XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 09:05:42 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_5.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_5.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_5.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_5.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:28-Dec-04 01:57:39 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/9/analyzed_input/analyzed_5.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 3380.46 COOR>REMARK E-NOE_restraints: 24.5084 COOR>REMARK E-CDIH_restraints: 2.91005 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.946282E-02 COOR>REMARK RMS-CDIH_restraints: 0.575939 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 12 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:56:43 created by user: COOR>ATOM 1 HA MET 1 2.104 -1.009 -1.628 1.00 0.00 COOR>ATOM 2 CB MET 1 1.372 0.902 -2.263 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:32:01 $ X-PLOR>!$RCSfile: waterrefine5.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 38.067000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.654000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 18.665000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -25.961000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.694000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -42.608000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1710(MAXA= 36000) NBOND= 1723(MAXB= 36000) NTHETA= 3075(MAXT= 36000) NGRP= 115(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= 2358(MAXA= 36000) NBOND= 2155(MAXB= 36000) NTHETA= 3291(MAXT= 36000) NGRP= 331(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= 1716(MAXA= 36000) NBOND= 1727(MAXB= 36000) NTHETA= 3077(MAXT= 36000) NGRP= 117(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= 2364(MAXA= 36000) NBOND= 2159(MAXB= 36000) NTHETA= 3293(MAXT= 36000) NGRP= 333(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= 1716(MAXA= 36000) NBOND= 1727(MAXB= 36000) NTHETA= 3077(MAXT= 36000) NGRP= 117(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= 2364(MAXA= 36000) NBOND= 2159(MAXB= 36000) NTHETA= 3293(MAXT= 36000) NGRP= 333(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= 1749(MAXA= 36000) NBOND= 1749(MAXB= 36000) NTHETA= 3088(MAXT= 36000) NGRP= 128(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= 2397(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 3304(MAXT= 36000) NGRP= 344(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= 1926(MAXA= 36000) NBOND= 1867(MAXB= 36000) NTHETA= 3147(MAXT= 36000) NGRP= 187(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= 2574(MAXA= 36000) NBOND= 2299(MAXB= 36000) NTHETA= 3363(MAXT= 36000) NGRP= 403(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= 2061(MAXA= 36000) NBOND= 1957(MAXB= 36000) NTHETA= 3192(MAXT= 36000) NGRP= 232(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= 2709(MAXA= 36000) NBOND= 2389(MAXB= 36000) NTHETA= 3408(MAXT= 36000) NGRP= 448(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= 2094(MAXA= 36000) NBOND= 1979(MAXB= 36000) NTHETA= 3203(MAXT= 36000) NGRP= 243(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= 2742(MAXA= 36000) NBOND= 2411(MAXB= 36000) NTHETA= 3419(MAXT= 36000) NGRP= 459(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= 2115(MAXA= 36000) NBOND= 1993(MAXB= 36000) NTHETA= 3210(MAXT= 36000) NGRP= 250(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= 2763(MAXA= 36000) NBOND= 2425(MAXB= 36000) NTHETA= 3426(MAXT= 36000) NGRP= 466(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= 2163(MAXA= 36000) NBOND= 2025(MAXB= 36000) NTHETA= 3226(MAXT= 36000) NGRP= 266(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= 2811(MAXA= 36000) NBOND= 2457(MAXB= 36000) NTHETA= 3442(MAXT= 36000) NGRP= 482(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= 2283(MAXA= 36000) NBOND= 2105(MAXB= 36000) NTHETA= 3266(MAXT= 36000) NGRP= 306(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= 2931(MAXA= 36000) NBOND= 2537(MAXB= 36000) NTHETA= 3482(MAXT= 36000) NGRP= 522(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= 2301(MAXA= 36000) NBOND= 2117(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 312(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= 2949(MAXA= 36000) NBOND= 2549(MAXB= 36000) NTHETA= 3488(MAXT= 36000) NGRP= 528(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= 2301(MAXA= 36000) NBOND= 2117(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 312(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= 2949(MAXA= 36000) NBOND= 2549(MAXB= 36000) NTHETA= 3488(MAXT= 36000) NGRP= 528(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= 2301(MAXA= 36000) NBOND= 2117(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 312(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= 2949(MAXA= 36000) NBOND= 2549(MAXB= 36000) NTHETA= 3488(MAXT= 36000) NGRP= 528(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= 2301(MAXA= 36000) NBOND= 2117(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 312(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= 2949(MAXA= 36000) NBOND= 2549(MAXB= 36000) NTHETA= 3488(MAXT= 36000) NGRP= 528(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= 2301(MAXA= 36000) NBOND= 2117(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 312(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= 2949(MAXA= 36000) NBOND= 2549(MAXB= 36000) NTHETA= 3488(MAXT= 36000) NGRP= 528(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2994(MAXA= 36000) NBOND= 2579(MAXB= 36000) NTHETA= 3503(MAXT= 36000) NGRP= 543(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= 2562(MAXA= 36000) NBOND= 2291(MAXB= 36000) NTHETA= 3359(MAXT= 36000) NGRP= 399(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= 3210(MAXA= 36000) NBOND= 2723(MAXB= 36000) NTHETA= 3575(MAXT= 36000) NGRP= 615(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= 2682(MAXA= 36000) NBOND= 2371(MAXB= 36000) NTHETA= 3399(MAXT= 36000) NGRP= 439(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= 3330(MAXA= 36000) NBOND= 2803(MAXB= 36000) NTHETA= 3615(MAXT= 36000) NGRP= 655(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= 2682(MAXA= 36000) NBOND= 2371(MAXB= 36000) NTHETA= 3399(MAXT= 36000) NGRP= 439(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= 3330(MAXA= 36000) NBOND= 2803(MAXB= 36000) NTHETA= 3615(MAXT= 36000) NGRP= 655(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= 2865(MAXA= 36000) NBOND= 2493(MAXB= 36000) NTHETA= 3460(MAXT= 36000) NGRP= 500(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= 3513(MAXA= 36000) NBOND= 2925(MAXB= 36000) NTHETA= 3676(MAXT= 36000) NGRP= 716(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= 2886(MAXA= 36000) NBOND= 2507(MAXB= 36000) NTHETA= 3467(MAXT= 36000) NGRP= 507(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= 3534(MAXA= 36000) NBOND= 2939(MAXB= 36000) NTHETA= 3683(MAXT= 36000) NGRP= 723(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= 3099(MAXA= 36000) NBOND= 2649(MAXB= 36000) NTHETA= 3538(MAXT= 36000) NGRP= 578(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= 3747(MAXA= 36000) NBOND= 3081(MAXB= 36000) NTHETA= 3754(MAXT= 36000) NGRP= 794(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3756(MAXA= 36000) NBOND= 3087(MAXB= 36000) NTHETA= 3757(MAXT= 36000) NGRP= 797(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= 3324(MAXA= 36000) NBOND= 2799(MAXB= 36000) NTHETA= 3613(MAXT= 36000) NGRP= 653(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= 3972(MAXA= 36000) NBOND= 3231(MAXB= 36000) NTHETA= 3829(MAXT= 36000) NGRP= 869(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3510(MAXA= 36000) NBOND= 2923(MAXB= 36000) NTHETA= 3675(MAXT= 36000) NGRP= 715(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4158(MAXA= 36000) NBOND= 3355(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 931(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3672(MAXA= 36000) NBOND= 3031(MAXB= 36000) NTHETA= 3729(MAXT= 36000) NGRP= 769(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= 4320(MAXA= 36000) NBOND= 3463(MAXB= 36000) NTHETA= 3945(MAXT= 36000) NGRP= 985(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= 3678(MAXA= 36000) NBOND= 3035(MAXB= 36000) NTHETA= 3731(MAXT= 36000) NGRP= 771(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= 4326(MAXA= 36000) NBOND= 3467(MAXB= 36000) NTHETA= 3947(MAXT= 36000) NGRP= 987(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= 3720(MAXA= 36000) NBOND= 3063(MAXB= 36000) NTHETA= 3745(MAXT= 36000) NGRP= 785(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= 4368(MAXA= 36000) NBOND= 3495(MAXB= 36000) NTHETA= 3961(MAXT= 36000) NGRP= 1001(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= 3747(MAXA= 36000) NBOND= 3081(MAXB= 36000) NTHETA= 3754(MAXT= 36000) NGRP= 794(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= 4395(MAXA= 36000) NBOND= 3513(MAXB= 36000) NTHETA= 3970(MAXT= 36000) NGRP= 1010(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= 3747(MAXA= 36000) NBOND= 3081(MAXB= 36000) NTHETA= 3754(MAXT= 36000) NGRP= 794(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= 4395(MAXA= 36000) NBOND= 3513(MAXB= 36000) NTHETA= 3970(MAXT= 36000) NGRP= 1010(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= 3747(MAXA= 36000) NBOND= 3081(MAXB= 36000) NTHETA= 3754(MAXT= 36000) NGRP= 794(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= 