.831 E(BOND)=1732.278 E(ANGL)=1463.637 | | E(DIHE)=2298.726 E(IMPR)=347.279 E(VDW )=579.839 E(ELEC)=-17094.025 | | E(HARM)=0.000 E(CDIH)=19.492 E(NCS )=0.000 E(NOE )=29.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5607.031 E(kin)=5040.833 temperature=350.561 | | Etotal =-10647.864 grad(E)=28.739 E(BOND)=1709.044 E(ANGL)=1425.079 | | E(DIHE)=2309.802 E(IMPR)=347.624 E(VDW )=614.505 E(ELEC)=-17105.058 | | E(HARM)=0.000 E(CDIH)=15.545 E(NCS )=0.000 E(NOE )=35.596 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.715 E(kin)=33.164 temperature=2.306 | | Etotal =30.211 grad(E)=0.170 E(BOND)=29.801 E(ANGL)=23.716 | | E(DIHE)=17.880 E(IMPR)=9.750 E(VDW )=24.910 E(ELEC)=43.176 | | E(HARM)=0.000 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=5.114 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5424.139 E(kin)=5056.076 temperature=351.622 | | Etotal =-10480.216 grad(E)=28.987 E(BOND)=1726.878 E(ANGL)=1473.288 | | E(DIHE)=2308.200 E(IMPR)=363.403 E(VDW )=553.538 E(ELEC)=-16956.687 | | E(HARM)=0.000 E(CDIH)=14.300 E(NCS )=0.000 E(NOE )=36.864 | | 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 200 steps ----------------------- | E(kin)+E(total)=180.552 E(kin)=44.454 temperature=3.091 | | Etotal =159.067 grad(E)=0.351 E(BOND)=32.518 E(ANGL)=43.023 | | E(DIHE)=11.262 E(IMPR)=22.821 E(VDW )=56.966 E(ELEC)=138.650 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=5.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 velocity [A/ps] : 0.03978 -0.04889 -0.02643 ang. mom. [amu A/ps] : 248576.39691 85130.32552 220795.81429 kin. ener. [Kcal/mol] : 1.34649 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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)=-5806.075 E(kin)=4659.972 temperature=324.075 | | Etotal =-10466.047 grad(E)=28.954 E(BOND)=1702.502 E(ANGL)=1511.656 | | E(DIHE)=2298.726 E(IMPR)=486.190 E(VDW )=579.839 E(ELEC)=-17094.025 | | E(HARM)=0.000 E(CDIH)=19.492 E(NCS )=0.000 E(NOE )=29.573 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6165.518 E(kin)=4680.534 temperature=325.505 | | Etotal =-10846.051 grad(E)=28.190 E(BOND)=1631.918 E(ANGL)=1470.647 | | E(DIHE)=2298.898 E(IMPR)=336.696 E(VDW )=577.893 E(ELEC)=-17207.136 | | E(HARM)=0.000 E(CDIH)=14.116 E(NCS )=0.000 E(NOE )=30.917 | | 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)=-6045.029 E(kin)=4717.476 temperature=328.074 | | Etotal =-10762.505 grad(E)=28.361 E(BOND)=1673.842 E(ANGL)=1423.348 | | E(DIHE)=2304.572 E(IMPR)=363.377 E(VDW )=589.032 E(ELEC)=-17166.817 | | E(HARM)=0.000 E(CDIH)=14.092 E(NCS )=0.000 E(NOE )=36.049 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.789 E(kin)=39.889 temperature=2.774 | | Etotal =98.218 grad(E)=0.257 E(BOND)=25.433 E(ANGL)=31.118 | | E(DIHE)=7.826 E(IMPR)=35.908 E(VDW )=14.155 E(ELEC)=64.009 | | E(HARM)=0.000 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=3.070 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6372.961 E(kin)=4667.176 temperature=324.576 | | Etotal =-11040.136 grad(E)=28.145 E(BOND)=1619.603 E(ANGL)=1401.880 | | E(DIHE)=2312.013 E(IMPR)=350.494 E(VDW )=608.868 E(ELEC)=-17388.487 | | E(HARM)=0.000 E(CDIH)=14.981 E(NCS )=0.000 E(NOE )=40.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6241.943 E(kin)=4699.270 temperature=326.808 | | Etotal =-10941.213 grad(E)=28.031 E(BOND)=1656.833 E(ANGL)=1397.199 | | E(DIHE)=2309.261 E(IMPR)=331.470 E(VDW )=612.852 E(ELEC)=-17300.677 | | E(HARM)=0.000 E(CDIH)=15.208 E(NCS )=0.000 E(NOE )=36.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.650 E(kin)=39.952 temperature=2.778 | | Etotal =73.571 grad(E)=0.227 E(BOND)=33.585 E(ANGL)=30.798 | | E(DIHE)=6.635 E(IMPR)=13.452 E(VDW )=35.033 E(ELEC)=60.457 | | E(HARM)=0.000 E(CDIH)=2.847 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6143.486 E(kin)=4708.373 temperature=327.441 | | Etotal =-10851.859 grad(E)=28.196 E(BOND)=1665.337 E(ANGL)=1410.273 | | E(DIHE)=2306.916 E(IMPR)=347.423 E(VDW )=600.942 E(ELEC)=-17233.747 | | E(HARM)=0.000 E(CDIH)=14.650 E(NCS )=0.000 E(NOE )=36.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.667 E(kin)=40.945 temperature=2.848 | | Etotal =124.554 grad(E)=0.293 E(BOND)=30.980 E(ANGL)=33.606 | | E(DIHE)=7.625 E(IMPR)=31.460 E(VDW )=29.252 E(ELEC)=91.410 | | E(HARM)=0.000 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=3.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6369.054 E(kin)=4675.368 temperature=325.145 | | Etotal =-11044.422 grad(E)=27.847 E(BOND)=1601.340 E(ANGL)=1428.638 | | E(DIHE)=2310.146 E(IMPR)=336.998 E(VDW )=676.233 E(ELEC)=-17435.894 | | E(HARM)=0.000 E(CDIH)=12.749 E(NCS )=0.000 E(NOE )=25.368 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6389.176 E(kin)=4672.700 temperature=324.960 | | Etotal =-11061.876 grad(E)=27.768 E(BOND)=1630.577 E(ANGL)=1371.080 | | E(DIHE)=2315.852 E(IMPR)=329.071 E(VDW )=626.300 E(ELEC)=-17384.025 | | E(HARM)=0.000 E(CDIH)=12.272 E(NCS )=0.000 E(NOE )=36.997 | | 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)=10.560 E(kin)=24.405 temperature=1.697 | | Etotal =26.691 grad(E)=0.222 E(BOND)=26.123 E(ANGL)=34.509 | | E(DIHE)=9.790 E(IMPR)=16.754 E(VDW )=19.873 E(ELEC)=19.587 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=5.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6225.383 E(kin)=4696.482 temperature=326.614 | | Etotal =-10921.865 grad(E)=28.053 E(BOND)=1653.750 E(ANGL)=1397.209 | | E(DIHE)=2309.895 E(IMPR)=341.306 E(VDW )=609.395 E(ELEC)=-17283.840 | | E(HARM)=0.000 E(CDIH)=13.858 E(NCS )=0.000 E(NOE )=36.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.817 E(kin)=39.987 temperature=2.781 | | Etotal =142.764 grad(E)=0.338 E(BOND)=33.702 E(ANGL)=38.616 | | E(DIHE)=9.405 E(IMPR)=28.779 E(VDW )=29.069 E(ELEC)=103.523 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=4.175 | | 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 598419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6371.496 E(kin)=4697.656 temperature=326.695 | | Etotal =-11069.152 grad(E)=27.813 E(BOND)=1605.491 E(ANGL)=1399.006 | | E(DIHE)=2307.910 E(IMPR)=341.582 E(VDW )=589.381 E(ELEC)=-17355.349 | | E(HARM)=0.000 E(CDIH)=10.870 E(NCS )=0.000 E(NOE )=31.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6370.376 E(kin)=4673.765 temperature=325.034 | | Etotal =-11044.141 grad(E)=27.826 E(BOND)=1644.317 E(ANGL)=1378.757 | | E(DIHE)=2309.330 E(IMPR)=327.116 E(VDW )=665.806 E(ELEC)=-17418.522 | | E(HARM)=0.000 E(CDIH)=15.067 E(NCS )=0.000 E(NOE )=33.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.228 E(kin)=24.331 temperature=1.692 | | Etotal =24.474 grad(E)=0.122 E(BOND)=31.104 E(ANGL)=26.825 | | E(DIHE)=8.510 E(IMPR)=13.703 E(VDW )=26.764 E(ELEC)=22.655 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=3.171 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6261.631 E(kin)=4690.803 temperature=326.219 | | Etotal =-10952.434 grad(E)=27.997 E(BOND)=1651.392 E(ANGL)=1392.596 | | E(DIHE)=2309.754 E(IMPR)=337.758 E(VDW )=623.498 E(ELEC)=-17317.510 | | E(HARM)=0.000 E(CDIH)=14.160 E(NCS )=0.000 E(NOE )=35.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.084 E(kin)=38.000 temperature=2.643 | | Etotal =135.053 grad(E)=0.315 E(BOND)=33.323 E(ANGL)=36.907 | | E(DIHE)=9.192 E(IMPR)=26.568 E(VDW )=37.543 E(ELEC)=107.551 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=4.102 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 velocity [A/ps] : 0.00006 0.01482 -0.01664 ang. mom. [amu A/ps] : -94710.50762 197531.95898 13683.44164 kin. ener. [Kcal/mol] : 0.14313 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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)=-6572.125 E(kin)=4342.406 temperature=301.990 | | Etotal =-10914.532 grad(E)=28.041 E(BOND)=1578.927 E(ANGL)=1447.060 | | E(DIHE)=2307.910 E(IMPR)=474.713 E(VDW )=589.381 E(ELEC)=-17355.349 | | E(HARM)=0.000 E(CDIH)=10.870 E(NCS )=0.000 E(NOE )=31.958 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7039.386 E(kin)=4296.612 temperature=298.805 | | Etotal =-11335.997 grad(E)=27.483 E(BOND)=1574.668 E(ANGL)=1352.959 | | E(DIHE)=2328.342 E(IMPR)=299.506 E(VDW )=617.727 E(ELEC)=-17556.923 | | E(HARM)=0.000 E(CDIH)=13.103 E(NCS )=0.000 E(NOE )=34.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6860.149 E(kin)=4370.292 temperature=303.929 | | Etotal =-11230.441 grad(E)=27.404 E(BOND)=1592.565 E(ANGL)=1350.839 | | E(DIHE)=2321.382 E(IMPR)=332.220 E(VDW )=586.997 E(ELEC)=-17461.484 | | E(HARM)=0.000 E(CDIH)=13.815 E(NCS )=0.000 E(NOE )=33.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.127 E(kin)=36.801 temperature=2.559 | | Etotal =126.928 grad(E)=0.370 E(BOND)=27.717 E(ANGL)=32.204 | | E(DIHE)=9.259 E(IMPR)=29.064 E(VDW )=17.385 E(ELEC)=67.881 | | E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=4.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7213.404 E(kin)=4310.684 temperature=299.784 | | Etotal =-11524.087 grad(E)=27.123 E(BOND)=1569.331 E(ANGL)=1292.373 | | E(DIHE)=2334.352 E(IMPR)=287.147 E(VDW )=728.401 E(ELEC)=-17785.413 | | E(HARM)=0.000 E(CDIH)=11.288 E(NCS )=0.000 E(NOE )=38.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7125.259 E(kin)=4335.837 temperature=301.533 | | Etotal =-11461.096 grad(E)=26.988 E(BOND)=1568.376 E(ANGL)=1320.669 | | E(DIHE)=2321.746 E(IMPR)=300.174 E(VDW )=674.185 E(ELEC)=-17697.469 | | E(HARM)=0.000 E(CDIH)=12.799 E(NCS )=0.000 E(NOE )=38.424 | | 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)=57.133 E(kin)=27.274 temperature=1.897 | | Etotal =63.162 grad(E)=0.233 E(BOND)=25.538 E(ANGL)=24.977 | | E(DIHE)=5.307 E(IMPR)=8.601 E(VDW )=30.326 E(ELEC)=81.156 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=4.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6992.704 E(kin)=4353.064 temperature=302.731 | | Etotal =-11345.768 grad(E)=27.196 E(BOND)=1580.471 E(ANGL)=1335.754 | | E(DIHE)=2321.564 E(IMPR)=316.197 E(VDW )=630.591 E(ELEC)=-17579.476 | | E(HARM)=0.000 E(CDIH)=13.307 E(NCS )=0.000 E(NOE )=35.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.281 E(kin)=36.686 temperature=2.551 | | Etotal =152.809 grad(E)=0.373 E(BOND)=29.266 E(ANGL)=32.527 | | E(DIHE)=7.548 E(IMPR)=26.759 E(VDW )=50.113 E(ELEC)=139.711 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=5.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7275.555 E(kin)=4333.879 temperature=301.397 | | Etotal =-11609.433 grad(E)=26.600 E(BOND)=1539.293 E(ANGL)=1311.262 | | E(DIHE)=2325.818 E(IMPR)=283.978 E(VDW )=725.160 E(ELEC)=-17846.122 | | E(HARM)=0.000 E(CDIH)=11.859 E(NCS )=0.000 E(NOE )=39.319 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7242.059 E(kin)=4321.206 temperature=300.515 | | Etotal =-11563.265 grad(E)=26.852 E(BOND)=1562.700 E(ANGL)=1293.629 | | E(DIHE)=2321.280 E(IMPR)=284.440 E(VDW )=712.263 E(ELEC)=-17787.492 | | E(HARM)=0.000 E(CDIH)=12.238 E(NCS )=0.000 E(NOE )=37.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.396 E(kin)=22.423 temperature=1.559 | | Etotal =29.664 grad(E)=0.202 E(BOND)=26.542 E(ANGL)=17.804 | | E(DIHE)=6.109 E(IMPR)=9.402 E(VDW )=14.753 E(ELEC)=26.559 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=5.050 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7075.822 E(kin)=4342.445 temperature=301.992 | | Etotal =-11418.267 grad(E)=27.081 E(BOND)=1574.547 E(ANGL)=1321.712 | | E(DIHE)=2321.469 E(IMPR)=305.611 E(VDW )=657.815 E(ELEC)=-17648.815 | | E(HARM)=0.000 E(CDIH)=12.951 E(NCS )=0.000 E(NOE )=36.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.216 E(kin)=35.922 temperature=2.498 | | Etotal =162.396 grad(E)=0.364 E(BOND)=29.597 E(ANGL)=34.718 | | E(DIHE)=7.102 E(IMPR)=27.036 E(VDW )=56.825 E(ELEC)=151.207 | | E(HARM)=0.000 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=5.235 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 599940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7211.448 E(kin)=4339.540 temperature=301.790 | | Etotal =-11550.988 grad(E)=26.678 E(BOND)=1568.785 E(ANGL)=1272.627 | | E(DIHE)=2311.928 E(IMPR)=304.046 E(VDW )=666.038 E(ELEC)=-17717.130 | | E(HARM)=0.000 E(CDIH)=8.177 E(NCS )=0.000 E(NOE )=34.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7229.358 E(kin)=4305.370 temperature=299.414 | | Etotal =-11534.729 grad(E)=26.886 E(BOND)=1551.618 E(ANGL)=1288.517 | | E(DIHE)=2325.827 E(IMPR)=308.006 E(VDW )=689.678 E(ELEC)=-17745.402 | | E(HARM)=0.000 E(CDIH)=11.009 E(NCS )=0.000 E(NOE )=36.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.664 E(kin)=27.617 temperature=1.921 | | Etotal =34.180 grad(E)=0.201 E(BOND)=26.678 E(ANGL)=19.433 | | E(DIHE)=9.144 E(IMPR)=18.007 E(VDW )=29.427 E(ELEC)=60.361 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=3.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7114.206 E(kin)=4333.176 temperature=301.348 | | Etotal =-11447.383 grad(E)=27.032 E(BOND)=1568.815 E(ANGL)=1313.413 | | E(DIHE)=2322.559 E(IMPR)=306.210 E(VDW )=665.781 E(ELEC)=-17672.962 | | E(HARM)=0.000 E(CDIH)=12.465 E(NCS )=0.000 E(NOE )=36.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.387 E(kin)=37.632 temperature=2.617 | | Etotal =150.382 grad(E)=0.341 E(BOND)=30.554 E(ANGL)=34.714 | | E(DIHE)=7.893 E(IMPR)=25.107 E(VDW )=53.185 E(ELEC)=140.740 | | E(HARM)=0.000 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=4.797 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 velocity [A/ps] : -0.00598 0.05324 0.05512 ang. mom. [amu A/ps] : 38262.14389-179870.58599 -66646.51122 kin. ener. [Kcal/mol] : 1.70279 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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)=-7495.731 E(kin)=3943.682 temperature=274.261 | | Etotal =-11439.414 grad(E)=26.986 E(BOND)=1541.191 E(ANGL)=1318.282 | | E(DIHE)=2311.928 E(IMPR)=397.559 E(VDW )=666.038 E(ELEC)=-17717.130 | | E(HARM)=0.000 E(CDIH)=8.177 E(NCS )=0.000 E(NOE )=34.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7940.275 E(kin)=4007.411 temperature=278.693 | | Etotal =-11947.687 grad(E)=25.959 E(BOND)=1448.017 E(ANGL)=1167.776 | | E(DIHE)=2334.383 E(IMPR)=275.383 E(VDW )=724.709 E(ELEC)=-17954.538 | | E(HARM)=0.000 E(CDIH)=15.956 E(NCS )=0.000 E(NOE )=40.628 | | 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)=-7771.198 E(kin)=4010.128 temperature=278.882 | | Etotal =-11781.327 grad(E)=26.076 E(BOND)=1494.139 E(ANGL)=1227.044 | | E(DIHE)=2329.169 E(IMPR)=309.710 E(VDW )=647.218 E(ELEC)=-17837.944 | | E(HARM)=0.000 E(CDIH)=12.536 E(NCS )=0.000 E(NOE )=36.800 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.932 E(kin)=31.982 temperature=2.224 | | Etotal =117.219 grad(E)=0.255 E(BOND)=35.018 E(ANGL)=29.286 | | E(DIHE)=6.736 E(IMPR)=29.473 E(VDW )=34.962 E(ELEC)=94.652 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=5.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8128.467 E(kin)=3971.007 temperature=276.161 | | Etotal =-12099.475 grad(E)=25.484 E(BOND)=1450.628 E(ANGL)=1164.259 | | E(DIHE)=2307.509 E(IMPR)=298.263 E(VDW )=799.113 E(ELEC)=-18162.414 | | E(HARM)=0.000 E(CDIH)=13.958 E(NCS )=0.000 E(NOE )=29.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8046.821 E(kin)=3976.072 temperature=276.513 | | Etotal =-12022.893 grad(E)=25.637 E(BOND)=1468.224 E(ANGL)=1193.530 | | E(DIHE)=2320.183 E(IMPR)=279.498 E(VDW )=792.300 E(ELEC)=-18123.391 | | E(HARM)=0.000 E(CDIH)=11.327 E(NCS )=0.000 E(NOE )=35.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.465 E(kin)=20.746 temperature=1.443 | | Etotal =49.161 grad(E)=0.221 E(BOND)=22.416 E(ANGL)=20.558 | | E(DIHE)=6.894 E(IMPR)=11.337 E(VDW )=34.625 E(ELEC)=54.979 | | E(HARM)=0.000 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=3.924 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7909.010 E(kin)=3993.100 temperature=277.698 | | Etotal =-11902.110 grad(E)=25.856 E(BOND)=1481.182 E(ANGL)=1210.287 | | E(DIHE)=2324.676 E(IMPR)=294.604 E(VDW )=719.759 E(ELEC)=-17980.668 | | E(HARM)=0.000 E(CDIH)=11.931 E(NCS )=0.000 E(NOE )=36.118 | | 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 100 steps ----------------------- | E(kin)+E(total)=171.737 E(kin)=31.884 temperature=2.217 | | Etotal =150.556 grad(E)=0.324 E(BOND)=32.129 E(ANGL)=30.347 | | E(DIHE)=8.163 E(IMPR)=26.959 E(VDW )=80.454 E(ELEC)=162.361 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=5.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8137.299 E(kin)=3973.305 temperature=276.321 | | Etotal =-12110.604 grad(E)=25.537 E(BOND)=1455.517 E(ANGL)=1187.025 | | E(DIHE)=2302.582 E(IMPR)=244.103 E(VDW )=823.715 E(ELEC)=-18172.408 | | E(HARM)=0.000 E(CDIH)=14.138 E(NCS )=0.000 E(NOE )=34.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8137.952 E(kin)=3955.661 temperature=275.094 | | Etotal =-12093.612 grad(E)=25.497 E(BOND)=1456.875 E(ANGL)=1188.710 | | E(DIHE)=2304.739 E(IMPR)=272.917 E(VDW )=809.965 E(ELEC)=-18178.698 | | E(HARM)=0.000 E(CDIH)=14.677 E(NCS )=0.000 E(NOE )=37.