4395(MAXA= 36000) NBOND= 3513(MAXB= 36000) NTHETA= 3970(MAXT= 36000) NGRP= 1010(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= 3762(MAXA= 36000) NBOND= 3091(MAXB= 36000) NTHETA= 3759(MAXT= 36000) NGRP= 799(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= 4410(MAXA= 36000) NBOND= 3523(MAXB= 36000) NTHETA= 3975(MAXT= 36000) NGRP= 1015(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= 3909(MAXA= 36000) NBOND= 3189(MAXB= 36000) NTHETA= 3808(MAXT= 36000) NGRP= 848(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= 4557(MAXA= 36000) NBOND= 3621(MAXB= 36000) NTHETA= 4024(MAXT= 36000) NGRP= 1064(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= 3978(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 3831(MAXT= 36000) NGRP= 871(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= 4626(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 4047(MAXT= 36000) NGRP= 1087(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= 3978(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 3831(MAXT= 36000) NGRP= 871(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= 4626(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 4047(MAXT= 36000) NGRP= 1087(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= 4119(MAXA= 36000) NBOND= 3329(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 918(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= 4767(MAXA= 36000) NBOND= 3761(MAXB= 36000) NTHETA= 4094(MAXT= 36000) NGRP= 1134(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= 4467(MAXA= 36000) NBOND= 3561(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 1034(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= 5115(MAXA= 36000) NBOND= 3993(MAXB= 36000) NTHETA= 4210(MAXT= 36000) NGRP= 1250(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= 4467(MAXA= 36000) NBOND= 3561(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 1034(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= 5115(MAXA= 36000) NBOND= 3993(MAXB= 36000) NTHETA= 4210(MAXT= 36000) NGRP= 1250(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= 4623(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 1086(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= 5271(MAXA= 36000) NBOND= 4097(MAXB= 36000) NTHETA= 4262(MAXT= 36000) NGRP= 1302(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= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(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= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(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= 4848(MAXA= 36000) NBOND= 3815(MAXB= 36000) NTHETA= 4121(MAXT= 36000) NGRP= 1161(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= 5496(MAXA= 36000) NBOND= 4247(MAXB= 36000) NTHETA= 4337(MAXT= 36000) NGRP= 1377(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= 4848(MAXA= 36000) NBOND= 3815(MAXB= 36000) NTHETA= 4121(MAXT= 36000) NGRP= 1161(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= 5496(MAXA= 36000) NBOND= 4247(MAXB= 36000) NTHETA= 4337(MAXT= 36000) NGRP= 1377(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= 4869(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 4128(MAXT= 36000) NGRP= 1168(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= 5517(MAXA= 36000) NBOND= 4261(MAXB= 36000) NTHETA= 4344(MAXT= 36000) NGRP= 1384(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= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(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= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(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= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(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= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(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= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(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= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(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= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(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= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(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= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(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= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(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= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(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= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(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= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(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= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(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= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(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= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(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= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(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= 5529(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 4348(MAXT= 36000) NGRP= 1388(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= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(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= 5529(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 4348(MAXT= 36000) NGRP= 1388(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= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(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= 5529(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 4348(MAXT= 36000) NGRP= 1388(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= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(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= 5529(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 4348(MAXT= 36000) NGRP= 1388(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= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(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= 5529(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 4348(MAXT= 36000) NGRP= 1388(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= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(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= 5529(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 4348(MAXT= 36000) NGRP= 1388(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= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(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= 5529(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 4348(MAXT= 36000) NGRP= 1388(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= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(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= 5529(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 4348(MAXT= 36000) NGRP= 1388(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= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(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= 5529(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 4348(MAXT= 36000) NGRP= 1388(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= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(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= 5529(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 4348(MAXT= 36000) NGRP= 1388(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= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(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= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(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 4881 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 13 and name HD# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 7.160 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.850 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 13 and name HE# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.920 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.700 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.030 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 42 and name HN ) (resid 51 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 55 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 87 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 9 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 85 and name HN ) (resid 94 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 86 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 87 and name HN ) (resid 92 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 44 and name HN ) (resid 50 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 41 and name HA ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 56 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 21 and name HA ) (resid 65 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 91 and name HB ) (resid 92 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 42 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 67 and name HN ) (resid 67 and name HE3 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 83 and name HN ) (resid 95 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 42 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 22 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.050 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.930 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.840 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.920 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.480 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.800 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.540 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.430 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 22 and name HB# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.450 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.630 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.350 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.370 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.890 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.740 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.490 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.120 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.720 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.810 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.290 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.870 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.980 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.940 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.970 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.400 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.890 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.840 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.640 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.940 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.780 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.220 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 55 and name HB# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.790 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.680 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.110 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.720 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.230 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.980 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.050 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.530 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.490 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.080 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.940 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.850 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 83 and name HB# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.870 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 3 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.100 SELRPN: 3 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 1 atoms have been selected out of 4881 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4881 SELRPN: 2 atoms have been selected out of 4881 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -3 17 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PHI 50.0 70.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PSI 7.0 49.0 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4881 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 4881 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4881 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4881 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4881 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3204 atoms have been selected out of 4881 SELRPN: 3204 atoms have been selected out of 4881 SELRPN: 3204 atoms have been selected out of 4881 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4881 SELRPN: 1677 atoms have been selected out of 4881 SELRPN: 1677 atoms have been selected out of 4881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 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 4881 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9612 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12601 exclusions, 4287 interactions(1-4) and 8314 GB exclusions NBONDS: found 468285 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8562.570 grad(E)=18.075 E(BOND)=310.162 E(ANGL)=342.059 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1017.877 E(ELEC)=-10942.798 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8650.234 grad(E)=17.098 E(BOND)=315.214 E(ANGL)=349.314 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1009.441 E(ELEC)=-11034.333 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8766.054 grad(E)=16.811 E(BOND)=394.845 E(ANGL)=460.890 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=984.741 E(ELEC)=-11316.662 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8917.968 grad(E)=16.088 E(BOND)=509.615 E(ANGL)=390.852 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=964.377 E(ELEC)=-11492.942 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8981.576 grad(E)=16.303 E(BOND)=717.685 E(ANGL)=349.614 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=942.561 E(ELEC)=-11701.567 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9191.798 grad(E)=16.055 E(BOND)=755.150 E(ANGL)=351.976 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=944.733 E(ELEC)=-11953.788 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9328.722 grad(E)=17.206 E(BOND)=1035.784 E(ANGL)=371.355 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=962.634 E(ELEC)=-12408.624 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9665.939 grad(E)=18.955 E(BOND)=900.295 E(ANGL)=427.838 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1005.864 E(ELEC)=-12710.065 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9666.213 grad(E)=18.787 E(BOND)=900.485 E(ANGL)=421.158 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1003.902 E(ELEC)=-12701.888 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10024.549 grad(E)=17.484 E(BOND)=874.873 E(ANGL)=412.348 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1049.179 E(ELEC)=-13071.080 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10025.849 grad(E)=17.280 E(BOND)=869.474 E(ANGL)=400.487 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1045.135 E(ELEC)=-13051.076 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10160.286 grad(E)=16.496 E(BOND)=647.938 E(ANGL)=383.539 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1034.921 E(ELEC)=-12936.815 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10165.970 grad(E)=16.101 E(BOND)=674.828 E(ANGL)=368.860 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1036.327 E(ELEC)=-12956.116 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10229.632 grad(E)=15.786 E(BOND)=593.418 E(ANGL)=353.352 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1033.511 E(ELEC)=-12920.044 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10245.131 grad(E)=16.008 E(BOND)=546.969 E(ANGL)=357.517 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1031.701 E(ELEC)=-12891.449 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10297.872 grad(E)=16.221 E(BOND)=487.413 E(ANGL)=429.490 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1020.681 E(ELEC)=-12945.586 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10300.222 grad(E)=15.994 E(BOND)=495.565 E(ANGL)=408.055 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1022.349 E(ELEC)=-12936.321 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10386.236 grad(E)=15.893 E(BOND)=456.254 E(ANGL)=403.600 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1016.527 E(ELEC)=-12972.748 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10469.304 grad(E)=16.563 E(BOND)=460.441 E(ANGL)=404.206 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1013.223 E(ELEC)=-13057.304 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10664.845 grad(E)=16.750 E(BOND)=582.974 E(ANGL)=380.257 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=991.143 E(ELEC)=-13329.349 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10669.605 grad(E)=17.069 E(BOND)=620.047 E(ANGL)=389.820 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=989.906 E(ELEC)=-13379.508 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 468483 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10733.967 grad(E)=17.095 E(BOND)=929.677 E(ANGL)=405.102 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=963.139 E(ELEC)=-13742.016 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10789.932 grad(E)=15.863 E(BOND)=767.561 E(ANGL)=356.698 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=971.206 E(ELEC)=-13595.527 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10830.758 grad(E)=15.713 E(BOND)=711.942 E(ANGL)=355.255 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=967.886 E(ELEC)=-13575.970 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10856.737 grad(E)=15.933 E(BOND)=653.469 E(ANGL)=360.851 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=962.931 E(ELEC)=-13544.118 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10900.025 grad(E)=16.530 E(BOND)=596.862 E(ANGL)=405.047 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=971.748 E(ELEC)=-13583.811 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10907.028 grad(E)=16.042 E(BOND)=607.937 