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.095 E(kin)=27.634 temperature=1.922 | | Etotal =29.267 grad(E)=0.175 E(BOND)=30.162 E(ANGL)=20.193 | | E(DIHE)=4.770 E(IMPR)=12.752 E(VDW )=17.287 E(ELEC)=34.407 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=6.628 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7985.324 E(kin)=3980.620 temperature=276.830 | | Etotal =-11965.944 grad(E)=25.737 E(BOND)=1473.079 E(ANGL)=1203.095 | | E(DIHE)=2318.031 E(IMPR)=287.375 E(VDW )=749.828 E(ELEC)=-18046.678 | | E(HARM)=0.000 E(CDIH)=12.847 E(NCS )=0.000 E(NOE )=36.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.161 E(kin)=35.267 temperature=2.453 | | Etotal =153.449 grad(E)=0.330 E(BOND)=33.507 E(ANGL)=29.212 | | E(DIHE)=11.846 E(IMPR)=25.362 E(VDW )=78.886 E(ELEC)=163.350 | | E(HARM)=0.000 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=5.661 | | 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 609265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8127.295 E(kin)=3953.468 temperature=274.941 | | Etotal =-12080.763 grad(E)=25.467 E(BOND)=1472.948 E(ANGL)=1181.202 | | E(DIHE)=2306.574 E(IMPR)=273.449 E(VDW )=824.676 E(ELEC)=-18194.596 | | E(HARM)=0.000 E(CDIH)=16.697 E(NCS )=0.000 E(NOE )=38.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8169.928 E(kin)=3952.147 temperature=274.849 | | Etotal =-12122.074 grad(E)=25.503 E(BOND)=1462.479 E(ANGL)=1176.542 | | E(DIHE)=2306.437 E(IMPR)=277.740 E(VDW )=806.038 E(ELEC)=-18203.548 | | E(HARM)=0.000 E(CDIH)=13.873 E(NCS )=0.000 E(NOE )=38.364 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.402 E(kin)=37.242 temperature=2.590 | | Etotal =41.465 grad(E)=0.219 E(BOND)=28.466 E(ANGL)=19.178 | | E(DIHE)=6.553 E(IMPR)=14.257 E(VDW )=24.272 E(ELEC)=31.704 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=4.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8031.475 E(kin)=3973.502 temperature=276.335 | | Etotal =-12004.977 grad(E)=25.678 E(BOND)=1470.429 E(ANGL)=1196.457 | | E(DIHE)=2315.132 E(IMPR)=284.966 E(VDW )=763.880 E(ELEC)=-18085.895 | | E(HARM)=0.000 E(CDIH)=13.103 E(NCS )=0.000 E(NOE )=36.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.331 E(kin)=37.836 temperature=2.631 | | Etotal =150.534 grad(E)=0.322 E(BOND)=32.645 E(ANGL)=29.396 | | E(DIHE)=11.882 E(IMPR)=23.466 E(VDW )=73.532 E(ELEC)=157.727 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=5.524 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 velocity [A/ps] : -0.01005 0.00757 0.00063 ang. mom. [amu A/ps] : 20875.90502-119219.24950 193126.51842 kin. ener. [Kcal/mol] : 0.04575 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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)=-8374.776 E(kin)=3608.362 temperature=250.941 | | Etotal =-11983.139 grad(E)=25.971 E(BOND)=1450.376 E(ANGL)=1222.990 | | E(DIHE)=2306.574 E(IMPR)=351.858 E(VDW )=824.676 E(ELEC)=-18194.596 | | E(HARM)=0.000 E(CDIH)=16.697 E(NCS )=0.000 E(NOE )=38.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8863.671 E(kin)=3689.477 temperature=256.582 | | Etotal =-12553.148 grad(E)=24.431 E(BOND)=1367.391 E(ANGL)=1033.495 | | E(DIHE)=2305.879 E(IMPR)=272.275 E(VDW )=853.872 E(ELEC)=-18441.708 | | E(HARM)=0.000 E(CDIH)=12.002 E(NCS )=0.000 E(NOE )=43.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8669.547 E(kin)=3656.187 temperature=254.267 | | Etotal =-12325.733 grad(E)=25.058 E(BOND)=1411.218 E(ANGL)=1107.787 | | E(DIHE)=2310.024 E(IMPR)=287.726 E(VDW )=828.409 E(ELEC)=-18318.020 | | E(HARM)=0.000 E(CDIH)=12.123 E(NCS )=0.000 E(NOE )=35.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.747 E(kin)=41.434 temperature=2.881 | | Etotal =118.197 grad(E)=0.295 E(BOND)=35.448 E(ANGL)=35.154 | | E(DIHE)=5.311 E(IMPR)=15.063 E(VDW )=13.437 E(ELEC)=78.406 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=4.020 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8975.303 E(kin)=3623.527 temperature=251.996 | | Etotal =-12598.830 grad(E)=24.411 E(BOND)=1382.725 E(ANGL)=1074.560 | | E(DIHE)=2305.513 E(IMPR)=259.015 E(VDW )=893.788 E(ELEC)=-18552.169 | | E(HARM)=0.000 E(CDIH)=9.316 E(NCS )=0.000 E(NOE )=28.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8927.594 E(kin)=3606.733 temperature=250.828 | | Etotal =-12534.327 grad(E)=24.614 E(BOND)=1392.736 E(ANGL)=1076.489 | | E(DIHE)=2316.536 E(IMPR)=261.218 E(VDW )=900.384 E(ELEC)=-18528.851 | | E(HARM)=0.000 E(CDIH)=12.740 E(NCS )=0.000 E(NOE )=34.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.611 E(kin)=29.138 temperature=2.026 | | Etotal =36.302 grad(E)=0.188 E(BOND)=31.813 E(ANGL)=13.754 | | E(DIHE)=6.351 E(IMPR)=10.407 E(VDW )=16.884 E(ELEC)=43.659 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=4.142 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8798.570 E(kin)=3631.460 temperature=252.547 | | Etotal =-12430.030 grad(E)=24.836 E(BOND)=1401.977 E(ANGL)=1092.138 | | E(DIHE)=2313.280 E(IMPR)=274.472 E(VDW )=864.397 E(ELEC)=-18423.436 | | E(HARM)=0.000 E(CDIH)=12.431 E(NCS )=0.000 E(NOE )=34.711 | | 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 100 steps ----------------------- | E(kin)+E(total)=161.752 E(kin)=43.524 temperature=3.027 | | Etotal =136.096 grad(E)=0.332 E(BOND)=34.924 E(ANGL)=30.942 | | E(DIHE)=6.698 E(IMPR)=18.527 E(VDW )=39.089 E(ELEC)=123.041 | | E(HARM)=0.000 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=4.092 | | 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 613030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8909.857 E(kin)=3606.513 temperature=250.813 | | Etotal =-12516.369 grad(E)=24.514 E(BOND)=1347.892 E(ANGL)=1070.179 | | E(DIHE)=2307.864 E(IMPR)=259.953 E(VDW )=914.988 E(ELEC)=-18466.272 | | E(HARM)=0.000 E(CDIH)=13.885 E(NCS )=0.000 E(NOE )=35.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8976.254 E(kin)=3586.730 temperature=249.437 | | Etotal =-12562.985 grad(E)=24.487 E(BOND)=1392.534 E(ANGL)=1073.786 | | E(DIHE)=2312.806 E(IMPR)=256.271 E(VDW )=918.568 E(ELEC)=-18561.808 | | E(HARM)=0.000 E(CDIH)=12.731 E(NCS )=0.000 E(NOE )=32.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.794 E(kin)=23.915 temperature=1.663 | | Etotal =42.928 grad(E)=0.151 E(BOND)=31.795 E(ANGL)=17.958 | | E(DIHE)=3.566 E(IMPR)=12.228 E(VDW )=16.320 E(ELEC)=53.625 | | E(HARM)=0.000 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=5.382 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8857.798 E(kin)=3616.550 temperature=251.511 | | Etotal =-12474.348 grad(E)=24.720 E(BOND)=1398.829 E(ANGL)=1086.021 | | E(DIHE)=2313.122 E(IMPR)=268.405 E(VDW )=882.454 E(ELEC)=-18469.560 | | E(HARM)=0.000 E(CDIH)=12.531 E(NCS )=0.000 E(NOE )=33.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.335 E(kin)=43.567 temperature=3.030 | | Etotal =129.964 grad(E)=0.329 E(BOND)=34.204 E(ANGL)=28.646 | | E(DIHE)=5.848 E(IMPR)=18.770 E(VDW )=41.947 E(ELEC)=123.718 | | E(HARM)=0.000 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=4.722 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8950.440 E(kin)=3628.157 temperature=252.318 | | Etotal =-12578.596 grad(E)=24.553 E(BOND)=1387.103 E(ANGL)=1069.481 | | E(DIHE)=2316.003 E(IMPR)=247.860 E(VDW )=879.998 E(ELEC)=-18530.700 | | E(HARM)=0.000 E(CDIH)=13.385 E(NCS )=0.000 E(NOE )=38.273 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8922.381 E(kin)=3600.603 temperature=250.402 | | Etotal =-12522.983 grad(E)=24.611 E(BOND)=1399.686 E(ANGL)=1086.279 | | E(DIHE)=2307.918 E(IMPR)=269.349 E(VDW )=912.123 E(ELEC)=-18546.262 | | E(HARM)=0.000 E(CDIH)=14.485 E(NCS )=0.000 E(NOE )=33.438 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.304 E(kin)=21.119 temperature=1.469 | | Etotal =30.741 grad(E)=0.198 E(BOND)=37.733 E(ANGL)=16.492 | | E(DIHE)=5.242 E(IMPR)=12.501 E(VDW )=21.101 E(ELEC)=39.663 | | E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=3.861 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8873.944 E(kin)=3612.563 temperature=251.233 | | Etotal =-12486.507 grad(E)=24.693 E(BOND)=1399.044 E(ANGL)=1086.085 | | E(DIHE)=2311.821 E(IMPR)=268.641 E(VDW )=889.871 E(ELEC)=-18488.735 | | E(HARM)=0.000 E(CDIH)=13.020 E(NCS )=0.000 E(NOE )=33.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.466 E(kin)=39.784 temperature=2.767 | | Etotal =115.532 grad(E)=0.305 E(BOND)=35.122 E(ANGL)=26.143 | | E(DIHE)=6.132 E(IMPR)=17.420 E(VDW )=39.950 E(ELEC)=113.912 | | E(HARM)=0.000 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=4.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 velocity [A/ps] : -0.01083 -0.00022 -0.00138 ang. mom. [amu A/ps] :-146946.54617 -94487.78967 26142.21038 kin. ener. [Kcal/mol] : 0.03440 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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)=-9262.401 E(kin)=3224.847 temperature=224.270 | | Etotal =-12487.249 grad(E)=25.286 E(BOND)=1363.993 E(ANGL)=1110.246 | | E(DIHE)=2316.003 E(IMPR)=321.554 E(VDW )=879.998 E(ELEC)=-18530.700 | | E(HARM)=0.000 E(CDIH)=13.385 E(NCS )=0.000 E(NOE )=38.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9643.690 E(kin)=3252.206 temperature=226.173 | | Etotal =-12895.897 grad(E)=23.934 E(BOND)=1274.820 E(ANGL)=987.401 | | E(DIHE)=2310.994 E(IMPR)=254.559 E(VDW )=908.807 E(ELEC)=-18681.767 | | E(HARM)=0.000 E(CDIH)=13.858 E(NCS )=0.000 E(NOE )=35.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9508.032 E(kin)=3281.725 temperature=228.225 | | Etotal =-12789.756 grad(E)=24.294 E(BOND)=1316.149 E(ANGL)=1023.503 | | E(DIHE)=2314.329 E(IMPR)=259.075 E(VDW )=891.781 E(ELEC)=-18642.608 | | E(HARM)=0.000 E(CDIH)=13.032 E(NCS )=0.000 E(NOE )=34.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.412 E(kin)=35.238 temperature=2.451 | | Etotal =99.904 grad(E)=0.269 E(BOND)=30.915 E(ANGL)=28.578 | | E(DIHE)=6.953 E(IMPR)=13.217 E(VDW )=19.937 E(ELEC)=62.419 | | E(HARM)=0.000 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=4.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9744.110 E(kin)=3195.163 temperature=222.206 | | Etotal =-12939.273 grad(E)=24.085 E(BOND)=1262.916 E(ANGL)=1009.619 | | E(DIHE)=2310.177 E(IMPR)=245.632 E(VDW )=933.809 E(ELEC)=-18754.190 | | E(HARM)=0.000 E(CDIH)=11.151 E(NCS )=0.000 E(NOE )=41.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9718.742 E(kin)=3246.916 temperature=225.805 | | Etotal =-12965.657 grad(E)=23.861 E(BOND)=1296.375 E(ANGL)=987.685 | | E(DIHE)=2319.753 E(IMPR)=242.067 E(VDW )=910.814 E(ELEC)=-18773.561 | | E(HARM)=0.000 E(CDIH)=13.795 E(NCS )=0.000 E(NOE )=37.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.881 E(kin)=26.860 temperature=1.868 | | Etotal =27.829 grad(E)=0.196 E(BOND)=30.957 E(ANGL)=21.036 | | E(DIHE)=6.478 E(IMPR)=9.155 E(VDW )=12.697 E(ELEC)=38.582 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=3.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9613.387 E(kin)=3264.320 temperature=227.015 | | Etotal =-12877.707 grad(E)=24.077 E(BOND)=1306.262 E(ANGL)=1005.594 | | E(DIHE)=2317.041 E(IMPR)=250.571 E(VDW )=901.297 E(ELEC)=-18708.085 | | E(HARM)=0.000 E(CDIH)=13.413 E(NCS )=0.000 E(NOE )=36.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.990 E(kin)=35.840 temperature=2.492 | | Etotal =114.512 grad(E)=0.320 E(BOND)=32.477 E(ANGL)=30.827 | | E(DIHE)=7.247 E(IMPR)=14.198 E(VDW )=19.233 E(ELEC)=83.543 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=3.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9817.240 E(kin)=3262.195 temperature=226.867 | | Etotal =-13079.435 grad(E)=23.783 E(BOND)=1233.845 E(ANGL)=952.543 | | E(DIHE)=2313.257 E(IMPR)=261.499 E(VDW )=974.681 E(ELEC)=-18854.875 | | E(HARM)=0.000 E(CDIH)=7.946 E(NCS )=0.000 E(NOE )=31.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9768.954 E(kin)=3245.874 temperature=225.732 | | Etotal =-13014.828 grad(E)=23.765 E(BOND)=1296.694 E(ANGL)=962.186 | | E(DIHE)=2313.515 E(IMPR)=248.399 E(VDW )=984.784 E(ELEC)=-18871.189 | | E(HARM)=0.000 E(CDIH)=12.951 E(NCS )=0.000 E(NOE )=37.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.788 E(kin)=24.804 temperature=1.725 | | Etotal =49.540 grad(E)=0.156 E(BOND)=24.522 E(ANGL)=19.212 | | E(DIHE)=4.050 E(IMPR)=9.312 E(VDW )=17.616 E(ELEC)=50.726 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=3.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9665.242 E(kin)=3258.171 temperature=226.587 | | Etotal =-12923.414 grad(E)=23.973 E(BOND)=1303.073 E(ANGL)=991.124 | | E(DIHE)=2315.866 E(IMPR)=249.847 E(VDW )=929.126 E(ELEC)=-18762.453 | | E(HARM)=0.000 E(CDIH)=13.259 E(NCS )=0.000 E(NOE )=36.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.908 E(kin)=33.720 temperature=2.345 | | Etotal =117.210 grad(E)=0.313 E(BOND)=30.397 E(ANGL)=34.283 | | E(DIHE)=6.576 E(IMPR)=12.819 E(VDW )=43.577 E(ELEC)=106.876 | | E(HARM)=0.000 E(CDIH)=2.669 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 614739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9836.417 E(kin)=3237.690 temperature=225.163 | | Etotal =-13074.107 grad(E)=23.720 E(BOND)=1265.831 E(ANGL)=991.059 | | E(DIHE)=2308.715 E(IMPR)=256.987 E(VDW )=900.821 E(ELEC)=-18843.354 | | E(HARM)=0.000 E(CDIH)=11.978 E(NCS )=0.000 E(NOE )=33.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9832.404 E(kin)=3236.784 temperature=225.100 | | Etotal =-13069.188 grad(E)=23.689 E(BOND)=1288.420 E(ANGL)=982.056 | | E(DIHE)=2311.260 E(IMPR)=249.912 E(VDW )=941.421 E(ELEC)=-18887.881 | | E(HARM)=0.000 E(CDIH)=10.498 E(NCS )=0.000 E(NOE )=35.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.937 E(kin)=18.133 temperature=1.261 | | Etotal =20.761 grad(E)=0.164 E(BOND)=23.969 E(ANGL)=17.248 | | E(DIHE)=4.808 E(IMPR)=7.922 E(VDW )=22.767 E(ELEC)=32.803 | | E(HARM)=0.000 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=3.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9707.033 E(kin)=3252.825 temperature=226.216 | | Etotal =-12959.858 grad(E)=23.902 E(BOND)=1299.410 E(ANGL)=988.857 | | E(DIHE)=2314.714 E(IMPR)=249.863 E(VDW )=932.200 E(ELEC)=-18793.810 | | E(HARM)=0.000 E(CDIH)=12.569 E(NCS )=0.000 E(NOE )=36.340 | | 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 200 steps ----------------------- | E(kin)+E(total)=138.327 E(kin)=31.949 temperature=2.222 | | Etotal =119.983 grad(E)=0.309 E(BOND)=29.612 E(ANGL)=31.165 | | E(DIHE)=6.495 E(IMPR)=11.787 E(VDW )=39.776 E(ELEC)=108.562 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=3.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 velocity [A/ps] : -0.01597 -0.00519 0.00426 ang. mom. [amu A/ps] : 7297.99339 27317.76436 10014.33005 kin. ener. [Kcal/mol] : 0.08654 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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)=-10182.174 E(kin)=2855.266 temperature=198.568 | | Etotal =-13037.440 grad(E)=23.919 E(BOND)=1247.255 E(ANGL)=1029.741 | | E(DIHE)=2308.715 E(IMPR)=273.547 E(VDW )=900.821 E(ELEC)=-18843.354 | | E(HARM)=0.000 E(CDIH)=11.978 E(NCS )=0.000 E(NOE )=33.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10561.903 E(kin)=2881.256 temperature=200.375 | | Etotal =-13443.159 grad(E)=22.680 E(BOND)=1185.278 E(ANGL)=887.697 | | E(DIHE)=2319.598 E(IMPR)=260.396 E(VDW )=979.443 E(ELEC)=-19114.233 | | E(HARM)=0.000 E(CDIH)=7.005 E(NCS )=0.000 E(NOE )=31.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10393.857 E(kin)=2922.382 temperature=203.235 | | Etotal =-13316.239 grad(E)=22.904 E(BOND)=1225.790 E(ANGL)=923.632 | | E(DIHE)=2315.519 E(IMPR)=253.553 E(VDW )=885.496 E(ELEC)=-18964.222 | | E(HARM)=0.000 E(CDIH)=8.987 E(NCS )=0.000 E(NOE )=35.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.933 E(kin)=22.651 temperature=1.575 | | Etotal =114.679 grad(E)=0.337 E(BOND)=17.734 E(ANGL)=31.530 | | E(DIHE)=5.395 E(IMPR)=8.134 E(VDW )=46.416 E(ELEC)=105.258 | | E(HARM)=0.000 E(CDIH)=2.264 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 615290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10653.372 E(kin)=2881.207 temperature=200.372 | | Etotal =-13534.579 grad(E)=22.205 E(BOND)=1197.214 E(ANGL)=879.350 | | E(DIHE)=2326.931 E(IMPR)=221.441 E(VDW )=1041.741 E(ELEC)=-19246.174 | | E(HARM)=0.000 E(CDIH)=7.677 E(NCS )=0.000 E(NOE )=37.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10610.216 E(kin)=2886.519 temperature=200.741 | | Etotal =-13496.735 grad(E)=22.524 E(BOND)=1213.632 E(ANGL)=876.546 | | E(DIHE)=2322.479 E(IMPR)=232.579 E(VDW )=1051.537 E(ELEC)=-19245.132 | | E(HARM)=0.000 E(CDIH)=10.805 E(NCS )=0.000 E(NOE )=40.820 | | 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)=23.199 E(kin)=17.806 temperature=1.238 | | Etotal =27.677 grad(E)=0.241 E(BOND)=14.277 E(ANGL)=14.178 | | E(DIHE)=5.890 E(IMPR)=11.744 E(VDW )=26.197 E(ELEC)=37.284 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=3.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10502.037 E(kin)=2904.450 temperature=201.988 | | Etotal =-13406.487 grad(E)=22.714 E(BOND)=1219.711 E(ANGL)=900.089 | | E(DIHE)=2318.999 E(IMPR)=243.066 E(VDW )=968.516 E(ELEC)=-19104.677 | | E(HARM)=0.000 E(CDIH)=9.896 E(NCS )=0.000 E(NOE )=37.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.743 E(kin)=27.140 temperature=1.887 | | Etotal =122.896 grad(E)=0.349 E(BOND)=17.208 E(ANGL)=33.939 | | E(DIHE)=6.634 E(IMPR)=14.561 E(VDW )=91.174 E(ELEC)=161.128 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=4.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10713.785 E(kin)=2874.220 temperature=199.886 | | Etotal =-13588.004 grad(E)=22.277 E(BOND)=1202.228 E(ANGL)=876.593 | | E(DIHE)=2317.353 E(IMPR)=228.938 E(VDW )=979.501 E(ELEC)=-19236.967 | | E(HARM)=0.000 E(CDIH)=7.406 E(NCS )=0.000 E(NOE )=36.943 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10679.559 E(kin)=2883.306 temperature=200.518 | | Etotal =-13562.866 grad(E)=22.351 E(BOND)=1208.586 E(ANGL)=887.147 | | E(DIHE)=2326.921 E(IMPR)=224.449 E(VDW )=997.909 E(ELEC)=-19255.106 | | E(HARM)=0.000 E(CDIH)=10.809 E(NCS )=0.000 E(NOE )=36.419 | | 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)=24.920 E(kin)=17.401 temperature=1.210 | | Etotal =29.717 grad(E)=0.155 E(BOND)=15.715 E(ANGL)=14.030 | | E(DIHE)=7.447 E(IMPR)=5.598 E(VDW )=35.182 E(ELEC)=34.826 | | E(HARM)=0.000 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=2.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10561.211 E(kin)=2897.402 temperature=201.498 | | Etotal =-13458.613 grad(E)=22.593 E(BOND)=1216.003 E(ANGL)=895.775 | | E(DIHE)=2321.640 E(IMPR)=236.860 E(VDW )=978.314 E(ELEC)=-19154.820 | | E(HARM)=0.000 E(CDIH)=10.200 E(NCS )=0.000 E(NOE )=37.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.228 E(kin)=26.293 temperature=1.829 | | Etotal =125.688 grad(E)=0.344 E(BOND)=17.528 E(ANGL)=29.508 | | E(DIHE)=7.860 E(IMPR)=15.127 E(VDW )=78.399 E(ELEC)=150.802 | | E(HARM)=0.000 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=4.257 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10678.925 E(kin)=2856.227 temperature=198.634 | | Etotal =-13535.152 grad(E)=22.072 E(BOND)=1223.845 E(ANGL)=896.227 | | E(DIHE)=2340.246 E(IMPR)=222.047 E(VDW )=1052.655 E(ELEC)=-19316.164 | | E(HARM)=0.000 E(CDIH)=10.772 E(NCS )=0.000 E(NOE )=35.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10692.814 E(kin)=2871.131 temperature=199.671 | | Etotal =-13563.945 grad(E)=22.206 E(BOND)=1199.803 E(ANGL)=882.506 | | E(DIHE)=2331.051 E(IMPR)=227.135 E(VDW )=1019.823 E(ELEC)=-19268.439 | | E(HARM)=0.000 E(CDIH)=9.621 E(NCS )=0.000 E(NOE )=34.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.418 E(kin)=17.750 temperature=1.234 | | Etotal =19.390 grad(E)=0.136 E(BOND)=15.955 E(ANGL)=12.151 | | E(DIHE)=7.919 E(IMPR)=6.552 E(VDW )=19.942 E(ELEC)=31.816 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=1.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10594.112 E(kin)=2890.835 temperature=201.041 | | Etotal =-13484.946 grad(E)=22.496 E(BOND)=1211.953 E(ANGL)=892.458 | | E(DIHE)=2323.993 E(IMPR)=234.429 E(VDW )=988.691 E(ELEC)=-19183.225 | | E(HARM)=0.000 E(CDIH)=10.056 E(NCS )=0.000 E(NOE )=36.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.837 E(kin)=26.957 temperature=1.875 | | Etotal =118.416 grad(E)=0.349 E(BOND)=18.527 E(ANGL)=26.888 | | E(DIHE)=8.867 E(IMPR)=14.145 E(VDW )=70.939 E(ELEC)=140.462 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=3.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 velocity [A/ps] : 0.03280 0.01216 -0.01856 ang. mom. [amu A/ps] : 79275.95266 -3477.65591 137102.59828 kin. ener. [Kcal/mol] : 0.45209 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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)=-11033.381 E(kin)=2478.943 temperature=172.396 | | Etotal =-13512.324 grad(E)=22.147 E(BOND)=1204.109 E(ANGL)=931.460 | | E(DIHE)=2340.246 E(IMPR)=229.377 E(VDW )=1052.655 E(ELEC)=-19316.164 | | E(HARM)=0.000 E(CDIH)=10.772 E(NCS )=0.000 E(NOE )=35.220 | | 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 619430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11396.215 E(kin)=2532.385 temperature=176.113 | | Etotal =-13928.600 grad(E)=21.297 E(BOND)=1143.360 E(ANGL)=808.264 | | E(DIHE)=2318.533 E(IMPR)=218.824 E(VDW )=1039.699 E(ELEC)=-19496.933 | | E(HARM)=0.000 E(CDIH)=9.396 E(NCS )=0.000 E(NOE )=30.258 | | 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)=-11248.701 E(kin)=2562.022 temperature=178.174 | | Etotal =-13810.723 grad(E)=21.372 E(BOND)=1152.215 E(ANGL)=830.824 | | E(DIHE)=2335.761 E(IMPR)=214.256 E(VDW )=1015.282 E(ELEC)=-19402.393 | | E(HARM)=0.000 E(CDIH)=9.583 E(NCS )=0.000 E(NOE )=33.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.898 E(kin)=29.427 temperature=2.047 | | Etotal =110.492 grad(E)=0.293 E(BOND)=18.888 E(ANGL)=25.972 | | E(DIHE)=8.272 E(IMPR)=8.435 E(VDW )=24.574 E(ELEC)=63.094 | | E(HARM)=0.000 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=1.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11490.137 E(kin)=2535.462 temperature=176.327 | | Etotal =-14025.599 grad(E)=20.867 E(BOND)=1129.570 E(ANGL)=800.338 | | E(DIHE)=2323.795 E(IMPR)=200.776 E(VDW )=1160.946 E(ELEC)=-19683.408 | | E(HARM)=0.000 E(CDIH)=8.511 E(NCS )=0.000 E(NOE )=33.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11452.214 E(kin)=2527.556 temperature=175.777 | | Etotal =-13979.770 grad(E)=20.965 E(BOND)=1136.923 E(ANGL)=813.242 | | E(DIHE)=2320.492 E(IMPR)=207.348 E(VDW )=1086.959 E(ELEC)=-19590.003 | | E(HARM)=0.000 E(CDIH)=8.947 E(NCS )=0.000 E(NOE )=36.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.001 E(kin)=19.120 temperature=1.330 | | Etotal =31.199 grad(E)=0.161 E(BOND)=18.553 E(ANGL)=13.221 | | E(DIHE)=4.125 E(IMPR)=5.116 E(VDW )=56.248 E(ELEC)=77.324 | | E(HARM)=0.000 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=3.273 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11350.457 E(kin)=2544.789 temperature=176.976 | | Etotal =-13895.246 grad(E)=21.169 E(BOND)=1144.569 E(ANGL)=822.033 | | E(DIHE)=2328.126 E(IMPR)=210.802 E(VDW )=1051.120 E(ELEC)=-19496.198 | | E(HARM)=0.000 E(CDIH)=9.265 E(NCS )=0.000 E(NOE )=35.036 | | 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 100 steps ----------------------- | E(kin)+E(total)=135.271 E(kin)=30.212 temperature=2.101 | | Etotal =117.197 grad(E)=0.312 E(BOND)=20.222 E(ANGL)=22.404 | | E(DIHE)=10.050 E(IMPR)=7.784 E(VDW )=56.287 E(ELEC)=117.385 | | E(HARM)=0.000 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=2.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11481.893 E(kin)=2498.297 temperature=173.742 | | Etotal =-13980.190 grad(E)=21.132 E(BOND)=1107.177 E(ANGL)=805.706 | | E(DIHE)=2331.776 E(IMPR)=219.704 E(VDW )=1071.922 E(ELEC)=-19563.520 | | E(HARM)=0.000 E(CDIH)=9.140 E(NCS )=0.000 E(NOE )=37.906 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11515.864 E(kin)=2514.777 temperature=174.889 | | Etotal =-14030.641 grad(E)=20.814 E(BOND)=1127.856 E(ANGL)=798.677 | | E(DIHE)=2328.719 E(IMPR)=206.198 E(VDW )=1118.457 E(ELEC)=-19659.657 | | E(HARM)=0.000 E(CDIH)=9.152 E(NCS )=0.000 E(NOE )=39.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.360 E(kin)=21.569 temperature=1.500 | | Etotal =24.555 grad(E)=0.145 E(BOND)=18.014 E(ANGL)=15.821 | | E(DIHE)=3.414 E(IMPR)=9.786 E(VDW )=28.598 E(ELEC)=45.506 | | E(HARM)=0.000 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=4.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11405.593 E(kin)=2534.785 temperature=176.280 | | Etotal =-13940.378 grad(E)=21.051 E(BOND)=1138.998 E(ANGL)=814.248 | | E(DIHE)=2328.324 E(IMPR)=209.268 E(VDW )=1073.566 E(ELEC)=-19550.684 | | E(HARM)=0.000 E(CDIH)=9.227 E(NCS )=0.000 E(NOE )=36.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.387 E(kin)=31.044 temperature=2.159 | | Etotal =115.894 grad(E)=0.316 E(BOND)=21.044 E(ANGL)=23.223 | | E(DIHE)=8.444 E(IMPR)=8.777 E(VDW )=58.244 E(ELEC)=125.753 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=4.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11558.138 E(kin)=2522.938 temperature=175.456 | | Etotal =-14081.076 grad(E)=20.731 E(BOND)=1125.363 E(ANGL)=801.712 | | E(DIHE)=2330.947 E(IMPR)=209.295 E(VDW )=1038.741 E(ELEC)=-19632.186 | | E(HARM)=0.000 E(CDIH)=6.447 E(NCS )=0.000 E(NOE )=38.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11509.145 E(kin)=2525.975 temperature=175.667 | | Etotal =-14035.121 grad(E)=20.834 E(BOND)=1121.586 E(ANGL)=813.504 | | E(DIHE)=2328.450 E(IMPR)=212.803 E(VDW )=1041.307 E(ELEC)=-19595.247 | | E(HARM)=0.000 E(CDIH)=8.395 E(NCS )=0.000 E(NOE )=34.081 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.014 E(kin)=13.686 temperature=0.952 | | Etotal =34.240 grad(E)=0.133 E(BOND)=15.234 E(ANGL)=15.232 | | E(DIHE)=5.949 E(IMPR)=6.294 E(VDW )=18.444 E(ELEC)=17.196 | | E(HARM)=0.000 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=2.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11431.481 E(kin)=2532.583 temperature=176.127 | | Etotal =-13964.063 grad(E)=20.996 E(BOND)=1134.645 E(ANGL)=814.062 | | E(DIHE)=2328.356 E(IMPR)=210.151 E(VDW )=1065.501 E(ELEC)=-19561.825 | | E(HARM)=0.000 E(CDIH)=9.019 E(NCS )=0.000 E(NOE )=36.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.366 E(kin)=28.003 temperature=1.947 | | Etotal =109.771 grad(E)=0.297 E(BOND)=21.143 E(ANGL)=21.508 | | E(DIHE)=7.895 E(IMPR)=8.368 E(VDW )=53.146 E(ELEC)=110.935 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=3.885 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 velocity [A/ps] : 0.01561 -0.00121 0.03879 ang. mom. [amu A/ps] : 26194.01254 -26038.79092 111090.81084 kin. ener. [Kcal/mol] : 0.50427 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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)=-11875.531 E(kin)=2173.391 temperature=151.147 | | Etotal =-14048.922 grad(E)=20.896 E(BOND)=1116.695 E(ANGL)=834.761 | | E(DIHE)=2330.947 E(IMPR)=217.068 E(VDW )=1038.741 E(ELEC)=-19632.186 | | E(HARM)=0.000 E(CDIH)=6.447 E(NCS )=0.000 E(NOE )=38.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12262.413 E(kin)=2159.174 temperature=150.158 | | Etotal =-14421.587 grad(E)=19.668 E(BOND)=1060.294 E(ANGL)=734.256 | | E(DIHE)=2325.285 E(IMPR)=207.220 E(VDW )=1161.409 E(ELEC)=-19953.097 | | E(HARM)=0.000 E(CDIH)=8.590 E(NCS )=0.000 E(NOE )=34.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12110.471 E(kin)=2203.857 temperature=153.266 | | Etotal =-14314.328 grad(E)=19.795 E(BOND)=1078.082 E(ANGL)=745.825 | | E(DIHE)=2329.247 E(IMPR)=207.508 E(VDW )=1063.522 E(ELEC)=-19783.435 | | E(HARM)=0.000 E(CDIH)=9.629 E(NCS )=0.000 E(NOE )=35.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.270 E(kin)=22.895 temperature=1.592 | | Etotal =99.855 grad(E)=0.318 E(BOND)=19.548 E(ANGL)=24.251 | | E(DIHE)=5.252 E(IMPR)=4.866 E(VDW )=43.732 E(ELEC)=106.339 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=2.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12333.666 E(kin)=2151.381 temperature=149.616 | | Etotal =-14485.047 grad(E)=19.251 E(BOND)=1052.519 E(ANGL)=720.891 | | E(DIHE)=2322.964 E(IMPR)=189.946 E(VDW )=1221.339 E(ELEC)=-20034.643 | | E(HARM)=0.000 E(CDIH)=10.469 E(NCS )=0.000 E(NOE )=31.467 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12322.437 E(kin)=2164.963 temperature=150.561 | | Etotal =-14487.400 grad(E)=19.321 E(BOND)=1063.096 E(ANGL)=715.354 | | E(DIHE)=2328.396 E(IMPR)=189.589 E(VDW )=1192.358 E(ELEC)=-20021.166 | | E(HARM)=0.000 E(CDIH)=9.501 E(NCS )=0.000 E(NOE )=35.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.848 E(kin)=20.773 temperature=1.445 | | Etotal =34.323 grad(E)=0.214 E(BOND)=19.219 E(ANGL)=11.119 | | E(DIHE)=4.030 E(IMPR)=8.087 E(VDW )=17.397 E(ELEC)=39.694 | | E(HARM)=0.000 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=2.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12216.454 E(kin)=2184.410 temperature=151.913 | | Etotal =-14400.864 grad(E)=19.558 E(BOND)=1070.589 E(ANGL)=730.590 | | E(DIHE)=2328.822 E(IMPR)=198.549 E(VDW )=1127.940 E(ELEC)=-19902.300 | | E(HARM)=0.000 E(CDIH)=9.565 E(NCS )=0.000 E(NOE )=35.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.378 E(kin)=29.258 temperature=2.035 | | Etotal =114.293 grad(E)=0.360 E(BOND)=20.782 E(ANGL)=24.249 | | E(DIHE)=4.701 E(IMPR)=11.172 E(VDW )=72.507 E(ELEC)=143.425 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=2.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12349.958 E(kin)=2147.653 temperature=149.357 | | Etotal =-14497.612 grad(E)=19.312 E(BOND)=1054.510 E(ANGL)=717.907 | | E(DIHE)=2339.821 E(IMPR)=186.512 E(VDW )=1137.447 E(ELEC)=-19976.196 | | E(HARM)=0.000 E(CDIH)=11.813 E(NCS )=0.000 E(NOE )=30.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12351.728 E(kin)=2159.023 temperature=150.148 | | Etotal =-14510.751 grad(E)=19.206 E(BOND)=1059.495 E(ANGL)=715.783 | | E(DIHE)=2326.691 E(IMPR)=189.447 E(VDW )=1186.478 E(ELEC)=-20031.293 | | E(HARM)=0.000 E(CDIH)=8.582 E(NCS )=0.000 E(NOE )=34.067 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.661 E(kin)=12.635 temperature=0.879 | | Etotal =14.318 grad(E)=0.143 E(BOND)=17.999 E(ANGL)=9.554 | | E(DIHE)=6.462 E(IMPR)=5.216 E(VDW )=42.884 E(ELEC)=40.961 | | E(HARM)=0.000 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=4.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12261.545 E(kin)=2175.948 temperature=151.325 | | Etotal =-14437.493 grad(E)=19.440 E(BOND)=1066.891 E(ANGL)=725.654 | | E(DIHE)=2328.111 E(IMPR)=195.515 E(VDW )=1147.452 E(ELEC)=-19945.298 | | E(HARM)=0.000 E(CDIH)=9.237 E(NCS )=0.000 E(NOE )=34.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.467 E(kin)=27.697 temperature=1.926 | | Etotal =107.053 grad(E)=0.348 E(BOND)=20.574 E(ANGL)=21.706 | | E(DIHE)=5.446 E(IMPR)=10.521 E(VDW )=69.853 E(ELEC)=134.055 | | E(HARM)=0.000 E(CDIH)=2.067 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 628215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12332.803 E(kin)=2152.708 temperature=149.709 | | Etotal =-14485.511 grad(E)=19.262 E(BOND)=1075.457 E(ANGL)=707.684 | | E(DIHE)=2338.193 E(IMPR)=192.175 E(VDW )=1167.292 E(ELEC)=-20011.612 | | E(HARM)=0.000 E(CDIH)=6.968 E(NCS )=0.000 E(NOE )=38.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12358.068 E(kin)=2154.828 temperature=149.856 | | Etotal =-14512.895 grad(E)=19.198 E(BOND)=1059.083 E(ANGL)=715.608 | | E(DIHE)=2345.298 E(IMPR)=190.389 E(VDW )=1121.415 E(ELEC)=-19985.120 | | E(HARM)=0.000 E(CDIH)=8.497 E(NCS )=0.000 E(NOE )=31.934 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.662 E(kin)=12.933 temperature=0.899 | | Etotal =17.468 grad(E)=0.140 E(BOND)=19.828 E(ANGL)=13.290 | | E(DIHE)=7.151 E(IMPR)=6.151 E(VDW )=18.875 E(ELEC)=22.170 | | E(HARM)=0.000 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=2.714 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12285.676 E(kin)=2170.668 temperature=150.958 | | Etotal =-14456.344 grad(E)=19.380 E(BOND)=1064.939 E(ANGL)=723.143 | | E(DIHE)=2332.408 E(IMPR)=194.233 E(VDW )=1140.943 E(ELEC)=-19955.254 | | E(HARM)=0.000 E(CDIH)=9.052 E(NCS )=0.000 E(NOE )=34.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.945 E(kin)=26.473 temperature=1.841 | | Etotal =98.679 grad(E)=0.326 E(BOND)=20.668 E(ANGL)=20.407 | | E(DIHE)=9.509 E(IMPR)=9.869 E(VDW )=62.255 E(ELEC)=117.891 | | E(HARM)=0.000 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=3.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 velocity [A/ps] : -0.00178 0.00354 -0.01116 ang. mom. [amu A/ps] : -45041.12416 71035.90918 52696.10926 kin. ener. [Kcal/mol] : 0.04042 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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)=-12628.647 E(kin)=1822.484 temperature=126.743 | | Etotal =-14451.132 grad(E)=19.444 E(BOND)=1075.457 E(ANGL)=737.625 | | E(DIHE)=2338.193 E(IMPR)=196.613 E(VDW )=1167.292 E(ELEC)=-20011.612 | | E(HARM)=0.000 E(CDIH)=6.968 E(NCS )=0.000 E(NOE )=38.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13068.671 E(kin)=1804.129 temperature=125.467 | | Etotal =-14872.801 grad(E)=17.866 E(BOND)=982.965 E(ANGL)=656.689 | | E(DIHE)=2332.580 E(IMPR)=161.333 E(VDW )=1151.224 E(ELEC)=-20205.605 | | E(HARM)=0.000 E(CDIH)=14.428 E(NCS )=0.000 E(NOE )=33.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12902.262 E(kin)=1850.466 temperature=128.689 | | Etotal =-14752.728 grad(E)=18.245 E(BOND)=1001.322 E(ANGL)=670.405 | | E(DIHE)=2338.258 E(IMPR)=178.953 E(VDW )=1133.112 E(ELEC)=-20115.652 | | E(HARM)=0.000 E(CDIH)=8.468 E(NCS )=0.000 E(NOE )=32.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.717 E(kin)=29.538 temperature=2.054 | | Etotal =115.671 grad(E)=0.405 E(BOND)=20.804 E(ANGL)=21.310 | | E(DIHE)=7.875 E(IMPR)=9.253 E(VDW )=15.015 E(ELEC)=70.026 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=1.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13149.343 E(kin)=1789.170 temperature=124.427 | | Etotal =-14938.513 grad(E)=17.876 E(BOND)=990.290 E(ANGL)=649.469 | | E(DIHE)=2326.605 E(IMPR)=176.016 E(VDW )=1298.701 E(ELEC)=-20417.144 | | E(HARM)=0.000 E(CDIH)=8.018 E(NCS )=0.000 E(NOE )=29.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13116.173 E(kin)=1807.120 temperature=125.675 | | Etotal =-14923.293 grad(E)=17.713 E(BOND)=981.947 E(ANGL)=644.767 | | E(DIHE)=2329.997 E(IMPR)=172.901 E(VDW )=1216.592 E(ELEC)=-20311.994 | | E(HARM)=0.000 E(CDIH)=8.436 E(NCS )=0.000 E(NOE )=34.