E(ANGL)=379.150 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=968.898 E(ELEC)=-13573.144 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10975.584 grad(E)=16.080 E(BOND)=579.804 E(ANGL)=392.871 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=987.797 E(ELEC)=-13646.185 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10985.020 grad(E)=16.395 E(BOND)=581.410 E(ANGL)=410.256 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1001.499 E(ELEC)=-13688.315 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-11044.900 grad(E)=16.019 E(BOND)=552.878 E(ANGL)=370.599 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1016.776 E(ELEC)=-13695.284 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11047.376 grad(E)=15.826 E(BOND)=555.567 E(ANGL)=367.029 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1013.988 E(ELEC)=-13694.090 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11087.095 grad(E)=15.721 E(BOND)=558.895 E(ANGL)=361.322 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1016.117 E(ELEC)=-13733.560 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-11148.115 grad(E)=16.153 E(BOND)=617.817 E(ANGL)=369.871 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1026.598 E(ELEC)=-13872.531 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-11169.657 grad(E)=17.589 E(BOND)=794.519 E(ANGL)=456.735 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1045.569 E(ELEC)=-14176.611 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-11207.034 grad(E)=16.183 E(BOND)=704.843 E(ANGL)=388.532 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1036.085 E(ELEC)=-14046.623 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-11292.507 grad(E)=15.958 E(BOND)=672.892 E(ANGL)=378.738 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1049.032 E(ELEC)=-14103.299 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-11323.318 grad(E)=16.542 E(BOND)=665.000 E(ANGL)=397.173 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1065.010 E(ELEC)=-14160.632 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 468879 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-11354.989 grad(E)=17.402 E(BOND)=745.001 E(ANGL)=446.247 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1127.207 E(ELEC)=-14383.574 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-11400.492 grad(E)=16.232 E(BOND)=690.887 E(ANGL)=395.010 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1099.928 E(ELEC)=-14296.448 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-11452.137 grad(E)=15.784 E(BOND)=631.669 E(ANGL)=365.293 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1108.028 E(ELEC)=-14267.258 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- 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 4881 X-PLOR> vector do (refx=x) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (refy=y) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (refz=z) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1917 atoms have been selected out of 4881 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4881 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4881 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4881 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4881 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4881 SELRPN: 0 atoms have been selected out of 4881 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14643 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12601 exclusions, 4287 interactions(1-4) and 8314 GB exclusions NBONDS: found 468852 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 =-11452.137 grad(E)=15.784 E(BOND)=631.669 E(ANGL)=365.293 | | E(DIHE)=663.882 E(IMPR)=18.830 E(VDW )=1108.028 E(ELEC)=-14267.258 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=24.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11467.752 grad(E)=15.448 E(BOND)=619.602 E(ANGL)=363.725 | | E(DIHE)=663.843 E(IMPR)=18.899 E(VDW )=1106.331 E(ELEC)=-14267.507 | | E(HARM)=0.001 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=24.465 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11593.146 grad(E)=12.508 E(BOND)=524.725 E(ANGL)=350.667 | | E(DIHE)=663.498 E(IMPR)=19.556 E(VDW )=1091.316 E(ELEC)=-14269.742 | | E(HARM)=0.054 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=24.081 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11823.360 grad(E)=7.030 E(BOND)=393.568 E(ANGL)=316.871 | | E(DIHE)=662.074 E(IMPR)=22.898 E(VDW )=1034.172 E(ELEC)=-14278.891 | | E(HARM)=1.198 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=22.540 | | E(COUP)=0.000 E(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 =-11944.202 grad(E)=5.126 E(BOND)=345.817 E(ANGL)=298.100 | | E(DIHE)=660.955 E(IMPR)=24.425 E(VDW )=989.962 E(ELEC)=-14287.658 | | E(HARM)=1.732 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=20.575 | | 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= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-12028.355 grad(E)=7.201 E(BOND)=361.819 E(ANGL)=281.239 | | E(DIHE)=659.013 E(IMPR)=28.288 E(VDW )=921.233 E(ELEC)=-14303.062 | | E(HARM)=3.834 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=17.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-12190.281 grad(E)=6.851 E(BOND)=335.873 E(ANGL)=213.045 | | E(DIHE)=655.840 E(IMPR)=103.318 E(VDW )=816.019 E(ELEC)=-14339.770 | | E(HARM)=10.722 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=11.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12190.294 grad(E)=7.264 E(BOND)=342.270 E(ANGL)=212.411 | | E(DIHE)=655.649 E(IMPR)=105.171 E(VDW )=810.383 E(ELEC)=-14342.089 | | E(HARM)=11.365 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=10.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-12306.793 grad(E)=8.458 E(BOND)=363.225 E(ANGL)=230.437 | | E(DIHE)=650.996 E(IMPR)=112.216 E(VDW )=716.190 E(ELEC)=-14417.195 | | E(HARM)=26.529 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=6.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =-12331.735 grad(E)=6.257 E(BOND)=313.348 E(ANGL)=216.122 | | E(DIHE)=652.269 E(IMPR)=109.147 E(VDW )=740.243 E(ELEC)=-14395.431 | | E(HARM)=21.176 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=7.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-12438.880 grad(E)=5.128 E(BOND)=303.291 E(ANGL)=210.459 | | E(DIHE)=649.404 E(IMPR)=104.107 E(VDW )=702.480 E(ELEC)=-14446.751 | | E(HARM)=28.819 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=5.832 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12439.417 grad(E)=4.764 E(BOND)=297.804 E(ANGL)=209.847 | | E(DIHE)=649.589 E(IMPR)=104.291 E(VDW )=704.792 E(ELEC)=-14443.380 | | E(HARM)=28.241 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=5.906 | | 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= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12532.531 grad(E)=3.283 E(BOND)=290.638 E(ANGL)=203.483 | | E(DIHE)=647.538 E(IMPR)=100.146 E(VDW )=680.118 E(ELEC)=-14498.996 | | E(HARM)=37.014 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=5.032 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12557.106 grad(E)=4.784 E(BOND)=318.547 E(ANGL)=210.112 | | E(DIHE)=645.922 E(IMPR)=99.485 E(VDW )=661.982 E(ELEC)=-14546.352 | | E(HARM)=46.151 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=4.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-12608.168 grad(E)=6.818 E(BOND)=393.262 E(ANGL)=226.109 | | E(DIHE)=641.803 E(IMPR)=106.561 E(VDW )=622.752 E(ELEC)=-14677.355 | | E(HARM)=72.528 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=4.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-12631.778 grad(E)=4.083 E(BOND)=335.910 E(ANGL)=213.149 | | E(DIHE)=643.217 E(IMPR)=102.919 E(VDW )=635.361 E(ELEC)=-14630.640 | | E(HARM)=62.101 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=4.350 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12697.789 grad(E)=3.289 E(BOND)=336.129 E(ANGL)=209.601 | | E(DIHE)=641.029 E(IMPR)=101.893 E(VDW )=617.935 E(ELEC)=-14683.870 | | E(HARM)=73.773 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=4.231 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-12700.567 grad(E)=3.998 E(BOND)=346.219 E(ANGL)=211.188 | | E(DIHE)=640.494 E(IMPR)=101.991 E(VDW )=613.916 E(ELEC)=-14697.198 | | E(HARM)=77.028 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=4.215 | | 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= 0.0006 ----------------------- | Etotal =-12766.290 grad(E)=3.507 E(BOND)=331.067 E(ANGL)=211.556 | | E(DIHE)=638.400 E(IMPR)=106.694 E(VDW )=596.487 E(ELEC)=-14753.479 | | E(HARM)=96.551 E(CDIH)=2.377 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12766.309 grad(E)=3.564 E(BOND)=331.550 E(ANGL)=211.809 | | E(DIHE)=638.367 E(IMPR)=106.798 E(VDW )=596.223 E(ELEC)=-14754.442 | | E(HARM)=96.921 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=4.055 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12821.953 grad(E)=3.220 E(BOND)=311.674 E(ANGL)=216.029 | | E(DIHE)=636.641 E(IMPR)=108.071 E(VDW )=584.400 E(ELEC)=-14800.328 | | E(HARM)=115.193 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=4.