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.339 E(kin)=12.327 temperature=0.857 | | Etotal =27.036 grad(E)=0.135 E(BOND)=13.033 E(ANGL)=8.246 | | E(DIHE)=4.017 E(IMPR)=4.932 E(VDW )=50.429 E(ELEC)=75.460 | | E(HARM)=0.000 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=3.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13009.218 E(kin)=1828.793 temperature=127.182 | | Etotal =-14838.011 grad(E)=17.979 E(BOND)=991.634 E(ANGL)=657.586 | | E(DIHE)=2334.128 E(IMPR)=175.927 E(VDW )=1174.852 E(ELEC)=-20213.823 | | E(HARM)=0.000 E(CDIH)=8.452 E(NCS )=0.000 E(NOE )=33.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.461 E(kin)=31.336 temperature=2.179 | | Etotal =119.701 grad(E)=0.403 E(BOND)=19.879 E(ANGL)=20.625 | | E(DIHE)=7.493 E(IMPR)=8.008 E(VDW )=55.915 E(ELEC)=122.215 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=3.038 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13158.701 E(kin)=1778.492 temperature=123.684 | | Etotal =-14937.193 grad(E)=17.713 E(BOND)=976.082 E(ANGL)=648.642 | | E(DIHE)=2329.698 E(IMPR)=178.372 E(VDW )=1345.944 E(ELEC)=-20455.105 | | E(HARM)=0.000 E(CDIH)=7.491 E(NCS )=0.000 E(NOE )=31.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13169.755 E(kin)=1798.160 temperature=125.052 | | Etotal =-14967.915 grad(E)=17.590 E(BOND)=977.608 E(ANGL)=630.370 | | E(DIHE)=2325.156 E(IMPR)=174.284 E(VDW )=1318.952 E(ELEC)=-20439.449 | | E(HARM)=0.000 E(CDIH)=9.483 E(NCS )=0.000 E(NOE )=35.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.650 E(kin)=11.709 temperature=0.814 | | Etotal =12.610 grad(E)=0.154 E(BOND)=12.397 E(ANGL)=9.599 | | E(DIHE)=5.361 E(IMPR)=5.831 E(VDW )=17.444 E(ELEC)=18.162 | | E(HARM)=0.000 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=3.607 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13062.730 E(kin)=1818.582 temperature=126.472 | | Etotal =-14881.312 grad(E)=17.849 E(BOND)=986.959 E(ANGL)=648.514 | | E(DIHE)=2331.137 E(IMPR)=175.379 E(VDW )=1222.885 E(ELEC)=-20289.032 | | E(HARM)=0.000 E(CDIH)=8.796 E(NCS )=0.000 E(NOE )=34.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.900 E(kin)=30.147 temperature=2.097 | | Etotal =115.565 grad(E)=0.387 E(BOND)=18.931 E(ANGL)=21.884 | | E(DIHE)=8.055 E(IMPR)=7.395 E(VDW )=82.463 E(ELEC)=146.220 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=3.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13156.443 E(kin)=1791.193 temperature=124.567 | | Etotal =-14947.636 grad(E)=17.658 E(BOND)=984.359 E(ANGL)=639.037 | | E(DIHE)=2325.198 E(IMPR)=182.861 E(VDW )=1221.491 E(ELEC)=-20339.220 | | E(HARM)=0.000 E(CDIH)=5.987 E(NCS )=0.000 E(NOE )=32.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13150.801 E(kin)=1797.676 temperature=125.018 | | Etotal =-14948.478 grad(E)=17.609 E(BOND)=981.156 E(ANGL)=636.980 | | E(DIHE)=2335.513 E(IMPR)=177.552 E(VDW )=1277.344 E(ELEC)=-20395.876 | | E(HARM)=0.000 E(CDIH)=8.076 E(NCS )=0.000 E(NOE )=30.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.627 E(kin)=14.496 temperature=1.008 | | Etotal =15.953 grad(E)=0.180 E(BOND)=13.057 E(ANGL)=15.353 | | E(DIHE)=7.145 E(IMPR)=5.340 E(VDW )=27.214 E(ELEC)=32.775 | | E(HARM)=0.000 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=1.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13084.748 E(kin)=1813.356 temperature=126.109 | | Etotal =-14898.103 grad(E)=17.789 E(BOND)=985.508 E(ANGL)=645.630 | | E(DIHE)=2332.231 E(IMPR)=175.922 E(VDW )=1236.500 E(ELEC)=-20315.743 | | E(HARM)=0.000 E(CDIH)=8.616 E(NCS )=0.000 E(NOE )=33.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.916 E(kin)=28.568 temperature=1.987 | | Etotal =104.527 grad(E)=0.362 E(BOND)=17.825 E(ANGL)=21.049 | | E(DIHE)=8.064 E(IMPR)=7.002 E(VDW )=76.429 E(ELEC)=135.810 | | E(HARM)=0.000 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=3.382 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 velocity [A/ps] : 0.00671 -0.00899 -0.00274 ang. mom. [amu A/ps] : -48069.06397 -68620.29727 52916.48732 kin. ener. [Kcal/mol] : 0.03844 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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)=-13493.670 E(kin)=1430.555 temperature=99.487 | | Etotal =-14924.225 grad(E)=17.771 E(BOND)=984.359 E(ANGL)=662.448 | | E(DIHE)=2325.198 E(IMPR)=182.861 E(VDW )=1221.491 E(ELEC)=-20339.220 | | E(HARM)=0.000 E(CDIH)=5.987 E(NCS )=0.000 E(NOE )=32.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13875.977 E(kin)=1441.814 temperature=100.270 | | Etotal =-15317.791 grad(E)=16.344 E(BOND)=903.224 E(ANGL)=561.414 | | E(DIHE)=2323.207 E(IMPR)=162.598 E(VDW )=1253.702 E(ELEC)=-20565.118 | | E(HARM)=0.000 E(CDIH)=10.185 E(NCS )=0.000 E(NOE )=32.997 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13727.587 E(kin)=1484.550 temperature=103.242 | | Etotal =-15212.137 grad(E)=16.586 E(BOND)=921.401 E(ANGL)=586.617 | | E(DIHE)=2331.196 E(IMPR)=163.520 E(VDW )=1218.482 E(ELEC)=-20472.604 | | E(HARM)=0.000 E(CDIH)=7.719 E(NCS )=0.000 E(NOE )=31.532 | | 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)=119.359 E(kin)=25.772 temperature=1.792 | | Etotal =101.677 grad(E)=0.351 E(BOND)=19.190 E(ANGL)=21.675 | | E(DIHE)=5.346 E(IMPR)=5.183 E(VDW )=16.244 E(ELEC)=75.639 | | E(HARM)=0.000 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=2.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13971.950 E(kin)=1428.308 temperature=99.331 | | Etotal =-15400.259 grad(E)=15.929 E(BOND)=902.335 E(ANGL)=546.535 | | E(DIHE)=2319.653 E(IMPR)=156.375 E(VDW )=1365.062 E(ELEC)=-20730.717 | | E(HARM)=0.000 E(CDIH)=7.757 E(NCS )=0.000 E(NOE )=32.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13927.467 E(kin)=1449.242 temperature=100.787 | | Etotal =-15376.709 grad(E)=16.067 E(BOND)=903.210 E(ANGL)=554.501 | | E(DIHE)=2318.260 E(IMPR)=156.622 E(VDW )=1323.441 E(ELEC)=-20676.516 | | E(HARM)=0.000 E(CDIH)=8.712 E(NCS )=0.000 E(NOE )=35.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.762 E(kin)=12.417 temperature=0.864 | | Etotal =28.881 grad(E)=0.125 E(BOND)=12.311 E(ANGL)=8.271 | | E(DIHE)=3.335 E(IMPR)=3.748 E(VDW )=31.752 E(ELEC)=54.805 | | E(HARM)=0.000 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=2.191 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13827.527 E(kin)=1466.896 temperature=102.014 | | Etotal =-15294.423 grad(E)=16.327 E(BOND)=912.305 E(ANGL)=570.559 | | E(DIHE)=2324.728 E(IMPR)=160.071 E(VDW )=1270.961 E(ELEC)=-20574.560 | | E(HARM)=0.000 E(CDIH)=8.215 E(NCS )=0.000 E(NOE )=33.297 | | 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 100 steps ----------------------- | E(kin)+E(total)=132.382 E(kin)=26.849 temperature=1.867 | | Etotal =111.163 grad(E)=0.370 E(BOND)=18.511 E(ANGL)=22.956 | | E(DIHE)=7.854 E(IMPR)=5.688 E(VDW )=58.224 E(ELEC)=121.480 | | E(HARM)=0.000 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=2.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13969.254 E(kin)=1423.274 temperature=98.981 | | Etotal =-15392.528 grad(E)=16.103 E(BOND)=903.414 E(ANGL)=556.610 | | E(DIHE)=2337.185 E(IMPR)=141.342 E(VDW )=1309.398 E(ELEC)=-20685.111 | | E(HARM)=0.000 E(CDIH)=8.940 E(NCS )=0.000 E(NOE )=35.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13972.932 E(kin)=1437.475 temperature=99.968 | | Etotal =-15410.407 grad(E)=15.954 E(BOND)=901.038 E(ANGL)=555.293 | | E(DIHE)=2326.330 E(IMPR)=151.184 E(VDW )=1357.590 E(ELEC)=-20743.450 | | E(HARM)=0.000 E(CDIH)=8.713 E(NCS )=0.000 E(NOE )=32.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.029 E(kin)=10.846 temperature=0.754 | | Etotal =12.200 grad(E)=0.105 E(BOND)=9.911 E(ANGL)=7.619 | | E(DIHE)=4.054 E(IMPR)=6.160 E(VDW )=26.413 E(ELEC)=30.906 | | E(HARM)=0.000 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=1.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13875.995 E(kin)=1457.089 temperature=101.332 | | Etotal =-15333.084 grad(E)=16.202 E(BOND)=908.549 E(ANGL)=565.470 | | E(DIHE)=2325.262 E(IMPR)=157.109 E(VDW )=1299.838 E(ELEC)=-20630.856 | | E(HARM)=0.000 E(CDIH)=8.381 E(NCS )=0.000 E(NOE )=33.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.055 E(kin)=26.686 temperature=1.856 | | Etotal =106.194 grad(E)=0.355 E(BOND)=17.011 E(ANGL)=20.554 | | E(DIHE)=6.868 E(IMPR)=7.195 E(VDW )=64.500 E(ELEC)=128.434 | | E(HARM)=0.000 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=2.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13938.799 E(kin)=1452.345 temperature=101.002 | | Etotal =-15391.144 grad(E)=15.875 E(BOND)=894.566 E(ANGL)=561.032 | | E(DIHE)=2331.163 E(IMPR)=160.818 E(VDW )=1294.430 E(ELEC)=-20673.746 | | E(HARM)=0.000 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=34.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13953.464 E(kin)=1434.625 temperature=99.770 | | Etotal =-15388.089 grad(E)=15.990 E(BOND)=903.375 E(ANGL)=555.992 | | E(DIHE)=2335.328 E(IMPR)=154.172 E(VDW )=1311.323 E(ELEC)=-20687.517 | | E(HARM)=0.000 E(CDIH)=8.475 E(NCS )=0.000 E(NOE )=30.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.530 E(kin)=8.083 temperature=0.562 | | Etotal =12.318 grad(E)=0.130 E(BOND)=8.736 E(ANGL)=10.429 | | E(DIHE)=3.843 E(IMPR)=5.336 E(VDW )=18.285 E(ELEC)=20.332 | | E(HARM)=0.000 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=1.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13895.363 E(kin)=1451.473 temperature=100.942 | | Etotal =-15346.835 grad(E)=16.149 E(BOND)=907.256 E(ANGL)=563.101 | | E(DIHE)=2327.778 E(IMPR)=156.375 E(VDW )=1302.709 E(ELEC)=-20645.022 | | E(HARM)=0.000 E(CDIH)=8.405 E(NCS )=0.000 E(NOE )=32.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.959 E(kin)=25.398 temperature=1.766 | | Etotal =95.200 grad(E)=0.327 E(BOND)=15.529 E(ANGL)=18.997 | | E(DIHE)=7.621 E(IMPR)=6.896 E(VDW )=56.820 E(ELEC)=114.354 | | E(HARM)=0.000 E(CDIH)=1.353 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] : 25.94580 -9.64745 -7.29353 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 velocity [A/ps] : -0.01969 0.00486 -0.00332 ang. mom. [amu A/ps] : 15983.75821 47222.82057 40389.30089 kin. ener. [Kcal/mol] : 0.12176 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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)=-14332.547 E(kin)=1058.597 temperature=73.619 | | Etotal =-15391.144 grad(E)=15.875 E(BOND)=894.566 E(ANGL)=561.032 | | E(DIHE)=2331.163 E(IMPR)=160.818 E(VDW )=1294.430 E(ELEC)=-20673.746 | | E(HARM)=0.000 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=34.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14684.152 E(kin)=1089.981 temperature=75.802 | | Etotal =-15774.133 grad(E)=13.909 E(BOND)=830.075 E(ANGL)=485.601 | | E(DIHE)=2334.342 E(IMPR)=130.075 E(VDW )=1312.309 E(ELEC)=-20908.608 | | E(HARM)=0.000 E(CDIH)=7.517 E(NCS )=0.000 E(NOE )=34.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14552.921 E(kin)=1121.602 temperature=78.001 | | Etotal =-15674.523 grad(E)=14.340 E(BOND)=829.358 E(ANGL)=495.424 | | E(DIHE)=2334.622 E(IMPR)=140.640 E(VDW )=1290.421 E(ELEC)=-20806.050 | | E(HARM)=0.000 E(CDIH)=7.500 E(NCS )=0.000 E(NOE )=33.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.436 E(kin)=26.760 temperature=1.861 | | Etotal =92.813 grad(E)=0.451 E(BOND)=16.626 E(ANGL)=19.711 | | E(DIHE)=3.498 E(IMPR)=7.065 E(VDW )=6.283 E(ELEC)=66.685 | | E(HARM)=0.000 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=2.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14743.312 E(kin)=1085.470 temperature=75.488 | | Etotal =-15828.782 grad(E)=13.597 E(BOND)=821.499 E(ANGL)=459.626 | | E(DIHE)=2330.919 E(IMPR)=135.890 E(VDW )=1415.876 E(ELEC)=-21030.345 | | E(HARM)=0.000 E(CDIH)=6.909 E(NCS )=0.000 E(NOE )=30.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14722.208 E(kin)=1085.339 temperature=75.479 | | Etotal =-15807.547 grad(E)=13.818 E(BOND)=810.710 E(ANGL)=474.647 | | E(DIHE)=2332.345 E(IMPR)=133.131 E(VDW )=1384.311 E(ELEC)=-20983.183 | | E(HARM)=0.000 E(CDIH)=8.274 E(NCS )=0.000 E(NOE )=32.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.416 E(kin)=11.158 temperature=0.776 | | Etotal =17.412 grad(E)=0.190 E(BOND)=11.036 E(ANGL)=9.380 | | E(DIHE)=2.939 E(IMPR)=4.329 E(VDW )=30.223 E(ELEC)=43.108 | | E(HARM)=0.000 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=1.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14637.565 E(kin)=1103.470 temperature=76.740 | | Etotal =-15741.035 grad(E)=14.079 E(BOND)=820.034 E(ANGL)=485.035 | | E(DIHE)=2333.483 E(IMPR)=136.886 E(VDW )=1337.366 E(ELEC)=-20894.617 | | E(HARM)=0.000 E(CDIH)=7.887 E(NCS )=0.000 E(NOE )=32.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.820 E(kin)=27.369 temperature=1.903 | | Etotal =94.247 grad(E)=0.434 E(BOND)=16.913 E(ANGL)=18.606 | | E(DIHE)=3.426 E(IMPR)=6.959 E(VDW )=51.771 E(ELEC)=104.865 | | E(HARM)=0.000 E(CDIH)=1.245 E(NCS )=0.000 E(NOE )=2.145 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14754.768 E(kin)=1089.418 temperature=75.763 | | Etotal =-15844.186 grad(E)=13.680 E(BOND)=800.721 E(ANGL)=463.928 | | E(DIHE)=2319.210 E(IMPR)=138.397 E(VDW )=1336.861 E(ELEC)=-20941.402 | | E(HARM)=0.000 E(CDIH)=7.375 E(NCS )=0.000 E(NOE )=30.724 | | 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)=-14758.860 E(kin)=1080.168 temperature=75.120 | | Etotal =-15839.028 grad(E)=13.703 E(BOND)=807.975 E(ANGL)=470.963 | | E(DIHE)=2322.368 E(IMPR)=135.257 E(VDW )=1371.691 E(ELEC)=-20987.897 | | E(HARM)=0.000 E(CDIH)=8.046 E(NCS )=0.000 E(NOE )=32.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.694 E(kin)=9.732 temperature=0.677 | | Etotal =9.070 grad(E)=0.130 E(BOND)=11.127 E(ANGL)=6.796 | | E(DIHE)=3.193 E(IMPR)=4.420 E(VDW )=32.981 E(ELEC)=38.684 | | E(HARM)=0.000 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=1.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14677.996 E(kin)=1095.703 temperature=76.200 | | Etotal =-15773.699 grad(E)=13.954 E(BOND)=816.014 E(ANGL)=480.345 | | E(DIHE)=2329.778 E(IMPR)=136.343 E(VDW )=1348.808 E(ELEC)=-20925.710 | | E(HARM)=0.000 E(CDIH)=7.940 E(NCS )=0.000 E(NOE )=32.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.558 E(kin)=25.527 temperature=1.775 | | Etotal =89.906 grad(E)=0.403 E(BOND)=16.257 E(ANGL)=17.035 | | E(DIHE)=6.219 E(IMPR)=6.276 E(VDW )=49.104 E(ELEC)=98.810 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=1.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14743.973 E(kin)=1067.882 temperature=74.265 | | Etotal =-15811.855 grad(E)=13.788 E(BOND)=813.781 E(ANGL)=479.807 | | E(DIHE)=2319.741 E(IMPR)=137.885 E(VDW )=1340.474 E(ELEC)=-20944.410 | | E(HARM)=0.000 E(CDIH)=6.688 E(NCS )=0.000 E(NOE )=34.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14748.915 E(kin)=1076.626 temperature=74.873 | | Etotal =-15825.541 grad(E)=13.737 E(BOND)=808.542 E(ANGL)=480.788 | | E(DIHE)=2322.205 E(IMPR)=138.361 E(VDW )=1337.325 E(ELEC)=-20951.847 | | E(HARM)=0.000 E(CDIH)=7.129 E(NCS )=0.000 E(NOE )=31.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.528 E(kin)=6.693 temperature=0.465 | | Etotal =7.655 grad(E)=0.099 E(BOND)=8.806 E(ANGL)=7.021 | | E(DIHE)=3.159 E(IMPR)=3.259 E(VDW )=4.101 E(ELEC)=9.283 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=2.390 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14695.726 E(kin)=1090.933 temperature=75.868 | | Etotal =-15786.660 grad(E)=13.900 E(BOND)=814.146 E(ANGL)=480.455 | | E(DIHE)=2327.885 E(IMPR)=136.847 E(VDW )=1345.937 E(ELEC)=-20932.244 | | E(HARM)=0.000 E(CDIH)=7.737 E(NCS )=0.000 E(NOE )=32.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.576 E(kin)=23.836 temperature=1.658 | | Etotal =81.122 grad(E)=0.365 E(BOND)=15.102 E(ANGL)=15.166 | | E(DIHE)=6.501 E(IMPR)=5.741 E(VDW )=42.864 E(ELEC)=86.442 | | E(HARM)=0.000 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=2.091 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 velocity [A/ps] : -0.00526 0.00118 0.00252 ang. mom. [amu A/ps] : 17884.78819 -11903.96879 20695.28217 kin. ener. [Kcal/mol] : 0.01021 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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)=-15093.668 E(kin)=718.187 temperature=49.946 | | Etotal =-15811.855 grad(E)=13.788 E(BOND)=813.781 E(ANGL)=479.807 | | E(DIHE)=2319.741 E(IMPR)=137.885 E(VDW )=1340.474 E(ELEC)=-20944.410 | | E(HARM)=0.000 E(CDIH)=6.688 E(NCS )=0.000 E(NOE )=34.179 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15483.380 E(kin)=736.144 temperature=51.195 | | Etotal =-16219.523 grad(E)=11.367 E(BOND)=721.994 E(ANGL)=399.668 | | E(DIHE)=2313.018 E(IMPR)=116.942 E(VDW )=1426.468 E(ELEC)=-21232.960 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=29.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15336.832 E(kin)=766.585 temperature=53.312 | | Etotal =-16103.417 grad(E)=11.856 E(BOND)=742.585 E(ANGL)=418.441 | | E(DIHE)=2318.873 E(IMPR)=121.186 E(VDW )=1370.088 E(ELEC)=-21112.956 | | E(HARM)=0.000 E(CDIH)=6.339 E(NCS )=0.000 E(NOE )=32.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.373 E(kin)=24.729 temperature=1.720 | | Etotal =99.810 grad(E)=0.505 E(BOND)=17.144 E(ANGL)=15.377 | | E(DIHE)=2.690 E(IMPR)=7.472 E(VDW )=29.864 E(ELEC)=91.821 | | E(HARM)=0.000 E(CDIH)=0.721 E(NCS )=0.000 E(NOE )=1.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15539.224 E(kin)=726.520 temperature=50.525 | | Etotal =-16265.744 grad(E)=10.914 E(BOND)=731.676 E(ANGL)=396.881 | | E(DIHE)=2315.820 E(IMPR)=106.470 E(VDW )=1468.101 E(ELEC)=-21321.143 | | E(HARM)=0.000 E(CDIH)=6.597 E(NCS )=0.000 E(NOE )=29.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15517.378 E(kin)=725.261 temperature=50.438 | | Etotal =-16242.640 grad(E)=11.178 E(BOND)=725.290 E(ANGL)=395.701 | | E(DIHE)=2313.771 E(IMPR)=112.347 E(VDW )=1443.716 E(ELEC)=-21272.695 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=33.093 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.196 E(kin)=9.351 temperature=0.650 | | Etotal =14.843 grad(E)=0.177 E(BOND)=9.318 E(ANGL)=6.691 | | E(DIHE)=2.536 E(IMPR)=4.323 E(VDW )=20.818 E(ELEC)=31.740 | | E(HARM)=0.000 E(CDIH)=0.593 E(NCS )=0.000 E(NOE )=1.937 | | E(COUP)=0.000 E(CARB)=0.000 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)=-15427.105 E(kin)=745.923 temperature=51.875 | | Etotal =-16173.028 grad(E)=11.517 E(BOND)=733.937 E(ANGL)=407.071 | | E(DIHE)=2316.322 E(IMPR)=116.766 E(VDW )=1406.902 E(ELEC)=-21192.825 | | E(HARM)=0.000 E(CDIH)=6.238 E(NCS )=0.000 E(NOE )=32.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.996 E(kin)=27.864 temperature=1.938 | | Etotal =99.684 grad(E)=0.508 E(BOND)=16.284 E(ANGL)=16.428 | | E(DIHE)=3.653 E(IMPR)=7.536 E(VDW )=44.921 E(ELEC)=105.349 | | E(HARM)=0.000 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=1.824 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15527.154 E(kin)=734.074 temperature=51.051 | | Etotal =-16261.228 grad(E)=11.039 E(BOND)=731.588 E(ANGL)=396.739 | | E(DIHE)=2321.745 E(IMPR)=107.689 E(VDW )=1370.901 E(ELEC)=-21232.041 | | E(HARM)=0.000 E(CDIH)=6.858 E(NCS )=0.000 E(NOE )=35.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15531.535 E(kin)=717.858 temperature=49.923 | | Etotal =-16249.393 grad(E)=11.124 E(BOND)=720.113 E(ANGL)=393.986 | | E(DIHE)=2316.878 E(IMPR)=111.494 E(VDW )=1425.579 E(ELEC)=-21258.444 | | E(HARM)=0.000 E(CDIH)=7.138 E(NCS )=0.000 E(NOE )=33.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.769 E(kin)=7.402 temperature=0.515 | | Etotal =10.003 grad(E)=0.133 E(BOND)=9.144 E(ANGL)=8.828 | | E(DIHE)=2.320 E(IMPR)=3.090 E(VDW )=26.700 E(ELEC)=30.943 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=1.360 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15461.915 E(kin)=736.568 temperature=51.224 | | Etotal =-16198.483 grad(E)=11.386 E(BOND)=729.329 E(ANGL)=402.709 | | E(DIHE)=2316.507 E(IMPR)=115.009 E(VDW )=1413.128 E(ELEC)=-21214.698 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=32.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.665 E(kin)=26.662 temperature=1.854 | | Etotal =89.184 grad(E)=0.461 E(BOND)=15.720 E(ANGL)=15.619 | | E(DIHE)=3.280 E(IMPR)=6.872 E(VDW )=40.748 E(ELEC)=93.139 | | E(HARM)=0.000 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=1.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15516.770 E(kin)=706.291 temperature=49.119 | | Etotal =-16223.061 grad(E)=11.367 E(BOND)=727.460 E(ANGL)=414.482 | | E(DIHE)=2316.272 E(IMPR)=121.119 E(VDW )=1398.461 E(ELEC)=-21238.942 | | E(HARM)=0.000 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=31.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15529.190 E(kin)=717.204 temperature=49.877 | | Etotal =-16246.394 grad(E)=11.128 E(BOND)=721.988 E(ANGL)=392.291 | | E(DIHE)=2321.179 E(IMPR)=115.666 E(VDW )=1390.018 E(ELEC)=-21226.417 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=32.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.635 E(kin)=5.741 temperature=0.399 | | Etotal =8.474 grad(E)=0.103 E(BOND)=8.865 E(ANGL)=7.625 | | E(DIHE)=2.547 E(IMPR)=3.257 E(VDW )=11.860 E(ELEC)=12.741 | | E(HARM)=0.000 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=1.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15478.734 E(kin)=731.727 temperature=50.887 | | Etotal =-16210.461 grad(E)=11.321 E(BOND)=727.494 E(ANGL)=400.104 | | E(DIHE)=2317.675 E(IMPR)=115.173 E(VDW )=1407.350 E(ELEC)=-21217.628 | | E(HARM)=0.000 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=32.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.853 E(kin)=24.733 temperature=1.720 | | Etotal =80.086 grad(E)=0.417 E(BOND)=14.666 E(ANGL)=14.760 | | E(DIHE)=3.712 E(IMPR)=6.176 E(VDW )=37.157 E(ELEC)=81.071 | | E(HARM)=0.000 E(CDIH)=0.882 E(NCS )=0.000 E(NOE )=1.786 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 velocity [A/ps] : 0.00486 -0.01104 -0.00560 ang. mom. [amu A/ps] : -5518.03170 -46866.63651 -39553.22950 kin. ener. [Kcal/mol] : 0.05095 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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)=-15863.707 E(kin)=359.354 temperature=24.991 | | Etotal =-16223.061 grad(E)=11.367 E(BOND)=727.460 E(ANGL)=414.482 | | E(DIHE)=2316.272 E(IMPR)=121.119 E(VDW )=1398.461 E(ELEC)=-21238.942 | | E(HARM)=0.000 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=31.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16259.559 E(kin)=370.531 temperature=25.768 | | Etotal =-16630.090 grad(E)=8.044 E(BOND)=641.830 E(ANGL)=331.138 | | E(DIHE)=2309.265 E(IMPR)=88.806 E(VDW )=1426.977 E(ELEC)=-21464.879 | | E(HARM)=0.000 E(CDIH)=6.243 E(NCS )=0.000 E(NOE )=30.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16117.051 E(kin)=407.661 temperature=28.351 | | Etotal =-16524.712 grad(E)=8.672 E(BOND)=649.174 E(ANGL)=339.818 | | E(DIHE)=2310.048 E(IMPR)=101.003 E(VDW )=1390.935 E(ELEC)=-21352.219 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=30.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.137 E(kin)=27.413 temperature=1.906 | | Etotal =98.698 grad(E)=0.702 E(BOND)=16.407 E(ANGL)=17.302 | | E(DIHE)=2.243 E(IMPR)=6.216 E(VDW )=14.580 E(ELEC)=71.421 | | E(HARM)=0.000 E(CDIH)=0.729 E(NCS )=0.000 E(NOE )=0.962 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16309.095 E(kin)=364.922 temperature=25.378 | | Etotal =-16674.016 grad(E)=7.533 E(BOND)=645.136 E(ANGL)=319.406 | | E(DIHE)=2299.549 E(IMPR)=93.400 E(VDW )=1535.450 E(ELEC)=-21602.464 | | E(HARM)=0.000 E(CDIH)=7.327 E(NCS )=0.000 E(NOE )=28.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16285.645 E(kin)=365.261 temperature=25.402 | | Etotal =-16650.906 grad(E)=7.826 E(BOND)=636.823 E(ANGL)=321.503 | | E(DIHE)=2305.737 E(IMPR)=92.765 E(VDW )=1500.072 E(ELEC)=-21544.989 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=30.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.801 E(kin)=6.961 temperature=0.484 | | Etotal =14.458 grad(E)=0.259 E(BOND)=8.085 E(ANGL)=6.917 | | E(DIHE)=2.596 E(IMPR)=1.922 E(VDW )=32.446 E(ELEC)=44.380 | | E(HARM)=0.000 E(CDIH)=0.677 E(NCS )=0.000 E(NOE )=1.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16201.348 E(kin)=386.461 temperature=26.876 | | Etotal =-16587.809 grad(E)=8.249 E(BOND)=642.998 E(ANGL)=330.660 | | E(DIHE)=2307.892 E(IMPR)=96.884 E(VDW )=1445.504 E(ELEC)=-21448.604 | | E(HARM)=0.000 E(CDIH)=6.606 E(NCS )=0.000 E(NOE )=30.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.520 E(kin)=29.145 temperature=2.027 | | Etotal =94.638 grad(E)=0.677 E(BOND)=14.332 E(ANGL)=16.045 | | E(DIHE)=3.245 E(IMPR)=6.175 E(VDW )=60.086 E(ELEC)=113.249 | | E(HARM)=0.000 E(CDIH)=0.732 E(NCS )=0.000 E(NOE )=1.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16307.158 E(kin)=365.457 temperature=25.415 | | Etotal =-16672.615 grad(E)=7.673 E(BOND)=638.412 E(ANGL)=312.484 | | E(DIHE)=2304.919 E(IMPR)=92.558 E(VDW )=1506.971 E(ELEC)=-21563.881 | | E(HARM)=0.000 E(CDIH)=6.916 E(NCS )=0.000 E(NOE )=29.006 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16310.475 E(kin)=359.341 temperature=24.990 | | Etotal =-16669.816 grad(E)=7.707 E(BOND)=636.335 E(ANGL)=320.112 | | E(DIHE)=2301.499 E(IMPR)=93.345 E(VDW )=1521.022 E(ELEC)=-21579.707 | | E(HARM)=0.000 E(CDIH)=6.434 E(NCS )=0.000 E(NOE )=31.145 | | 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 50 steps ----------------------- | E(kin)+E(total)=2.544 E(kin)=4.091 temperature=0.285 | | Etotal =4.760 grad(E)=0.132 E(BOND)=5.529 E(ANGL)=4.618 | | E(DIHE)=1.329 E(IMPR)=2.148 E(VDW )=9.363 E(ELEC)=13.070 | | E(HARM)=0.000 E(CDIH)=0.506 E(NCS )=0.000 E(NOE )=1.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16237.724 E(kin)=377.421 temperature=26.247 | | Etotal =-16615.145 grad(E)=8.068 E(BOND)=640.777 E(ANGL)=327.144 | | E(DIHE)=2305.761 E(IMPR)=95.705 E(VDW )=1470.676 E(ELEC)=-21492.305 | | E(HARM)=0.000 E(CDIH)=6.549 E(NCS )=0.000 E(NOE )=30.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.049 E(kin)=27.117 temperature=1.886 | | Etotal =86.446 grad(E)=0.614 E(BOND)=12.530 E(ANGL)=14.264 | | E(DIHE)=4.086 E(IMPR)=5.454 E(VDW )=60.856 E(ELEC)=111.475 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=1.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16291.960 E(kin)=351.556 temperature=24.449 | | Etotal =-16643.516 grad(E)=8.022 E(BOND)=641.699 E(ANGL)=330.817 | | E(DIHE)=2306.897 E(IMPR)=93.563 E(VDW )=1481.914 E(ELEC)=-21532.413 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=29.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16304.415 E(kin)=357.410 temperature=24.856 | | Etotal =-16661.825 grad(E)=7.743 E(BOND)=633.853 E(ANGL)=318.317 | | E(DIHE)=2306.855 E(IMPR)=95.488 E(VDW )=1481.313 E(ELEC)=-21534.401 | | E(HARM)=0.000 E(CDIH)=5.889 E(NCS )=0.000 E(NOE )=30.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.929 E(kin)=3.384 temperature=0.235 | | Etotal =7.954 grad(E)=0.082 E(BOND)=5.393 E(ANGL)=3.451 | | E(DIHE)=1.425 E(IMPR)=2.172 E(VDW )=8.435 E(ELEC)=11.786 | | E(HARM)=0.000 E(CDIH)=0.932 E(NCS )=0.000 E(NOE )=0.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16254.397 E(kin)=372.418 temperature=25.900 | | Etotal =-16626.815 grad(E)=7.987 E(BOND)=639.046 E(ANGL)=324.937 | | E(DIHE)=2306.035 E(IMPR)=95.650 E(VDW )=1473.336 E(ELEC)=-21502.829 | | E(HARM)=0.000 E(CDIH)=6.384 E(NCS )=0.000 E(NOE )=30.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.457 E(kin)=25.088 temperature=1.745 | | Etotal =77.647 grad(E)=0.552 E(BOND)=11.576 E(ANGL)=13.046 | | E(DIHE)=3.640 E(IMPR)=4.847 E(VDW )=53.072 E(ELEC)=98.423 | | E(HARM)=0.000 E(CDIH)=0.797 E(NCS )=0.000 E(NOE )=1.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.94580 -9.64745 -7.29353 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= 14472 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16643.516 grad(E)=8.022 E(BOND)=641.699 E(ANGL)=330.817 | | E(DIHE)=2306.897 E(IMPR)=93.563 E(VDW )=1481.914 E(ELEC)=-21532.413 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=29.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16651.383 grad(E)=7.715 E(BOND)=638.162 E(ANGL)=327.534 | | E(DIHE)=2306.891 E(IMPR)=92.710 E(VDW )=1481.845 E(ELEC)=-21532.502 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=29.549 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16708.240 grad(E)=5.323 E(BOND)=611.220 E(ANGL)=303.809 | | E(DIHE)=2306.885 E(IMPR)=88.088 E(VDW )=1481.312 E(ELEC)=-21533.301 | | E(HARM)=0.000 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=29.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16747.329 grad(E)=5.239 E(BOND)=585.163 E(ANGL)=287.529 | | E(DIHE)=2307.070 E(IMPR)=93.356 E(VDW )=1480.765 E(ELEC)=-21534.725 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=29.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16755.944 grad(E)=8.148 E(BOND)=568.344 E(ANGL)=283.761 | | E(DIHE)=2306.752 E(IMPR)=107.946 E(VDW )=1479.905 E(ELEC)=-21536.360 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=29.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16771.851 grad(E)=3.863 E(BOND)=572.985 E(ANGL)=284.110 | | E(DIHE)=2306.850 E(IMPR)=86.009 E(VDW )=1480.225 E(ELEC)=-21535.630 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=29.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16792.768 grad(E)=2.557 E(BOND)=563.404 E(ANGL)=277.805 | | E(DIHE)=2306.514 E(IMPR)=82.640 E(VDW )=1479.680 E(ELEC)=-21536.601 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=29.627 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-16802.761 grad(E)=3.031 E(BOND)=558.622 E(ANGL)=273.116 | | E(DIHE)=2306.162 E(IMPR)=83.925 E(VDW )=1479.127 E(ELEC)=-21537.888 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=29.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16804.282 grad(E)=5.689 E(BOND)=556.559 E(ANGL)=269.296 | | E(DIHE)=2306.132 E(IMPR)=93.055 E(VDW )=1477.850 E(ELEC)=-21541.071 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=29.841 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16812.666 grad(E)=2.585 E(BOND)=556.379 E(ANGL)=270.307 | | E(DIHE)=2306.115 E(IMPR)=81.655 E(VDW )=1478.418 E(ELEC)=-21539.543 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=29.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-16822.824 grad(E)=1.968 E(BOND)=553.761 E(ANGL)=267.569 | | E(DIHE)=2305.954 E(IMPR)=80.388 E(VDW )=1477.445 E(ELEC)=-21541.762 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=29.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16824.875 grad(E)=2.810 E(BOND)=553.113 E(ANGL)=266.394 | | E(DIHE)=2305.874 E(IMPR)=82.471 E(VDW )=1476.823 E(ELEC)=-21543.303 | | E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=29.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16837.347 grad(E)=2.641 E(BOND)=552.007 E(ANGL)=263.174 | | E(DIHE)=2305.578 E(IMPR)=81.734 E(VDW )=1474.650 E(ELEC)=-21548.492 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=29.962 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16837.353 grad(E)=2.699 E(BOND)=552.042 E(ANGL)=263.142 | | E(DIHE)=2305.573 E(IMPR)=81.882 E(VDW )=1474.606 E(ELEC)=-21548.606 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=29.965 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16848.698 grad(E)=2.253 E(BOND)=551.967 E(ANGL)=260.794 | | E(DIHE)=2305.935 E(IMPR)=80.148 E(VDW )=1472.590 E(ELEC)=-21554.742 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=30.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16848.701 grad(E)=2.221 E(BOND)=551.934 E(ANGL)=260.804 | | E(DIHE)=2305.928 E(IMPR)=80.075 E(VDW )=1472.615 E(ELEC)=-21554.657 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=30.114 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16860.213 grad(E)=1.656 E(BOND)=551.158 E(ANGL)=258.257 | | E(DIHE)=2305.594 E(IMPR)=78.961 E(VDW )=1471.131 E(ELEC)=-21559.863 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=30.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16864.006 grad(E)=2.452 E(BOND)=553.039 E(ANGL)=257.322 | | E(DIHE)=2305.343 E(IMPR)=80.797 E(VDW )=1469.923 E(ELEC)=-21564.992 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=30.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-16876.642 grad(E)=3.313 E(BOND)=553.463 E(ANGL)=256.126 | | E(DIHE)=2305.052 E(IMPR)=84.290 E(VDW )=1466.770 E(ELEC)=-21576.760 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=30.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-16877.038 grad(E)=2.797 E(BOND)=552.890 E(ANGL)=255.891 | | E(DIHE)=2305.079 E(IMPR)=82.538 E(VDW )=1467.160 E(ELEC)=-21575.020 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=30.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-16885.464 grad(E)=3.255 E(BOND)=554.809 E(ANGL)=256.533 | | E(DIHE)=2305.341 E(IMPR)=83.672 E(VDW )=1464.489 E(ELEC)=-21584.969 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=30.241 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16886.668 grad(E)=2.291 E(BOND)=553.572 E(ANGL)=255.982 | | E(DIHE)=2305.256 E(IMPR)=81.229 E(VDW )=1465.090 E(ELEC)=-21582.378 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=30.246 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16895.305 grad(E)=1.453 E(BOND)=553.711 E(ANGL)=255.162 | | E(DIHE)=2305.206 E(IMPR)=78.953 E(VDW )=1463.663 E(ELEC)=-21586.768 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=30.209 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16896.417 grad(E)=1.856 E(BOND)=554.832 E(ANGL)=255.287 | | E(DIHE)=2305.203 E(IMPR)=79.319 E(VDW )=1463.046 E(ELEC)=-21589.000 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=30.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-16900.634 grad(E)=2.516 E(BOND)=555.893 E(ANGL)=254.138 | | E(DIHE)=2305.016 E(IMPR)=80.489 E(VDW )=1461.743 E(ELEC)=-21592.500 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=30.107 | | 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= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-16901.190 grad(E)=1.816 E(BOND)=555.326 E(ANGL)=254.250 | | E(DIHE)=2305.058 E(IMPR)=79.088 E(VDW )=1462.045 E(ELEC)=-21591.612 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=30.128 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16906.847 grad(E)=1.557 E(BOND)=555.163 E(ANGL)=252.969 | | E(DIHE)=2304.765 E(IMPR)=78.596 E(VDW )=1460.978 E(ELEC)=-21593.721 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=30.