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12822.277 grad(E)=3.465 E(BOND)=313.040 E(ANGL)=217.235 | | E(DIHE)=636.508 E(IMPR)=108.251 E(VDW )=583.559 E(ELEC)=-14804.102 | | E(HARM)=116.840 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=4.109 | | 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= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12872.961 grad(E)=3.608 E(BOND)=296.765 E(ANGL)=222.755 | | E(DIHE)=634.829 E(IMPR)=109.450 E(VDW )=576.510 E(ELEC)=-14859.057 | | E(HARM)=139.532 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=4.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12872.997 grad(E)=3.516 E(BOND)=296.221 E(ANGL)=222.364 | | E(DIHE)=634.869 E(IMPR)=109.397 E(VDW )=576.648 E(ELEC)=-14857.635 | | E(HARM)=138.894 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=4.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12923.622 grad(E)=3.566 E(BOND)=287.124 E(ANGL)=226.091 | | E(DIHE)=633.388 E(IMPR)=113.851 E(VDW )=572.029 E(ELEC)=-14929.529 | | E(HARM)=166.559 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=5.107 | | 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= 0.0000 ----------------------- | Etotal =-12923.624 grad(E)=3.543 E(BOND)=286.944 E(ANGL)=225.988 | | E(DIHE)=633.398 E(IMPR)=113.815 E(VDW )=572.049 E(ELEC)=-14929.017 | | E(HARM)=166.347 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=5.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12972.824 grad(E)=3.338 E(BOND)=309.203 E(ANGL)=221.960 | | E(DIHE)=632.068 E(IMPR)=113.140 E(VDW )=567.428 E(ELEC)=-15020.231 | | E(HARM)=195.943 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=5.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12972.850 grad(E)=3.268 E(BOND)=307.934 E(ANGL)=221.824 | | E(DIHE)=632.096 E(IMPR)=113.140 E(VDW )=567.490 E(ELEC)=-15018.192 | | E(HARM)=195.234 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=5.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-13010.111 grad(E)=3.245 E(BOND)=329.498 E(ANGL)=230.962 | | E(DIHE)=630.465 E(IMPR)=113.148 E(VDW )=564.100 E(ELEC)=-15110.336 | | E(HARM)=223.848 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=6.582 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-13010.163 grad(E)=3.144 E(BOND)=327.687 E(ANGL)=230.405 | | E(DIHE)=630.523 E(IMPR)=113.133 E(VDW )=564.173 E(ELEC)=-15107.003 | | E(HARM)=222.757 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=6.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-13044.214 grad(E)=2.846 E(BOND)=331.009 E(ANGL)=235.741 | | E(DIHE)=629.138 E(IMPR)=112.825 E(VDW )=566.813 E(ELEC)=-15177.467 | | E(HARM)=249.377 E(CDIH)=1.212 E(NCS )=0.000 E(NOE )=7.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-13044.234 grad(E)=2.903 E(BOND)=331.699 E(ANGL)=236.008 | | E(DIHE)=629.105 E(IMPR)=112.827 E(VDW )=566.905 E(ELEC)=-15179.222 | | E(HARM)=250.074 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=7.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-13081.719 grad(E)=2.660 E(BOND)=327.305 E(ANGL)=232.612 | | E(DIHE)=627.908 E(IMPR)=110.111 E(VDW )=571.212 E(ELEC)=-15230.900 | | E(HARM)=271.010 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=7.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-13082.567 grad(E)=3.078 E(BOND)=330.509 E(ANGL)=233.214 | | E(DIHE)=627.705 E(IMPR)=109.717 E(VDW )=572.111 E(ELEC)=-15239.944 | | E(HARM)=274.876 E(CDIH)=1.549 E(NCS )=0.000 E(NOE )=7.696 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-13121.283 grad(E)=3.053 E(BOND)=328.392 E(ANGL)=240.135 | | E(DIHE)=625.739 E(IMPR)=106.935 E(VDW )=577.135 E(ELEC)=-15308.629 | | E(HARM)=299.679 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=8.194 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-13121.283 grad(E)=3.064 E(BOND)=328.482 E(ANGL)=240.185 | | E(DIHE)=625.732 E(IMPR)=106.928 E(VDW )=577.156 E(ELEC)=-15308.873 | | E(HARM)=299.773 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=8.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13166.292 grad(E)=2.649 E(BOND)=315.418 E(ANGL)=240.024 | | E(DIHE)=623.724 E(IMPR)=102.558 E(VDW )=584.106 E(ELEC)=-15364.938 | | E(HARM)=322.712 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=8.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-13167.600 grad(E)=3.115 E(BOND)=317.875 E(ANGL)=241.837 | | E(DIHE)=623.323 E(IMPR)=101.791 E(VDW )=585.739 E(ELEC)=-15376.283 | | E(HARM)=327.712 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=8.787 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-13204.426 grad(E)=3.551 E(BOND)=313.880 E(ANGL)=247.637 | | E(DIHE)=621.468 E(IMPR)=96.868 E(VDW )=597.836 E(ELEC)=-15447.472 | | E(HARM)=354.002 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=9.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-13206.101 grad(E)=2.880 E(BOND)=308.938 E(ANGL)=244.928 | | E(DIHE)=621.781 E(IMPR)=97.603 E(VDW )=595.538 E(ELEC)=-15435.150 | | E(HARM)=349.142 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=9.187 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14643 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13555.243 grad(E)=2.855 E(BOND)=308.938 E(ANGL)=244.928 | | E(DIHE)=621.781 E(IMPR)=97.603 E(VDW )=595.538 E(ELEC)=-15435.150 | | E(HARM)=0.000 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=9.187 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13563.785 grad(E)=2.107 E(BOND)=304.986 E(ANGL)=243.722 | | E(DIHE)=621.622 E(IMPR)=97.616 E(VDW )=595.664 E(ELEC)=-15438.314 | | E(HARM)=0.006 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=9.146 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13572.401 grad(E)=2.019 E(BOND)=305.918 E(ANGL)=242.212 | | E(DIHE)=621.243 E(IMPR)=97.664 E(VDW )=595.997 E(ELEC)=-15446.006 | | E(HARM)=0.069 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=9.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13586.412 grad(E)=1.540 E(BOND)=306.305 E(ANGL)=236.085 | | E(DIHE)=620.988 E(IMPR)=98.013 E(VDW )=596.812 E(ELEC)=-15454.721 | | E(HARM)=0.148 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=8.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-13595.714 grad(E)=2.328 E(BOND)=317.932 E(ANGL)=228.321 | | E(DIHE)=620.572 E(IMPR)=98.740 E(VDW )=598.324 E(ELEC)=-15469.664 | | E(HARM)=0.458 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=8.566 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13621.529 grad(E)=2.364 E(BOND)=327.276 E(ANGL)=217.782 | | E(DIHE)=620.065 E(IMPR)=99.575 E(VDW )=601.355 E(ELEC)=-15498.530 | | E(HARM)=1.415 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=8.046 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13621.832 grad(E)=2.635 E(BOND)=330.260 E(ANGL)=217.279 | | E(DIHE)=620.009 E(IMPR)=99.721 E(VDW )=601.752 E(ELEC)=-15502.011 | | E(HARM)=1.581 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=7.990 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13650.535 grad(E)=2.178 E(BOND)=338.131 E(ANGL)=218.142 | | E(DIHE)=618.548 E(IMPR)=101.877 E(VDW )=603.458 E(ELEC)=-15543.564 | | E(HARM)=3.657 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=7.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13650.815 grad(E)=2.398 E(BOND)=340.827 E(ANGL)=219.030 | | E(DIHE)=618.396 E(IMPR)=102.158 E(VDW )=603.685 E(ELEC)=-15548.092 | | E(HARM)=3.953 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=7.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13679.020 grad(E)=2.260 E(BOND)=335.095 E(ANGL)=219.872 | | E(DIHE)=616.968 E(IMPR)=103.510 E(VDW )=606.377 E(ELEC)=-15575.968 | | E(HARM)=6.903 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=7.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13679.970 grad(E)=2.707 E(BOND)=337.695 E(ANGL)=220.998 | | E(DIHE)=616.663 E(IMPR)=103.870 E(VDW )=607.057 E(ELEC)=-15582.109 | | E(HARM)=7.705 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=6.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13712.030 grad(E)=2.495 E(BOND)=320.477 E(ANGL)=222.024 | | E(DIHE)=615.307 E(IMPR)=105.023 E(VDW )=615.683 E(ELEC)=-15611.323 | | E(HARM)=13.114 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=6.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13712.342 grad(E)=2.753 E(BOND)=320.955 E(ANGL)=222.701 | | E(DIHE)=615.167 E(IMPR)=105.179 E(VDW )=616.681 E(ELEC)=-15614.514 | | E(HARM)=13.818 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=6.542 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13746.149 grad(E)=2.566 E(BOND)=307.272 E(ANGL)=228.969 | | E(DIHE)=613.044 E(IMPR)=105.647 E(VDW )=627.849 E(ELEC)=-15658.908 | | E(HARM)=22.394 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=6.061 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-13746.212 grad(E)=2.679 E(BOND)=307.711 E(ANGL)=229.538 | | E(DIHE)=612.953 E(IMPR)=105.678 E(VDW )=628.378 E(ELEC)=-15660.908 | | E(HARM)=22.841 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=6.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13779.403 grad(E)=2.753 E(BOND)=310.425 E(ANGL)=228.491 | | E(DIHE)=611.141 E(IMPR)=104.160 E(VDW )=639.051 E(ELEC)=-15713.332 | | E(HARM)=33.853 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=5.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-13779.457 grad(E)=2.866 E(BOND)=311.497 E(ANGL)=228.720 | | E(DIHE)=611.070 E(IMPR)=104.109 E(VDW )=639.529 E(ELEC)=-15715.551 | | E(HARM)=34.379 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=5.490 | | 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= 0.0006 ----------------------- | Etotal =-13812.518 grad(E)=2.711 E(BOND)=327.462 E(ANGL)=225.301 | | E(DIHE)=609.731 E(IMPR)=103.708 E(VDW )=650.645 E(ELEC)=-15784.769 | | E(HARM)=48.589 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=5.139 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-13812.522 grad(E)=2.682 E(BOND)=327.022 E(ANGL)=225.270 | | E(DIHE)=609.745 E(IMPR)=103.708 E(VDW )=650.514 E(ELEC)=-15784.001 | | E(HARM)=48.415 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=5.