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-16907.190 grad(E)=1.964 E(BOND)=555.451 E(ANGL)=252.758 | | E(DIHE)=2304.681 E(IMPR)=79.281 E(VDW )=1460.679 E(ELEC)=-21594.380 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=29.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16913.264 grad(E)=2.090 E(BOND)=554.624 E(ANGL)=252.052 | | E(DIHE)=2304.305 E(IMPR)=79.354 E(VDW )=1459.410 E(ELEC)=-21597.502 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=29.860 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16913.265 grad(E)=2.115 E(BOND)=554.627 E(ANGL)=252.052 | | E(DIHE)=2304.301 E(IMPR)=79.404 E(VDW )=1459.396 E(ELEC)=-21597.540 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=29.858 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16920.087 grad(E)=1.476 E(BOND)=553.321 E(ANGL)=252.275 | | E(DIHE)=2304.220 E(IMPR)=78.027 E(VDW )=1458.465 E(ELEC)=-21601.269 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=29.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16920.192 grad(E)=1.657 E(BOND)=553.346 E(ANGL)=252.438 | | E(DIHE)=2304.214 E(IMPR)=78.300 E(VDW )=1458.363 E(ELEC)=-21601.790 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=29.727 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16925.574 grad(E)=1.089 E(BOND)=552.012 E(ANGL)=252.352 | | E(DIHE)=2304.344 E(IMPR)=77.713 E(VDW )=1457.921 E(ELEC)=-21604.503 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=29.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16925.992 grad(E)=1.358 E(BOND)=552.032 E(ANGL)=252.581 | | E(DIHE)=2304.402 E(IMPR)=78.202 E(VDW )=1457.806 E(ELEC)=-21605.497 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=29.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-16930.294 grad(E)=1.384 E(BOND)=551.165 E(ANGL)=252.573 | | E(DIHE)=2304.272 E(IMPR)=77.665 E(VDW )=1457.677 E(ELEC)=-21607.902 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=29.579 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-16930.339 grad(E)=1.532 E(BOND)=551.168 E(ANGL)=252.651 | | E(DIHE)=2304.261 E(IMPR)=77.846 E(VDW )=1457.674 E(ELEC)=-21608.171 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=29.575 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-16934.071 grad(E)=2.019 E(BOND)=550.750 E(ANGL)=252.737 | | E(DIHE)=2304.218 E(IMPR)=77.514 E(VDW )=1458.024 E(ELEC)=-21611.726 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=29.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16934.147 grad(E)=1.759 E(BOND)=550.712 E(ANGL)=252.656 | | E(DIHE)=2304.220 E(IMPR)=77.199 E(VDW )=1457.968 E(ELEC)=-21611.288 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=29.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16939.161 grad(E)=1.168 E(BOND)=550.950 E(ANGL)=252.199 | | E(DIHE)=2304.392 E(IMPR)=75.712 E(VDW )=1458.592 E(ELEC)=-21615.582 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=29.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16939.719 grad(E)=1.505 E(BOND)=551.550 E(ANGL)=252.294 | | E(DIHE)=2304.484 E(IMPR)=75.890 E(VDW )=1458.944 E(ELEC)=-21617.562 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=29.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16943.403 grad(E)=1.854 E(BOND)=552.649 E(ANGL)=251.214 | | E(DIHE)=2304.497 E(IMPR)=77.180 E(VDW )=1460.205 E(ELEC)=-21623.495 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=29.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-16943.437 grad(E)=1.687 E(BOND)=552.485 E(ANGL)=251.266 | | E(DIHE)=2304.494 E(IMPR)=76.839 E(VDW )=1460.086 E(ELEC)=-21622.979 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=29.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16947.490 grad(E)=1.300 E(BOND)=553.416 E(ANGL)=250.496 | | E(DIHE)=2304.573 E(IMPR)=76.856 E(VDW )=1461.443 E(ELEC)=-21628.520 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=29.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16947.523 grad(E)=1.418 E(BOND)=553.602 E(ANGL)=250.478 | | E(DIHE)=2304.582 E(IMPR)=77.055 E(VDW )=1461.588 E(ELEC)=-21629.068 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=29.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16950.676 grad(E)=1.346 E(BOND)=553.418 E(ANGL)=249.827 | | E(DIHE)=2304.733 E(IMPR)=76.747 E(VDW )=1462.769 E(ELEC)=-21632.731 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=29.775 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-16950.701 grad(E)=1.472 E(BOND)=553.455 E(ANGL)=249.797 | | E(DIHE)=2304.750 E(IMPR)=76.896 E(VDW )=1462.892 E(ELEC)=-21633.090 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=29.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-16954.121 grad(E)=1.202 E(BOND)=553.101 E(ANGL)=249.504 | | E(DIHE)=2304.602 E(IMPR)=76.183 E(VDW )=1464.253 E(ELEC)=-21636.765 | | E(HARM)=0.000 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=29.833 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-16954.141 grad(E)=1.295 E(BOND)=553.137 E(ANGL)=249.524 | | E(DIHE)=2304.591 E(IMPR)=76.263 E(VDW )=1464.372 E(ELEC)=-21637.067 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=29.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16957.406 grad(E)=1.005 E(BOND)=552.964 E(ANGL)=249.433 | | E(DIHE)=2304.375 E(IMPR)=76.269 E(VDW )=1465.379 E(ELEC)=-21640.551 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=29.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-16957.586 grad(E)=1.245 E(BOND)=553.113 E(ANGL)=249.544 | | E(DIHE)=2304.318 E(IMPR)=76.662 E(VDW )=1465.700 E(ELEC)=-21641.579 | | E(HARM)=0.000 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=29.909 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-16959.731 grad(E)=1.773 E(BOND)=553.556 E(ANGL)=249.866 | | E(DIHE)=2304.185 E(IMPR)=77.359 E(VDW )=1466.926 E(ELEC)=-21646.253 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=29.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-16959.988 grad(E)=1.300 E(BOND)=553.302 E(ANGL)=249.694 | | E(DIHE)=2304.214 E(IMPR)=76.668 E(VDW )=1466.607 E(ELEC)=-21645.104 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=29.962 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16963.029 grad(E)=0.922 E(BOND)=553.263 E(ANGL)=249.694 | | E(DIHE)=2303.923 E(IMPR)=76.110 E(VDW )=1467.424 E(ELEC)=-21648.370 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=29.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-16963.261 grad(E)=1.165 E(BOND)=553.484 E(ANGL)=249.848 | | E(DIHE)=2303.825 E(IMPR)=76.334 E(VDW )=1467.746 E(ELEC)=-21649.552 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=30.001 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-16966.289 grad(E)=1.196 E(BOND)=552.470 E(ANGL)=249.387 | | E(DIHE)=2303.701 E(IMPR)=76.325 E(VDW )=1468.751 E(ELEC)=-21652.028 | | E(HARM)=0.000 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=29.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-16966.359 grad(E)=1.393 E(BOND)=552.417 E(ANGL)=249.384 | | E(DIHE)=2303.684 E(IMPR)=76.561 E(VDW )=1468.944 E(ELEC)=-21652.465 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=29.955 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-16967.766 grad(E)=1.825 E(BOND)=551.759 E(ANGL)=249.498 | | E(DIHE)=2303.523 E(IMPR)=77.317 E(VDW )=1470.314 E(ELEC)=-21655.019 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=29.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-16968.363 grad(E)=1.073 E(BOND)=551.803 E(ANGL)=249.342 | | E(DIHE)=2303.575 E(IMPR)=76.299 E(VDW )=1469.808 E(ELEC)=-21654.119 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=29.924 | | 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= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-16970.108 grad(E)=0.748 E(BOND)=551.230 E(ANGL)=249.319 | | E(DIHE)=2303.448 E(IMPR)=76.052 E(VDW )=1470.396 E(ELEC)=-21655.355 | | E(HARM)=0.000 E(CDIH)=4.885 E(NCS )=0.000 E(NOE )=29.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-16970.593 grad(E)=1.043 E(BOND)=551.013 E(ANGL)=249.495 | | E(DIHE)=2303.346 E(IMPR)=76.340 E(VDW )=1470.935 E(ELEC)=-21656.432 | | E(HARM)=0.000 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=29.915 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-16972.056 grad(E)=1.310 E(BOND)=551.376 E(ANGL)=249.646 | | E(DIHE)=2303.453 E(IMPR)=76.393 E(VDW )=1472.235 E(ELEC)=-21660.064 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=29.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-16972.205 grad(E)=0.975 E(BOND)=551.194 E(ANGL)=249.552 | | E(DIHE)=2303.425 E(IMPR)=76.064 E(VDW )=1471.923 E(ELEC)=-21659.218 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=29.906 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16974.099 grad(E)=0.730 E(BOND)=551.661 E(ANGL)=249.497 | | E(DIHE)=2303.425 E(IMPR)=75.493 E(VDW )=1472.860 E(ELEC)=-21662.126 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=29.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-16974.351 grad(E)=0.987 E(BOND)=552.109 E(ANGL)=249.608 | | E(DIHE)=2303.434 E(IMPR)=75.534 E(VDW )=1473.367 E(ELEC)=-21663.639 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=29.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-16976.359 grad(E)=1.219 E(BOND)=553.028 E(ANGL)=249.169 | | E(DIHE)=2302.868 E(IMPR)=76.256 E(VDW )=1475.046 E(ELEC)=-21667.610 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=29.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-16976.368 grad(E)=1.144 E(BOND)=552.943 E(ANGL)=249.175 | | E(DIHE)=2302.900 E(IMPR)=76.141 E(VDW )=1474.941 E(ELEC)=-21667.371 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=29.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-16977.936 grad(E)=1.185 E(BOND)=553.661 E(ANGL)=248.542 | | E(DIHE)=2302.679 E(IMPR)=76.432 E(VDW )=1476.894 E(ELEC)=-21670.817 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=29.757 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-16978.017 grad(E)=0.947 E(BOND)=553.465 E(ANGL)=248.608 | | E(DIHE)=2302.717 E(IMPR)=76.144 E(VDW )=1476.530 E(ELEC)=-21670.190 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=29.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16979.606 grad(E)=0.652 E(BOND)=553.465 E(ANGL)=247.973 | | E(DIHE)=2302.804 E(IMPR)=75.670 E(VDW )=1477.799 E(ELEC)=-21672.158 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=29.737 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-16979.913 grad(E)=0.886 E(BOND)=553.705 E(ANGL)=247.697 | | E(DIHE)=2302.877 E(IMPR)=75.659 E(VDW )=1478.676 E(ELEC)=-21673.483 | | E(HARM)=0.000 E(CDIH)=5.236 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-16981.147 grad(E)=1.360 E(BOND)=554.253 E(ANGL)=247.969 | | E(DIHE)=2302.402 E(IMPR)=75.971 E(VDW )=1480.657 E(ELEC)=-21677.318 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=29.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-16981.234 grad(E)=1.067 E(BOND)=554.079 E(ANGL)=247.875 | | E(DIHE)=2302.496 E(IMPR)=75.683 E(VDW )=1480.245 E(ELEC)=-21676.536 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=29.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16982.725 grad(E)=0.776 E(BOND)=554.596 E(ANGL)=248.500 | | E(DIHE)=2302.070 E(IMPR)=75.375 E(VDW )=1481.863 E(ELEC)=-21679.833 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=29.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-16982.751 grad(E)=0.877 E(BOND)=554.718 E(ANGL)=248.623 | | E(DIHE)=2302.009 E(IMPR)=75.441 E(VDW )=1482.109 E(ELEC)=-21680.323 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=29.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-16984.175 grad(E)=0.643 E(BOND)=554.682 E(ANGL)=248.633 | | E(DIHE)=2301.961 E(IMPR)=75.089 E(VDW )=1483.432 E(ELEC)=-21682.537 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=29.534 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-16984.432 grad(E)=0.893 E(BOND)=554.829 E(ANGL)=248.748 | | E(DIHE)=2301.945 E(IMPR)=75.197 E(VDW )=1484.301 E(ELEC)=-21683.956 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=29.512 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-16985.707 grad(E)=1.109 E(BOND)=554.433 E(ANGL)=248.295 | | E(DIHE)=2301.708 E(IMPR)=75.403 E(VDW )=1486.594 E(ELEC)=-21686.868 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=29.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-16985.787 grad(E)=0.876 E(BOND)=554.444 E(ANGL)=248.336 | | E(DIHE)=2301.753 E(IMPR)=75.166 E(VDW )=1486.139 E(ELEC)=-21686.302 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=29.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-16987.267 grad(E)=0.701 E(BOND)=553.985 E(ANGL)=247.955 | | E(DIHE)=2301.491 E(IMPR)=74.968 E(VDW )=1487.866 E(ELEC)=-21688.339 | | E(HARM)=0.000 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=29.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-16987.295 grad(E)=0.800 E(BOND)=553.967 E(ANGL)=247.929 | | E(DIHE)=2301.454 E(IMPR)=75.040 E(VDW )=1488.147 E(ELEC)=-21688.662 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=29.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-16988.648 grad(E)=0.781 E(BOND)=554.023 E(ANGL)=247.590 | | E(DIHE)=2301.441 E(IMPR)=75.336 E(VDW )=1489.861 E(ELEC)=-21691.339 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=29.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-16988.655 grad(E)=0.841 E(BOND)=554.055 E(ANGL)=247.580 | | E(DIHE)=2301.441 E(IMPR)=75.407 E(VDW )=1490.001 E(ELEC)=-21691.553 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=29.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-16989.322 grad(E)=1.242 E(BOND)=554.265 E(ANGL)=247.775 | | E(DIHE)=2301.472 E(IMPR)=75.838 E(VDW )=1491.907 E(ELEC)=-21694.817 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=29.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-16989.556 grad(E)=0.771 E(BOND)=554.122 E(ANGL)=247.661 | | E(DIHE)=2301.458 E(IMPR)=75.370 E(VDW )=1491.254 E(ELEC)=-21693.716 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=29.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16990.610 grad(E)=0.550 E(BOND)=553.933 E(ANGL)=247.778 | | E(DIHE)=2301.443 E(IMPR)=74.980 E(VDW )=1492.338 E(ELEC)=-21695.506 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=29.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-16990.800 grad(E)=0.755 E(BOND)=553.960 E(ANGL)=247.937 | | E(DIHE)=2301.439 E(IMPR)=74.950 E(VDW )=1493.047 E(ELEC)=-21696.653 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=29.370 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-16991.672 grad(E)=1.164 E(BOND)=553.914 E(ANGL)=247.901 | | E(DIHE)=2301.361 E(IMPR)=75.186 E(VDW )=1494.643 E(ELEC)=-21699.193 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=29.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-16991.740 grad(E)=0.903 E(BOND)=553.883 E(ANGL)=247.879 | | E(DIHE)=2301.377 E(IMPR)=74.962 E(VDW )=1494.299 E(ELEC)=-21698.656 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=29.380 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16992.894 grad(E)=0.614 E(BOND)=554.000 E(ANGL)=247.752 | | E(DIHE)=2301.236 E(IMPR)=74.882 E(VDW )=1495.524 E(ELEC)=-21700.679 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=29.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-16992.956 grad(E)=0.748 E(BOND)=554.098 E(ANGL)=247.762 | | E(DIHE)=2301.197 E(IMPR)=75.008 E(VDW )=1495.891 E(ELEC)=-21701.272 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=29.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-16994.008 grad(E)=0.657 E(BOND)=554.455 E(ANGL)=247.593 | | E(DIHE)=2301.120 E(IMPR)=74.978 E(VDW )=1497.037 E(ELEC)=-21703.568 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=29.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-16994.084 grad(E)=0.848 E(BOND)=554.640 E(ANGL)=247.577 | | E(DIHE)=2301.095 E(IMPR)=75.145 E(VDW )=1497.447 E(ELEC)=-21704.372 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=29.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16995.060 grad(E)=0.817 E(BOND)=555.319 E(ANGL)=247.554 | | E(DIHE)=2301.105 E(IMPR)=75.077 E(VDW )=1499.082 E(ELEC)=-21707.773 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=29.491 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-16995.078 grad(E)=0.713 E(BOND)=555.213 E(ANGL)=247.538 | | E(DIHE)=2301.103 E(IMPR)=75.001 E(VDW )=1498.885 E(ELEC)=-21707.369 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=29.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-16996.031 grad(E)=0.537 E(BOND)=555.362 E(ANGL)=247.380 | | E(DIHE)=2301.068 E(IMPR)=75.000 E(VDW )=1499.903 E(ELEC)=-21709.399 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=29.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-16996.168 grad(E)=0.735 E(BOND)=555.553 E(ANGL)=247.357 | | E(DIHE)=2301.051 E(IMPR)=75.197 E(VDW )=1500.474 E(ELEC)=-21710.516 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=29.593 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-16996.946 grad(E)=0.978 E(BOND)=555.773 E(ANGL)=247.227 | | E(DIHE)=2300.971 E(IMPR)=75.523 E(VDW )=1502.123 E(ELEC)=-21713.223 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=29.