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13844.078 grad(E)=2.391 E(BOND)=343.553 E(ANGL)=220.973 | | E(DIHE)=608.494 E(IMPR)=102.273 E(VDW )=660.357 E(ELEC)=-15849.094 | | E(HARM)=62.723 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=5.065 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13844.428 grad(E)=2.640 E(BOND)=347.933 E(ANGL)=221.091 | | E(DIHE)=608.355 E(IMPR)=102.147 E(VDW )=661.582 E(ELEC)=-15856.760 | | E(HARM)=64.559 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=5.065 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13873.681 grad(E)=2.762 E(BOND)=357.463 E(ANGL)=215.833 | | E(DIHE)=606.752 E(IMPR)=101.986 E(VDW )=672.696 E(ELEC)=-15917.410 | | E(HARM)=82.262 E(CDIH)=1.629 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13873.734 grad(E)=2.651 E(BOND)=356.127 E(ANGL)=215.840 | | E(DIHE)=606.815 E(IMPR)=101.976 E(VDW )=672.215 E(ELEC)=-15914.905 | | E(HARM)=81.479 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=5.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13905.492 grad(E)=2.370 E(BOND)=350.819 E(ANGL)=211.283 | | E(DIHE)=605.510 E(IMPR)=101.571 E(VDW )=685.600 E(ELEC)=-15966.455 | | E(HARM)=99.937 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=5.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-13905.740 grad(E)=2.575 E(BOND)=352.214 E(ANGL)=211.469 | | E(DIHE)=605.390 E(IMPR)=101.577 E(VDW )=686.952 E(ELEC)=-15971.465 | | E(HARM)=101.859 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=5.193 | | 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 469584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13930.458 grad(E)=2.967 E(BOND)=338.339 E(ANGL)=213.672 | | E(DIHE)=603.724 E(IMPR)=102.543 E(VDW )=699.984 E(ELEC)=-16018.611 | | E(HARM)=123.198 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=5.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-13931.310 grad(E)=2.487 E(BOND)=336.981 E(ANGL)=212.505 | | E(DIHE)=603.969 E(IMPR)=102.336 E(VDW )=697.888 E(ELEC)=-16011.265 | | E(HARM)=119.703 E(CDIH)=1.232 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13956.884 grad(E)=2.257 E(BOND)=323.791 E(ANGL)=214.707 | | E(DIHE)=602.355 E(IMPR)=101.858 E(VDW )=705.212 E(ELEC)=-16048.948 | | E(HARM)=137.248 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=5.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13956.999 grad(E)=2.411 E(BOND)=324.131 E(ANGL)=215.171 | | E(DIHE)=602.244 E(IMPR)=101.842 E(VDW )=705.772 E(ELEC)=-16051.683 | | E(HARM)=138.583 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=5.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13983.637 grad(E)=2.185 E(BOND)=322.634 E(ANGL)=218.259 | | E(DIHE)=601.098 E(IMPR)=100.624 E(VDW )=713.140 E(ELEC)=-16103.601 | | E(HARM)=157.336 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=5.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-13983.887 grad(E)=2.403 E(BOND)=324.397 E(ANGL)=219.025 | | E(DIHE)=600.982 E(IMPR)=100.525 E(VDW )=713.988 E(ELEC)=-16109.196 | | E(HARM)=159.464 E(CDIH)=1.112 E(NCS )=0.000 E(NOE )=5.816 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-14011.800 grad(E)=2.591 E(BOND)=333.588 E(ANGL)=220.638 | | E(DIHE)=599.235 E(IMPR)=99.138 E(VDW )=723.232 E(ELEC)=-16177.559 | | E(HARM)=181.586 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=6.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14011.844 grad(E)=2.695 E(BOND)=334.765 E(ANGL)=220.893 | | E(DIHE)=599.166 E(IMPR)=99.099 E(VDW )=723.643 E(ELEC)=-16180.404 | | E(HARM)=182.556 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=6.328 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-14040.402 grad(E)=2.302 E(BOND)=344.981 E(ANGL)=222.780 | | E(DIHE)=597.429 E(IMPR)=97.797 E(VDW )=735.533 E(ELEC)=-16254.710 | | E(HARM)=207.154 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=6.838 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14040.410 grad(E)=2.340 E(BOND)=345.512 E(ANGL)=222.896 | | E(DIHE)=597.400 E(IMPR)=97.784 E(VDW )=735.753 E(ELEC)=-16256.006 | | E(HARM)=207.605 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=6.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-14060.140 grad(E)=2.370 E(BOND)=353.845 E(ANGL)=226.120 | | E(DIHE)=596.232 E(IMPR)=97.992 E(VDW )=744.492 E(ELEC)=-16313.669 | | E(HARM)=226.480 E(CDIH)=1.431 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14060.268 grad(E)=2.190 E(BOND)=351.978 E(ANGL)=225.654 | | E(DIHE)=596.316 E(IMPR)=97.958 E(VDW )=743.806 E(ELEC)=-16309.358 | | E(HARM)=225.017 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=6.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14081.900 grad(E)=1.869 E(BOND)=352.406 E(ANGL)=230.788 | | E(DIHE)=594.654 E(IMPR)=98.198 E(VDW )=747.226 E(ELEC)=-16353.002 | | E(HARM)=240.027 E(CDIH)=1.051 E(NCS )=0.000 E(NOE )=6.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-14083.373 grad(E)=2.370 E(BOND)=356.890 E(ANGL)=233.381 | | E(DIHE)=594.110 E(IMPR)=98.351 E(VDW )=748.541 E(ELEC)=-16367.701 | | E(HARM)=245.312 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=6.713 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14106.918 grad(E)=2.205 E(BOND)=353.011 E(ANGL)=239.687 | | E(DIHE)=591.977 E(IMPR)=100.357 E(VDW )=750.555 E(ELEC)=-16416.181 | | E(HARM)=266.034 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=6.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4881 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4881 atoms have been selected out of 4881 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1917 atoms have been selected out of 4881 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.72024 -4.69517 -22.82733 velocity [A/ps] : 0.00927 -0.01567 -0.00764 ang. mom. [amu A/ps] : 26035.32583 45510.00135 158466.20959 kin. ener. [Kcal/mol] : 0.11367 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.72024 -4.69517 -22.82733 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)=-12946.335 E(kin)=1426.617 temperature=98.055 | | Etotal =-14372.952 grad(E)=2.264 E(BOND)=353.011 E(ANGL)=239.687 | | E(DIHE)=591.977 E(IMPR)=100.357 E(VDW )=750.555 E(ELEC)=-16416.181 | | E(HARM)=0.000 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=6.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11590.686 E(kin)=1298.166 temperature=89.226 | | Etotal =-12888.852 grad(E)=16.137 E(BOND)=776.409 E(ANGL)=555.620 | | E(DIHE)=594.786 E(IMPR)=124.284 E(VDW )=716.477 E(ELEC)=-16139.181 | | E(HARM)=469.390 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=11.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12107.151 E(kin)=1236.409 temperature=84.981 | | Etotal =-13343.561 grad(E)=13.273 E(BOND)=615.687 E(ANGL)=461.555 | | E(DIHE)=592.273 E(IMPR)=114.707 E(VDW )=767.367 E(ELEC)=-16265.657 | | E(HARM)=358.912 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=9.014 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=425.450 E(kin)=141.448 temperature=9.722 | | Etotal =347.702 grad(E)=2.303 E(BOND)=77.023 E(ANGL)=73.625 | | E(DIHE)=0.873 E(IMPR)=7.366 E(VDW )=25.148 E(ELEC)=87.561 | | E(HARM)=161.531 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=1.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11736.669 E(kin)=1453.033 temperature=99.870 | | Etotal =-13189.702 grad(E)=15.583 E(BOND)=608.275 E(ANGL)=546.689 | | E(DIHE)=594.282 E(IMPR)=128.845 E(VDW )=795.762 E(ELEC)=-16328.081 | | E(HARM)=452.366 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=8.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11631.219 E(kin)=1484.920 temperature=102.062 | | Etotal =-13116.140 grad(E)=14.574 E(BOND)=652.233 E(ANGL)=518.831 | | E(DIHE)=595.338 E(IMPR)=127.050 E(VDW )=759.160 E(ELEC)=-16263.628 | | E(HARM)=481.377 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=10.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.292 E(kin)=99.055 temperature=6.808 | | Etotal =112.730 grad(E)=1.525 E(BOND)=65.434 E(ANGL)=50.411 | | E(DIHE)=0.573 E(IMPR)=3.693 E(VDW )=19.705 E(ELEC)=68.516 | | E(HARM)=24.374 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=1.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11869.185 E(kin)=1360.665 temperature=93.522 | | Etotal =-13229.850 grad(E)=13.924 E(BOND)=633.960 E(ANGL)=490.193 | | E(DIHE)=593.805 E(IMPR)=120.878 E(VDW )=763.263 E(ELEC)=-16264.643 | | E(HARM)=420.144 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=9.581 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=385.288 E(kin)=174.210 temperature=11.974 | | Etotal =282.369 grad(E)=2.059 E(BOND)=73.763 E(ANGL)=69.290 | | E(DIHE)=1.701 E(IMPR)=8.487 E(VDW )=22.961 E(ELEC)=78.624 | | E(HARM)=130.739 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=1.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11731.117 E(kin)=1511.088 temperature=103.860 | | Etotal =-13242.204 grad(E)=13.514 E(BOND)=626.396 E(ANGL)=465.814 | | E(DIHE)=598.612 E(IMPR)=122.941 E(VDW )=743.523 E(ELEC)=-16251.307 | | E(HARM)=438.367 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=10.311 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11723.852 E(kin)=1455.524 temperature=100.041 | | Etotal =-13179.376 grad(E)=14.278 E(BOND)=648.268 E(ANGL)=502.264 | | E(DIHE)=596.183 E(IMPR)=122.429 E(VDW )=801.994 E(ELEC)=-16311.800 | | E(HARM)=448.760 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=9.