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-16997.016 grad(E)=0.742 E(BOND)=555.677 E(ANGL)=247.221 | | E(DIHE)=2300.988 E(IMPR)=75.299 E(VDW )=1501.751 E(ELEC)=-21712.621 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=29.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-16998.068 grad(E)=0.587 E(BOND)=555.558 E(ANGL)=247.194 | | E(DIHE)=2300.770 E(IMPR)=75.112 E(VDW )=1503.057 E(ELEC)=-21714.430 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=29.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-16998.132 grad(E)=0.735 E(BOND)=555.591 E(ANGL)=247.234 | | E(DIHE)=2300.702 E(IMPR)=75.189 E(VDW )=1503.479 E(ELEC)=-21715.002 | | E(HARM)=0.000 E(CDIH)=4.956 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-16998.915 grad(E)=1.096 E(BOND)=555.495 E(ANGL)=247.156 | | E(DIHE)=2300.578 E(IMPR)=75.387 E(VDW )=1505.330 E(ELEC)=-21717.773 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=29.777 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-16998.987 grad(E)=0.833 E(BOND)=555.472 E(ANGL)=247.144 | | E(DIHE)=2300.604 E(IMPR)=75.179 E(VDW )=1504.908 E(ELEC)=-21717.150 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=29.764 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16999.888 grad(E)=0.632 E(BOND)=555.500 E(ANGL)=247.055 | | E(DIHE)=2300.601 E(IMPR)=75.116 E(VDW )=1506.438 E(ELEC)=-21719.623 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=29.809 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-16999.891 grad(E)=0.666 E(BOND)=555.512 E(ANGL)=247.057 | | E(DIHE)=2300.601 E(IMPR)=75.141 E(VDW )=1506.526 E(ELEC)=-21719.764 | | E(HARM)=0.000 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=29.812 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17000.734 grad(E)=0.460 E(BOND)=555.507 E(ANGL)=247.001 | | E(DIHE)=2300.501 E(IMPR)=75.232 E(VDW )=1507.599 E(ELEC)=-21721.524 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=29.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0002 ----------------------- | Etotal =-17000.965 grad(E)=0.633 E(BOND)=555.649 E(ANGL)=247.041 | | E(DIHE)=2300.418 E(IMPR)=75.543 E(VDW )=1508.537 E(ELEC)=-21723.036 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=29.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-17001.719 grad(E)=0.877 E(BOND)=555.531 E(ANGL)=247.247 | | E(DIHE)=2300.113 E(IMPR)=75.609 E(VDW )=1510.472 E(ELEC)=-21725.588 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=29.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-17001.758 grad(E)=0.709 E(BOND)=555.514 E(ANGL)=247.184 | | E(DIHE)=2300.167 E(IMPR)=75.493 E(VDW )=1510.117 E(ELEC)=-21725.125 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=29.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17002.545 grad(E)=0.660 E(BOND)=555.329 E(ANGL)=247.355 | | E(DIHE)=2299.939 E(IMPR)=75.246 E(VDW )=1511.743 E(ELEC)=-21727.160 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=29.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17002.545 grad(E)=0.654 E(BOND)=555.329 E(ANGL)=247.352 | | E(DIHE)=2299.941 E(IMPR)=75.244 E(VDW )=1511.729 E(ELEC)=-21727.143 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=29.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17003.398 grad(E)=0.570 E(BOND)=555.268 E(ANGL)=247.340 | | E(DIHE)=2300.009 E(IMPR)=75.073 E(VDW )=1513.145 E(ELEC)=-21729.246 | | E(HARM)=0.000 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=29.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17003.470 grad(E)=0.748 E(BOND)=555.311 E(ANGL)=247.376 | | E(DIHE)=2300.037 E(IMPR)=75.146 E(VDW )=1513.697 E(ELEC)=-21730.055 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=29.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17004.257 grad(E)=0.790 E(BOND)=555.860 E(ANGL)=247.560 | | E(DIHE)=2300.128 E(IMPR)=75.099 E(VDW )=1515.718 E(ELEC)=-21733.523 | | E(HARM)=0.000 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=29.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17004.275 grad(E)=0.681 E(BOND)=555.766 E(ANGL)=247.520 | | E(DIHE)=2300.116 E(IMPR)=75.028 E(VDW )=1515.453 E(ELEC)=-21733.075 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=29.894 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17005.127 grad(E)=0.523 E(BOND)=556.295 E(ANGL)=247.512 | | E(DIHE)=2299.919 E(IMPR)=75.130 E(VDW )=1516.901 E(ELEC)=-21735.741 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=29.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17005.198 grad(E)=0.675 E(BOND)=556.562 E(ANGL)=247.552 | | E(DIHE)=2299.847 E(IMPR)=75.305 E(VDW )=1517.463 E(ELEC)=-21736.762 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=29.899 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17005.889 grad(E)=0.926 E(BOND)=557.106 E(ANGL)=247.135 | | E(DIHE)=2299.822 E(IMPR)=75.607 E(VDW )=1519.406 E(ELEC)=-21739.919 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=29.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17005.931 grad(E)=0.737 E(BOND)=556.967 E(ANGL)=247.192 | | E(DIHE)=2299.826 E(IMPR)=75.439 E(VDW )=1519.029 E(ELEC)=-21739.313 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=29.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17006.572 grad(E)=0.689 E(BOND)=557.111 E(ANGL)=246.751 | | E(DIHE)=2299.916 E(IMPR)=75.514 E(VDW )=1520.594 E(ELEC)=-21741.497 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=29.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17006.582 grad(E)=0.607 E(BOND)=557.080 E(ANGL)=246.791 | | E(DIHE)=2299.906 E(IMPR)=75.451 E(VDW )=1520.418 E(ELEC)=-21741.254 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=29.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17007.263 grad(E)=0.418 E(BOND)=556.950 E(ANGL)=246.635 | | E(DIHE)=2299.846 E(IMPR)=75.452 E(VDW )=1521.322 E(ELEC)=-21742.472 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=29.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0002 ----------------------- | Etotal =-17007.538 grad(E)=0.563 E(BOND)=556.981 E(ANGL)=246.563 | | E(DIHE)=2299.782 E(IMPR)=75.647 E(VDW )=1522.383 E(ELEC)=-21743.878 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=29.978 | | 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= 123 ------ stepsize= 0.0004 ----------------------- | Etotal =-17008.455 grad(E)=0.651 E(BOND)=557.203 E(ANGL)=247.094 | | E(DIHE)=2299.667 E(IMPR)=75.326 E(VDW )=1524.056 E(ELEC)=-21746.855 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=30.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17008.467 grad(E)=0.732 E(BOND)=557.264 E(ANGL)=247.186 | | E(DIHE)=2299.653 E(IMPR)=75.331 E(VDW )=1524.278 E(ELEC)=-21747.244 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=30.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17009.026 grad(E)=0.928 E(BOND)=557.581 E(ANGL)=247.820 | | E(DIHE)=2299.482 E(IMPR)=75.153 E(VDW )=1526.223 E(ELEC)=-21750.481 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=30.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-17009.132 grad(E)=0.631 E(BOND)=557.447 E(ANGL)=247.610 | | E(DIHE)=2299.529 E(IMPR)=75.023 E(VDW )=1525.665 E(ELEC)=-21749.562 | | E(HARM)=0.000 E(CDIH)=5.121 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17009.846 grad(E)=0.473 E(BOND)=557.239 E(ANGL)=247.474 | | E(DIHE)=2299.533 E(IMPR)=74.932 E(VDW )=1526.699 E(ELEC)=-21750.896 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=30.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-17010.013 grad(E)=0.682 E(BOND)=557.194 E(ANGL)=247.444 | | E(DIHE)=2299.538 E(IMPR)=75.036 E(VDW )=1527.507 E(ELEC)=-21751.922 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=30.081 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17010.368 grad(E)=1.026 E(BOND)=557.003 E(ANGL)=247.179 | | E(DIHE)=2299.605 E(IMPR)=75.272 E(VDW )=1529.354 E(ELEC)=-21753.941 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=30.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-17010.565 grad(E)=0.592 E(BOND)=557.021 E(ANGL)=247.243 | | E(DIHE)=2299.578 E(IMPR)=74.953 E(VDW )=1528.659 E(ELEC)=-21753.189 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=30.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17011.154 grad(E)=0.450 E(BOND)=556.928 E(ANGL)=247.025 | | E(DIHE)=2299.549 E(IMPR)=74.991 E(VDW )=1529.491 E(ELEC)=-21754.283 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=30.119 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17011.274 grad(E)=0.642 E(BOND)=556.942 E(ANGL)=246.922 | | E(DIHE)=2299.532 E(IMPR)=75.167 E(VDW )=1530.075 E(ELEC)=-21755.040 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=30.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17011.817 grad(E)=0.785 E(BOND)=557.247 E(ANGL)=246.917 | | E(DIHE)=2299.467 E(IMPR)=75.239 E(VDW )=1531.522 E(ELEC)=-21757.346 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=30.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17011.848 grad(E)=0.624 E(BOND)=557.164 E(ANGL)=246.901 | | E(DIHE)=2299.478 E(IMPR)=75.138 E(VDW )=1531.246 E(ELEC)=-21756.911 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=30.117 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17012.528 grad(E)=0.462 E(BOND)=557.375 E(ANGL)=247.151 | | E(DIHE)=2299.401 E(IMPR)=74.869 E(VDW )=1532.339 E(ELEC)=-21758.803 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=30.078 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17012.579 grad(E)=0.585 E(BOND)=557.499 E(ANGL)=247.272 | | E(DIHE)=2299.375 E(IMPR)=74.877 E(VDW )=1532.736 E(ELEC)=-21759.483 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=30.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17013.270 grad(E)=0.580 E(BOND)=557.532 E(ANGL)=247.595 | | E(DIHE)=2299.184 E(IMPR)=74.825 E(VDW )=1533.976 E(ELEC)=-21761.399 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=29.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17013.274 grad(E)=0.627 E(BOND)=557.550 E(ANGL)=247.631 | | E(DIHE)=2299.168 E(IMPR)=74.849 E(VDW )=1534.083 E(ELEC)=-21761.562 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=29.978 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17013.834 grad(E)=0.737 E(BOND)=557.452 E(ANGL)=247.673 | | E(DIHE)=2299.017 E(IMPR)=75.071 E(VDW )=1535.378 E(ELEC)=-21763.277 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=29.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17013.856 grad(E)=0.607 E(BOND)=557.446 E(ANGL)=247.649 | | E(DIHE)=2299.041 E(IMPR)=74.964 E(VDW )=1535.164 E(ELEC)=-21762.997 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=29.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17014.550 grad(E)=0.425 E(BOND)=557.287 E(ANGL)=247.569 | | E(DIHE)=2298.936 E(IMPR)=74.916 E(VDW )=1536.137 E(ELEC)=-21764.252 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=29.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17014.629 grad(E)=0.547 E(BOND)=557.290 E(ANGL)=247.581 | | E(DIHE)=2298.889 E(IMPR)=74.999 E(VDW )=1536.601 E(ELEC)=-21764.841 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=29.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17015.219 grad(E)=0.698 E(BOND)=557.481 E(ANGL)=247.750 | | E(DIHE)=2298.742 E(IMPR)=75.204 E(VDW )=1537.821 E(ELEC)=-21767.079 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=29.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17015.223 grad(E)=0.647 E(BOND)=557.457 E(ANGL)=247.731 | | E(DIHE)=2298.752 E(IMPR)=75.162 E(VDW )=1537.733 E(ELEC)=-21766.919 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=29.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17015.752 grad(E)=0.629 E(BOND)=557.768 E(ANGL)=248.017 | | E(DIHE)=2298.666 E(IMPR)=75.250 E(VDW )=1538.867 E(ELEC)=-21769.154 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=29.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17015.758 grad(E)=0.564 E(BOND)=557.725 E(ANGL)=247.981 | | E(DIHE)=2298.674 E(IMPR)=75.205 E(VDW )=1538.755 E(ELEC)=-21768.936 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=29.623 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17016.272 grad(E)=0.477 E(BOND)=557.711 E(ANGL)=248.137 | | E(DIHE)=2298.713 E(IMPR)=75.109 E(VDW )=1539.480 E(ELEC)=-21770.223 | | E(HARM)=0.000 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=29.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17016.317 grad(E)=0.625 E(BOND)=557.740 E(ANGL)=248.220 | | E(DIHE)=2298.730 E(IMPR)=75.171 E(VDW )=1539.774 E(ELEC)=-21770.738 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=29.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17016.905 grad(E)=0.521 E(BOND)=557.615 E(ANGL)=248.302 | | E(DIHE)=2298.800 E(IMPR)=74.947 E(VDW )=1540.729 E(ELEC)=-21772.085 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=29.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17016.906 grad(E)=0.548 E(BOND)=557.615 E(ANGL)=248.311 | | E(DIHE)=2298.804 E(IMPR)=74.953 E(VDW )=1540.781 E(ELEC)=-21772.157 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=29.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17017.518 grad(E)=0.415 E(BOND)=557.452 E(ANGL)=248.089 | | E(DIHE)=2298.716 E(IMPR)=74.852 E(VDW )=1541.441 E(ELEC)=-21772.895 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=29.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17017.603 grad(E)=0.563 E(BOND)=557.430 E(ANGL)=248.011 | | E(DIHE)=2298.672 E(IMPR)=74.922 E(VDW )=1541.801 E(ELEC)=-21773.288 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=29.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17018.135 grad(E)=0.782 E(BOND)=557.440 E(ANGL)=247.782 | | E(DIHE)=2298.773 E(IMPR)=75.029 E(VDW )=1542.758 E(ELEC)=-21774.778 | | E(HARM)=0.000 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=29.651 | | 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= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-17018.167 grad(E)=0.624 E(BOND)=557.410 E(ANGL)=247.807 | | E(DIHE)=2298.753 E(IMPR)=74.928 E(VDW )=1542.572 E(ELEC)=-21774.493 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=29.643 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17018.694 grad(E)=0.569 E(BOND)=557.482 E(ANGL)=247.795 | | E(DIHE)=2298.936 E(IMPR)=74.884 E(VDW )=1543.323 E(ELEC)=-21775.983 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=29.699 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17018.697 grad(E)=0.534 E(BOND)=557.471 E(ANGL)=247.791 | | E(DIHE)=2298.925 E(IMPR)=74.865 E(VDW )=1543.277 E(ELEC)=-21775.893 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=29.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17019.232 grad(E)=0.365 E(BOND)=557.462 E(ANGL)=247.904 | | E(DIHE)=2298.878 E(IMPR)=74.757 E(VDW )=1543.728 E(ELEC)=-21776.891 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=29.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17019.324 grad(E)=0.484 E(BOND)=557.531 E(ANGL)=248.017 | | E(DIHE)=2298.852 E(IMPR)=74.798 E(VDW )=1544.011 E(ELEC)=-21777.505 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=29.772 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17019.780 grad(E)=0.665 E(BOND)=557.620 E(ANGL)=247.811 | | E(DIHE)=2298.828 E(IMPR)=74.763 E(VDW )=1544.520 E(ELEC)=-21778.424 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=29.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17019.785 grad(E)=0.606 E(BOND)=557.602 E(ANGL)=247.823 | | E(DIHE)=2298.830 E(IMPR)=74.739 E(VDW )=1544.474 E(ELEC)=-21778.343 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=29.799 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17020.201 grad(E)=0.555 E(BOND)=557.786 E(ANGL)=247.490 | | E(DIHE)=2298.877 E(IMPR)=74.687 E(VDW )=1544.932 E(ELEC)=-21779.137 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=29.812 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17020.205 grad(E)=0.503 E(BOND)=557.762 E(ANGL)=247.515 | | E(DIHE)=2298.872 E(IMPR)=74.664 E(VDW )=1544.891 E(ELEC)=-21779.066 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=29.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17020.633 grad(E)=0.377 E(BOND)=557.844 E(ANGL)=247.310 | | E(DIHE)=2298.896 E(IMPR)=74.622 E(VDW )=1545.219 E(ELEC)=-21779.670 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=29.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0002 ----------------------- | Etotal =-17020.789 grad(E)=0.548 E(BOND)=558.019 E(ANGL)=247.145 | | E(DIHE)=2298.924 E(IMPR)=74.725 E(VDW )=1545.575 E(ELEC)=-21780.312 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=29.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17021.200 grad(E)=0.688 E(BOND)=558.357 E(ANGL)=247.100 | | E(DIHE)=2298.917 E(IMPR)=74.838 E(VDW )=1546.243 E(ELEC)=-21781.784 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=29.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-17021.239 grad(E)=0.521 E(BOND)=558.254 E(ANGL)=247.094 | | E(DIHE)=2298.918 E(IMPR)=74.724 E(VDW )=1546.089 E(ELEC)=-21781.449 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=29.