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.938 E(kin)=81.059 temperature=5.571 | | Etotal =78.328 grad(E)=1.257 E(BOND)=54.778 E(ANGL)=35.792 | | E(DIHE)=1.950 E(IMPR)=2.827 E(VDW )=25.672 E(ELEC)=25.037 | | E(HARM)=6.858 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=0.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11820.741 E(kin)=1392.285 temperature=95.695 | | Etotal =-13213.025 grad(E)=14.042 E(BOND)=638.729 E(ANGL)=494.217 | | E(DIHE)=594.598 E(IMPR)=121.395 E(VDW )=776.174 E(ELEC)=-16280.362 | | E(HARM)=429.683 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=9.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=322.092 E(kin)=156.277 temperature=10.741 | | Etotal =236.149 grad(E)=1.839 E(BOND)=68.360 E(ANGL)=60.499 | | E(DIHE)=2.110 E(IMPR)=7.157 E(VDW )=30.075 E(ELEC)=69.457 | | E(HARM)=107.670 E(CDIH)=0.907 E(NCS )=0.000 E(NOE )=1.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11774.608 E(kin)=1404.900 temperature=96.562 | | Etotal =-13179.509 grad(E)=14.629 E(BOND)=664.698 E(ANGL)=496.137 | | E(DIHE)=596.999 E(IMPR)=113.052 E(VDW )=777.758 E(ELEC)=-16269.088 | | E(HARM)=429.379 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=9.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11753.381 E(kin)=1461.331 temperature=100.441 | | Etotal =-13214.712 grad(E)=14.244 E(BOND)=633.519 E(ANGL)=486.934 | | E(DIHE)=598.254 E(IMPR)=120.002 E(VDW )=762.847 E(ELEC)=-16263.331 | | E(HARM)=435.777 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=8.650 | | 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)=11.452 E(kin)=55.596 temperature=3.821 | | Etotal =52.956 grad(E)=0.729 E(BOND)=41.427 E(ANGL)=22.416 | | E(DIHE)=2.220 E(IMPR)=3.183 E(VDW )=19.335 E(ELEC)=18.590 | | E(HARM)=3.043 E(CDIH)=0.515 E(NCS )=0.000 E(NOE )=1.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11803.901 E(kin)=1409.546 temperature=96.881 | | Etotal =-13213.447 grad(E)=14.092 E(BOND)=637.427 E(ANGL)=492.396 | | E(DIHE)=595.512 E(IMPR)=121.047 E(VDW )=772.842 E(ELEC)=-16276.104 | | E(HARM)=431.206 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=9.368 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=280.519 E(kin)=141.363 temperature=9.716 | | Etotal =206.219 grad(E)=1.636 E(BOND)=62.761 E(ANGL)=53.672 | | E(DIHE)=2.661 E(IMPR)=6.428 E(VDW )=28.375 E(ELEC)=61.310 | | E(HARM)=93.294 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=1.276 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.71900 -4.69648 -22.82332 velocity [A/ps] : -0.01564 -0.00816 0.01440 ang. mom. [amu A/ps] : 55546.12806 84374.02985 -13320.57263 kin. ener. [Kcal/mol] : 0.15124 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: 4881 atoms have been selected out of 4881 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4881 atoms have been selected out of 4881 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1917 atoms have been selected out of 4881 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.71900 -4.69648 -22.82332 velocity [A/ps] : 0.02859 0.02030 0.01139 ang. mom. [amu A/ps] : 169961.15229 35378.06188 -71297.24271 kin. ener. [Kcal/mol] : 0.39647 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.71900 -4.69648 -22.82332 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)=-10679.235 E(kin)=2929.653 temperature=201.361 | | Etotal =-13608.887 grad(E)=14.323 E(BOND)=664.698 E(ANGL)=496.137 | | E(DIHE)=596.999 E(IMPR)=113.052 E(VDW )=777.758 E(ELEC)=-16269.088 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=9.159 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8807.263 E(kin)=2730.984 temperature=187.707 | | Etotal =-11538.247 grad(E)=23.408 E(BOND)=1226.442 E(ANGL)=875.876 | | E(DIHE)=591.999 E(IMPR)=135.184 E(VDW )=718.060 E(ELEC)=-15951.025 | | E(HARM)=850.109 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=10.946 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9530.998 E(kin)=2603.736 temperature=178.961 | | Etotal =-12134.734 grad(E)=21.360 E(BOND)=1051.480 E(ANGL)=772.042 | | E(DIHE)=596.711 E(IMPR)=128.222 E(VDW )=808.266 E(ELEC)=-16183.441 | | E(HARM)=674.857 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=13.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=608.903 E(kin)=185.648 temperature=12.760 | | Etotal =506.342 grad(E)=1.863 E(BOND)=106.572 E(ANGL)=87.583 | | E(DIHE)=2.816 E(IMPR)=9.111 E(VDW )=54.779 E(ELEC)=123.745 | | E(HARM)=285.567 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=2.561 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8823.716 E(kin)=2914.256 temperature=200.303 | | Etotal =-11737.972 grad(E)=23.854 E(BOND)=1149.377 E(ANGL)=922.233 | | E(DIHE)=586.374 E(IMPR)=133.623 E(VDW )=863.373 E(ELEC)=-16182.006 | | E(HARM)=771.831 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=12.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8776.499 E(kin)=2919.123 temperature=200.638 | | Etotal =-11695.622 grad(E)=22.892 E(BOND)=1148.263 E(ANGL)=862.270 | | E(DIHE)=588.852 E(IMPR)=139.642 E(VDW )=794.515 E(ELEC)=-16061.316 | | E(HARM)=815.218 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=12.319 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.693 E(kin)=99.282 temperature=6.824 | | Etotal =99.535 grad(E)=1.049 E(BOND)=69.621 E(ANGL)=58.785 | | E(DIHE)=1.596 E(IMPR)=5.293 E(VDW )=47.483 E(ELEC)=71.820 | | E(HARM)=25.338 E(CDIH)=1.240 E(NCS )=0.000 E(NOE )=1.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9153.748 E(kin)=2761.430 temperature=189.799 | | Etotal =-11915.178 grad(E)=22.126 E(BOND)=1099.871 E(ANGL)=817.156 | | E(DIHE)=592.782 E(IMPR)=133.932 E(VDW )=801.391 E(ELEC)=-16122.378 | | E(HARM)=745.038 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=12.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=572.619 E(kin)=216.860 temperature=14.905 | | Etotal =425.852 grad(E)=1.695 E(BOND)=102.196 E(ANGL)=87.169 | | E(DIHE)=4.547 E(IMPR)=9.387 E(VDW )=51.720 E(ELEC)=118.170 | | E(HARM)=214.524 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=2.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8805.765 E(kin)=2921.760 temperature=200.819 | | Etotal =-11727.525 grad(E)=22.763 E(BOND)=1159.665 E(ANGL)=821.781 | | E(DIHE)=594.777 E(IMPR)=129.274 E(VDW )=770.036 E(ELEC)=-16027.674 | | E(HARM)=807.045 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=14.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8849.337 E(kin)=2906.451 temperature=199.767 | | Etotal =-11755.789 grad(E)=22.691 E(BOND)=1137.894 E(ANGL)=830.003 | | E(DIHE)=589.816 E(IMPR)=130.474 E(VDW )=802.221 E(ELEC)=-16041.068 | | E(HARM)=776.836 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=12.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.014 E(kin)=83.516 temperature=5.740 | | Etotal =85.574 grad(E)=0.870 E(BOND)=65.401 E(ANGL)=43.414 | | E(DIHE)=2.772 E(IMPR)=4.832 E(VDW )=30.108 E(ELEC)=48.403 | | E(HARM)=32.997 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=2.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9052.278 E(kin)=2809.770 temperature=193.122 | | Etotal =-11862.048 grad(E)=22.314 E(BOND)=1112.545 E(ANGL)=821.438 | | E(DIHE)=591.793 E(IMPR)=132.779 E(VDW )=801.667 E(ELEC)=-16095.275 | | E(HARM)=755.637 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=12.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=489.299 E(kin)=195.833 temperature=13.460 | | Etotal =359.147 grad(E)=1.496 E(BOND)=93.326 E(ANGL)=75.700 | | E(DIHE)=4.278 E(IMPR)=8.318 E(VDW )=45.669 E(ELEC)=107.516 | | E(HARM)=176.827 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=2.127 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8934.047 E(kin)=2989.953 temperature=205.506 | | Etotal =-11924.000 grad(E)=21.692 E(BOND)=1060.203 E(ANGL)=775.378 | | E(DIHE)=594.962 E(IMPR)=116.471 E(VDW )=825.464 E(ELEC)=-16046.502 | | E(HARM)=733.397 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=13.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8862.157 E(kin)=2932.628 temperature=201.566 | | Etotal =-11794.785 grad(E)=22.656 E(BOND)=1131.933 E(ANGL)=825.901 | | E(DIHE)=597.671 E(IMPR)=124.645 E(VDW )=801.371 E(ELEC)=-16050.224 | | E(HARM)=756.489 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=13.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.732 E(kin)=60.448 temperature=4.155 | | Etotal =69.358 grad(E)=0.638 E(BOND)=57.441 E(ANGL)=32.128 | | E(DIHE)=1.928 E(IMPR)=3.926 E(VDW )=32.428 E(ELEC)=55.946 | | E(HARM)=19.368 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=2.243 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9004.748 E(kin)=2840.485 temperature=195.233 | | Etotal =-11845.232 grad(E)=22.400 E(BOND)=1117.392 E(ANGL)=822.554 | | E(DIHE)=593.263 E(IMPR)=130.746 E(VDW )=801.593 E(ELEC)=-16084.012 | | E(HARM)=755.850 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=12.