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17021.781 grad(E)=0.379 E(BOND)=558.421 E(ANGL)=247.086 | | E(DIHE)=2298.961 E(IMPR)=74.558 E(VDW )=1546.508 E(ELEC)=-21782.458 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=29.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17021.845 grad(E)=0.494 E(BOND)=558.565 E(ANGL)=247.121 | | E(DIHE)=2298.984 E(IMPR)=74.565 E(VDW )=1546.714 E(ELEC)=-21782.945 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=29.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17022.295 grad(E)=0.696 E(BOND)=558.635 E(ANGL)=246.757 | | E(DIHE)=2299.034 E(IMPR)=74.760 E(VDW )=1547.247 E(ELEC)=-21783.823 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=29.770 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17022.309 grad(E)=0.593 E(BOND)=558.608 E(ANGL)=246.799 | | E(DIHE)=2299.027 E(IMPR)=74.685 E(VDW )=1547.169 E(ELEC)=-21783.697 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=29.776 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17022.701 grad(E)=0.574 E(BOND)=558.575 E(ANGL)=246.537 | | E(DIHE)=2299.006 E(IMPR)=74.779 E(VDW )=1547.665 E(ELEC)=-21784.316 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=29.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17022.710 grad(E)=0.496 E(BOND)=558.567 E(ANGL)=246.564 | | E(DIHE)=2299.009 E(IMPR)=74.727 E(VDW )=1547.599 E(ELEC)=-21784.234 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=29.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17023.104 grad(E)=0.366 E(BOND)=558.444 E(ANGL)=246.582 | | E(DIHE)=2299.001 E(IMPR)=74.608 E(VDW )=1547.913 E(ELEC)=-21784.699 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=29.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17023.186 grad(E)=0.499 E(BOND)=558.411 E(ANGL)=246.626 | | E(DIHE)=2298.998 E(IMPR)=74.627 E(VDW )=1548.139 E(ELEC)=-21785.027 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=29.704 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17023.532 grad(E)=0.701 E(BOND)=558.423 E(ANGL)=246.795 | | E(DIHE)=2299.056 E(IMPR)=74.662 E(VDW )=1548.622 E(ELEC)=-21786.116 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=29.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-17023.560 grad(E)=0.542 E(BOND)=558.401 E(ANGL)=246.746 | | E(DIHE)=2299.043 E(IMPR)=74.588 E(VDW )=1548.518 E(ELEC)=-21785.885 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=29.682 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17024.006 grad(E)=0.403 E(BOND)=558.404 E(ANGL)=246.893 | | E(DIHE)=2299.096 E(IMPR)=74.463 E(VDW )=1548.873 E(ELEC)=-21786.751 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=29.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17024.023 grad(E)=0.469 E(BOND)=558.428 E(ANGL)=246.943 | | E(DIHE)=2299.109 E(IMPR)=74.480 E(VDW )=1548.959 E(ELEC)=-21786.957 | | E(HARM)=0.000 E(CDIH)=5.359 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17024.435 grad(E)=0.446 E(BOND)=558.181 E(ANGL)=246.898 | | E(DIHE)=2299.218 E(IMPR)=74.364 E(VDW )=1549.161 E(ELEC)=-21787.254 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=29.643 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17024.447 grad(E)=0.522 E(BOND)=558.150 E(ANGL)=246.900 | | E(DIHE)=2299.241 E(IMPR)=74.379 E(VDW )=1549.203 E(ELEC)=-21787.314 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=29.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17024.859 grad(E)=0.483 E(BOND)=557.873 E(ANGL)=246.761 | | E(DIHE)=2299.282 E(IMPR)=74.337 E(VDW )=1549.409 E(ELEC)=-21787.504 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=29.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17024.860 grad(E)=0.470 E(BOND)=557.878 E(ANGL)=246.763 | | E(DIHE)=2299.281 E(IMPR)=74.331 E(VDW )=1549.403 E(ELEC)=-21787.499 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=29.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17025.270 grad(E)=0.380 E(BOND)=557.803 E(ANGL)=246.758 | | E(DIHE)=2299.305 E(IMPR)=74.212 E(VDW )=1549.509 E(ELEC)=-21787.858 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=29.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17025.332 grad(E)=0.503 E(BOND)=557.814 E(ANGL)=246.790 | | E(DIHE)=2299.321 E(IMPR)=74.218 E(VDW )=1549.572 E(ELEC)=-21788.060 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=29.652 | | 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-17025.626 grad(E)=0.719 E(BOND)=558.262 E(ANGL)=246.870 | | E(DIHE)=2299.290 E(IMPR)=74.313 E(VDW )=1549.710 E(ELEC)=-21789.090 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=29.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-17025.674 grad(E)=0.510 E(BOND)=558.118 E(ANGL)=246.834 | | E(DIHE)=2299.297 E(IMPR)=74.196 E(VDW )=1549.671 E(ELEC)=-21788.809 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=29.658 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17026.095 grad(E)=0.401 E(BOND)=558.576 E(ANGL)=246.806 | | E(DIHE)=2299.148 E(IMPR)=74.321 E(VDW )=1549.706 E(ELEC)=-21789.663 | | E(HARM)=0.000 E(CDIH)=5.356 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17026.122 grad(E)=0.490 E(BOND)=558.755 E(ANGL)=246.816 | | E(DIHE)=2299.101 E(IMPR)=74.412 E(VDW )=1549.720 E(ELEC)=-21789.936 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=29.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17026.375 grad(E)=0.697 E(BOND)=558.982 E(ANGL)=246.706 | | E(DIHE)=2299.104 E(IMPR)=74.575 E(VDW )=1549.693 E(ELEC)=-21790.445 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=29.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-17026.417 grad(E)=0.500 E(BOND)=558.901 E(ANGL)=246.724 | | E(DIHE)=2299.102 E(IMPR)=74.453 E(VDW )=1549.699 E(ELEC)=-21790.306 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=29.649 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17026.791 grad(E)=0.374 E(BOND)=558.750 E(ANGL)=246.654 | | E(DIHE)=2299.201 E(IMPR)=74.318 E(VDW )=1549.639 E(ELEC)=-21790.342 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=29.641 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-17026.820 grad(E)=0.467 E(BOND)=558.724 E(ANGL)=246.646 | | E(DIHE)=2299.238 E(IMPR)=74.324 E(VDW )=1549.619 E(ELEC)=-21790.354 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=29.639 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17027.201 grad(E)=0.382 E(BOND)=558.484 E(ANGL)=246.878 | | E(DIHE)=2299.124 E(IMPR)=74.255 E(VDW )=1549.473 E(ELEC)=-21790.339 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=29.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17027.213 grad(E)=0.440 E(BOND)=558.451 E(ANGL)=246.940 | | E(DIHE)=2299.101 E(IMPR)=74.276 E(VDW )=1549.443 E(ELEC)=-21790.335 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=29.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17027.580 grad(E)=0.496 E(BOND)=558.409 E(ANGL)=247.214 | | E(DIHE)=2299.113 E(IMPR)=74.255 E(VDW )=1549.267 E(ELEC)=-21790.709 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=29.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17027.580 grad(E)=0.499 E(BOND)=558.409 E(ANGL)=247.216 | | E(DIHE)=2299.113 E(IMPR)=74.257 E(VDW )=1549.265 E(ELEC)=-21790.712 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=29.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17027.911 grad(E)=0.486 E(BOND)=558.412 E(ANGL)=247.419 | | E(DIHE)=2299.255 E(IMPR)=74.113 E(VDW )=1549.096 E(ELEC)=-21791.078 | | E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=29.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17027.914 grad(E)=0.446 E(BOND)=558.404 E(ANGL)=247.397 | | E(DIHE)=2299.243 E(IMPR)=74.107 E(VDW )=1549.110 E(ELEC)=-21791.047 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=29.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17028.236 grad(E)=0.406 E(BOND)=558.190 E(ANGL)=247.392 | | E(DIHE)=2299.326 E(IMPR)=74.051 E(VDW )=1548.963 E(ELEC)=-21791.014 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=29.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17028.255 grad(E)=0.497 E(BOND)=558.145 E(ANGL)=247.404 | | E(DIHE)=2299.352 E(IMPR)=74.075 E(VDW )=1548.919 E(ELEC)=-21791.003 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=29.546 | | 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 | ------------------------------------------------------------------------------- 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. = 0.022, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.451 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.221 E(NOE)= 2.450 ========== spectrum 1 restraint 729 ========== set-i-atoms 76 LEU HN set-j-atoms 76 LEU HG R= 4.626 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.206 E(NOE)= 2.131 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.727 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.277 E(NOE)= 3.842 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 3 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 3 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 16 ========== set-i-atoms 14 ILE HA set-j-atoms 78 ASP HA R= 4.057 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.167 E(NOE)= 1.395 ========== spectrum 1 restraint 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.689 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.109 E(NOE)= 0.589 ========== spectrum 1 restraint 80 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.207 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.167 E(NOE)= 1.392 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.747 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.137 E(NOE)= 0.932 ========== spectrum 1 restraint 204 ========== set-i-atoms 20 LYS HA set-j-atoms 68 GLU HG1 R= 5.633 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.133 E(NOE)= 0.882 ========== spectrum 1 restraint 498 ========== set-i-atoms 16 GLU HN set-j-atoms 19 SER HN R= 4.891 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.101 E(NOE)= 0.510 ========== spectrum 1 restraint 538 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.544 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.184 E(NOE)= 1.699 ========== spectrum 1 restraint 546 ========== set-i-atoms 39 THR HB set-j-atoms 40 VAL HN R= 3.627 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.107 E(NOE)= 0.571 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.545 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.195 E(NOE)= 1.903 ========== spectrum 1 restraint 582 ========== set-i-atoms 67 TRP HN set-j-atoms 70 PHE HN R= 4.804 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.174 E(NOE)= 1.522 ========== spectrum 1 restraint 594 ========== set-i-atoms 75 ASN HA set-j-atoms 76 LEU HN R= 3.415 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.115 E(NOE)= 0.662 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.451 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.221 E(NOE)= 2.450 ========== spectrum 1 restraint 729 ========== set-i-atoms 76 LEU HN set-j-atoms 76 LEU HG R= 4.626 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.206 E(NOE)= 2.131 ========== spectrum 1 restraint 792 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.342 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.112 E(NOE)= 0.629 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.727 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.277 E(NOE)= 3.842 ========== spectrum 1 restraint 824 ========== set-i-atoms 28 PHE HA set-j-atoms 31 TYR HE1 31 TYR HE2 R= 5.937 NOE= 0.00 (- 0.00/+ 5.83) Delta= -0.107 E(NOE)= 0.571 ========== spectrum 1 restraint 903 ========== set-i-atoms 14 ILE HN set-j-atoms 23 GLU HB1 23 GLU HB2 R= 6.551 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.171 E(NOE)= 1.466 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 17 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 17 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 17.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.218122E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 0 RMS deviation= 0.786 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.786070 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 36 N | 36 CA ) 1.405 1.458 -0.053 0.706 250.000 ( 56 C | 57 N ) 1.275 1.329 -0.054 0.736 250.000 ( 76 C | 77 N ) 1.275 1.329 -0.054 0.720 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186434E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 13 C | 14 N | 14 HN ) 124.924 119.249 5.675 0.490 50.000 ( 17 CB | 17 CG | 17 CD ) 116.479 111.312 5.167 2.033 250.000 ( 17 CE | 17 NZ | 17 HZ1 ) 114.911 109.469 5.441 0.451 50.000 ( 22 N | 22 CA | 22 C ) 104.835 111.140 -6.304 3.027 250.000 ( 35 C | 36 N | 36 HN ) 124.253 119.249 5.004 0.381 50.000 ( 48 CD | 48 NE | 48 HE ) 112.351 118.099 -5.748 0.503 50.000 ( 53 HH11| 53 NH1 | 53 HH12) 114.373 120.002 -5.629 0.483 50.000 ( 60 CE | 60 NZ | 60 HZ3 ) 114.907 109.469 5.438 0.450 50.000 ( 61 N | 61 CA | 61 C ) 105.979 111.140 -5.161 2.028 250.000 ( 64 N | 64 CA | 64 HA ) 102.403 108.051 -5.648 0.486 50.000 ( 64 HA | 64 CA | 64 C ) 103.603 108.991 -5.388 0.442 50.000 ( 64 CB | 64 CA | 64 C ) 114.519 109.075 5.444 2.257 250.000 ( 65 HA | 65 CA | 65 C ) 103.662 108.991 -5.330 0.433 50.000 ( 68 N | 68 CA | 68 HA ) 100.992 108.051 -7.059 0.759 50.000 ( 76 CB | 76 CA | 76 C ) 115.189 110.109 5.079 1.965 250.000 ( 76 CB | 76 CG | 76 HG ) 102.141 109.249 -7.108 0.770 50.000 ( 83 N | 83 CA | 83 C ) 105.232 111.140 -5.907 2.658 250.000 ( 88 CD | 88 NE | 88 HE ) 111.936 118.099 -6.162 0.578 50.000 ( 88 HH11| 88 NH1 | 88 HH12) 114.661 120.002 -5.341 0.434 50.000 ( 88 HH21| 88 NH2 | 88 HH22) 114.490 120.002 -5.511 0.463 50.000 ( 89 HN | 89 N | 89 CA ) 114.005 119.237 -5.232 0.417 50.000 ( 91 CB | 91 OG1 | 91 HG1 ) 101.672 109.500 -7.828 0.933 50.000 ( 98 N | 98 CA | 98 C ) 106.115 112.500 -6.385 3.105 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 23 RMS deviation= 1.135 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.13539 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 23.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 172.380 180.000 7.620 1.769 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 170.960 180.000 9.040 2.490 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -174.383 180.000 -5.617 0.961 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -173.739 180.000 -6.261 1.194 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 174.746 180.000 5.254 0.841 100.000 0 ( 28 CA | 28 C | 29 N | 29 CA ) 173.678 180.000 6.322 1.217 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 173.575 180.000 6.425 1.258 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -173.832 180.000 -6.168 1.159 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.359 180.000 5.641 0.969 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -171.957 180.000 -8.043 1.971 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -173.857 180.000 -6.143 1.149 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 168.039 180.000 11.961 4.358 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -171.318 180.000 -8.682 2.296 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 170.094 180.000 9.906 2.989 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -174.090 180.000 -5.910 1.064 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) -174.544 180.000 -5.456 0.907 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 168.882 180.000 11.118 3.766 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) -173.348 180.000 -6.652 1.348 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 173.100 180.000 6.900 1.450 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.794 180.000 -5.206 0.826 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -174.844 180.000 -5.156 0.810 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 170.632 180.000 9.368 2.674 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -174.400 180.000 -5.600 0.955 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) -174.761 180.000 -5.239 0.836 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 24 RMS deviation= 1.484 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.48403 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 24.0000 (real) X-PLOR> X-PLOR> if ($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 4824 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4824 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 176502 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3494.255 grad(E)=2.854 E(BOND)=52.634 E(ANGL)=207.506 | | E(DIHE)=459.870 E(IMPR)=74.075 E(VDW )=-463.869 E(ELEC)=-3859.325 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=29.546 | | 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 | ------------------------------------------------------------------------------- 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 4824 ASSFIL: file /u/volkman/at1g16640/9valid/7e/refined_input/refined_14.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 4824 current= 0 HEAP: maximum use= 2453621 current use= 822672 X-PLOR: total CPU time= 896.7100 s X-PLOR: entry time at 00:05:33 27-Dec-04 X-PLOR: exit time at 00:20:31 27-Dec-04