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=431.978 E(kin)=180.296 temperature=12.392 | | Etotal =314.310 grad(E)=1.342 E(BOND)=86.184 E(ANGL)=67.526 | | E(DIHE)=4.597 E(IMPR)=8.255 E(VDW )=42.745 E(ELEC)=99.160 | | E(HARM)=153.443 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=2.213 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.71567 -4.69698 -22.81594 velocity [A/ps] : 0.03010 0.07666 0.01604 ang. mom. [amu A/ps] :-133760.07108 -38495.51126 -3096.92802 kin. ener. [Kcal/mol] : 2.05294 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: 4881 atoms have been selected out of 4881 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4881 atoms have been selected out of 4881 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1917 atoms have been selected out of 4881 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.71567 -4.69698 -22.81594 velocity [A/ps] : -0.02678 0.02013 -0.03238 ang. mom. [amu A/ps] : -28042.85260 -64249.35506 126467.12748 kin. ener. [Kcal/mol] : 0.63305 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.71567 -4.69698 -22.81594 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)=-8122.090 E(kin)=4535.307 temperature=311.722 | | Etotal =-12657.397 grad(E)=21.252 E(BOND)=1060.203 E(ANGL)=775.378 | | E(DIHE)=594.962 E(IMPR)=116.471 E(VDW )=825.464 E(ELEC)=-16046.502 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=13.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5837.336 E(kin)=4174.970 temperature=286.955 | | Etotal =-10012.306 grad(E)=29.545 E(BOND)=1773.429 E(ANGL)=1210.660 | | E(DIHE)=594.772 E(IMPR)=145.779 E(VDW )=728.172 E(ELEC)=-15649.655 | | E(HARM)=1159.986 E(CDIH)=9.644 E(NCS )=0.000 E(NOE )=14.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6790.852 E(kin)=3987.600 temperature=274.077 | | Etotal =-10778.453 grad(E)=27.202 E(BOND)=1518.530 E(ANGL)=1093.965 | | E(DIHE)=596.646 E(IMPR)=134.672 E(VDW )=836.750 E(ELEC)=-15903.709 | | E(HARM)=926.955 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=12.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=762.136 E(kin)=206.652 temperature=14.204 | | Etotal =667.730 grad(E)=1.712 E(BOND)=127.658 E(ANGL)=103.813 | | E(DIHE)=2.727 E(IMPR)=8.634 E(VDW )=73.258 E(ELEC)=171.066 | | E(HARM)=394.029 E(CDIH)=1.636 E(NCS )=0.000 E(NOE )=0.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5857.595 E(kin)=4390.933 temperature=301.799 | | Etotal =-10248.528 grad(E)=29.474 E(BOND)=1647.302 E(ANGL)=1232.760 | | E(DIHE)=595.457 E(IMPR)=141.729 E(VDW )=894.526 E(ELEC)=-15901.718 | | E(HARM)=1125.662 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=12.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5804.948 E(kin)=4374.459 temperature=300.666 | | Etotal =-10179.407 grad(E)=28.861 E(BOND)=1656.193 E(ANGL)=1188.661 | | E(DIHE)=595.322 E(IMPR)=149.144 E(VDW )=785.576 E(ELEC)=-15703.454 | | E(HARM)=1129.920 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=13.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.148 E(kin)=92.866 temperature=6.383 | | Etotal =94.798 grad(E)=0.715 E(BOND)=87.129 E(ANGL)=54.664 | | E(DIHE)=3.929 E(IMPR)=4.667 E(VDW )=54.018 E(ELEC)=116.605 | | E(HARM)=24.675 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=3.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6297.900 E(kin)=4181.030 temperature=287.371 | | Etotal =-10478.930 grad(E)=28.031 E(BOND)=1587.362 E(ANGL)=1141.313 | | E(DIHE)=595.984 E(IMPR)=141.908 E(VDW )=811.163 E(ELEC)=-15803.581 | | E(HARM)=1028.438 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=13.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=730.561 E(kin)=251.156 temperature=17.263 | | Etotal =563.151 grad(E)=1.552 E(BOND)=129.158 E(ANGL)=95.522 | | E(DIHE)=3.446 E(IMPR)=10.026 E(VDW )=69.261 E(ELEC)=177.357 | | E(HARM)=297.040 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=2.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5921.236 E(kin)=4376.619 temperature=300.815 | | Etotal =-10297.855 grad(E)=28.271 E(BOND)=1612.023 E(ANGL)=1160.392 | | E(DIHE)=605.862 E(IMPR)=149.386 E(VDW )=786.446 E(ELEC)=-15761.932 | | E(HARM)=1130.345 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=14.115 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5920.563 E(kin)=4373.105 temperature=300.573 | | Etotal =-10293.667 grad(E)=28.665 E(BOND)=1636.786 E(ANGL)=1168.126 | | E(DIHE)=601.267 E(IMPR)=141.314 E(VDW )=842.014 E(ELEC)=-15791.766 | | E(HARM)=1087.347 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=15.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.870 E(kin)=78.432 temperature=5.391 | | Etotal =75.966 grad(E)=0.625 E(BOND)=72.055 E(ANGL)=43.593 | | E(DIHE)=5.377 E(IMPR)=3.906 E(VDW )=36.575 E(ELEC)=49.021 | | E(HARM)=30.298 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=4.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6172.121 E(kin)=4245.055 temperature=291.772 | | Etotal =-10417.176 grad(E)=28.243 E(BOND)=1603.836 E(ANGL)=1150.251 | | E(DIHE)=597.745 E(IMPR)=141.710 E(VDW )=821.447 E(ELEC)=-15799.643 | | E(HARM)=1048.074 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=13.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=622.623 E(kin)=228.696 temperature=15.719 | | Etotal =470.082 grad(E)=1.351 E(BOND)=115.735 E(ANGL)=82.923 | | E(DIHE)=4.874 E(IMPR)=8.496 E(VDW )=62.092 E(ELEC)=147.656 | | E(HARM)=244.743 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=3.264 | | 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 471164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6033.464 E(kin)=4502.945 temperature=309.497 | | Etotal =-10536.409 grad(E)=27.566 E(BOND)=1533.435 E(ANGL)=1091.556 | | E(DIHE)=608.210 E(IMPR)=142.165 E(VDW )=834.669 E(ELEC)=-15745.587 | | E(HARM)=977.147 E(CDIH)=10.450 E(NCS )=0.000 E(NOE )=11.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5939.084 E(kin)=4386.861 temperature=301.519 | | Etotal =-10325.945 grad(E)=28.660 E(BOND)=1630.154 E(ANGL)=1159.565 | | E(DIHE)=609.614 E(IMPR)=145.986 E(VDW )=817.174 E(ELEC)=-15802.259 | | E(HARM)=1091.399 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=16.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.322 E(kin)=69.433 temperature=4.772 | | Etotal =86.903 grad(E)=0.615 E(BOND)=75.951 E(ANGL)=34.672 | | E(DIHE)=2.012 E(IMPR)=3.892 E(VDW )=12.952 E(ELEC)=51.333 | | E(HARM)=48.967 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=3.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6113.862 E(kin)=4280.506 temperature=294.209 | | Etotal =-10394.368 grad(E)=28.347 E(BOND)=1610.416 E(ANGL)=1152.579 | | E(DIHE)=600.712 E(IMPR)=142.779 E(VDW )=820.378 E(ELEC)=-15800.297 | | E(HARM)=1058.905 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=14.555 | | 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 200 steps ----------------------- | E(kin)+E(total)=548.869 E(kin)=210.243 temperature=14.450 | | Etotal =411.316 grad(E)=1.223 E(BOND)=107.787 E(ANGL)=73.986 | | E(DIHE)=6.726 E(IMPR)=7.832 E(VDW )=54.194 E(ELEC)=130.430 | | E(HARM)=214.186 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=3.674 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.71167 -4.69250 -22.81111 velocity [A/ps] : -0.00372 0.01290 -0.01518 ang. mom. [amu A/ps] :-123619.77854 124273.80584 227621.60124 kin. ener. [Kcal/mol] : 0.11976 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: 4881 atoms have been selected out of 4881 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4881 atoms have been selected out of 4881 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1917 atoms have been selected out of 4881 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.71167 -4.69250 -22.81111 velocity [A/ps] : 0.05657 -0.01122 0.02855 ang. mom. [amu A/ps] :-302568.08998 -77873.02816 -6803.94844 kin. ener. [Kcal/mol] : 1.20755 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.71167 -4.69250 -22.81111 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)=-5761.553 E(kin)=5752.002 temperature=395.348 | | Etotal =-11513.556 grad(E)=27.178 E(BOND)=1533.435 E(ANGL)=1091.556 | | E(DIHE)=608.210 E(IMPR)=142.165 E(VDW )=834.669 E(ELEC)=-15745.587 | | E(HARM)=0.000 E(CDIH)=10.450 E(NCS )=0.000 E(NOE )=11.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2809.356 E(kin)=5680.491 temperature=390.433 | | Etotal =-8489.847 grad(E)=33.926 E(BOND)=2175.345 E(ANGL)=1572.508 | | E(DIHE)=618.314 E(IMPR)=170.453 E(VDW )=659.945 E(ELEC)=-15353.203 | | E(HARM)=1637.163 E(CDIH)=13.701 E(NCS )=0.000 E(NOE )=15.927 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4060.902 E(kin)=5335.988 temperature=366.754 | | Etotal =-9396.890 grad(E)=32.186 E(BOND)=1957.113 E(ANGL)=1425.336 | | E(DIHE)=615.604 E(IMPR)=153.918 E(VDW )=788.220 E(ELEC)=-15576.839 | | E(HARM)=1213.773 E(CDIH)=8.030 E(NCS )=0.000 E(NOE )=17.955 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=976.873 E(kin)=227.166 temperature=15.614 | | Etotal =860.660 grad(E)=1.633 E(BOND)=148.032 E(ANGL)=126.246 | | E(DIHE)=3.237 E(IMPR)=11.181 E(VDW )=102.312 E(ELEC)=176.260 | | E(HARM)=536.191 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=2.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2910.117 E(kin)=5792.542 temperature=398.134 | | Etotal =-8702.659 grad(E)=34.609 E(BOND)=2167.334 E(ANGL)=1574.748 | | E(DIHE)=607.516 E(IMPR)=161.456 E(VDW )=852.531 E(ELEC)=-15484.571 | | E(HARM)=1400.947 E(CDIH)=6.943 E(NCS )=0.000 E(NOE )=10.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2830.709 E(kin)=5841.129 temperature=401.474 | | Etotal =-8671.838 grad(E)=33.999 E(BOND)=2142.932 E(ANGL)=1565.272 | | E(DIHE)=618.588 E(IMPR)=168.454 E(VDW )=782.084 E(ELEC)=-15422.828 | | E(HARM)=1449.738 E(CDIH)=9.306 E(NCS )=0.000 E(NOE )=14.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.162 E(kin)=79.400 temperature=5.457 | | Etotal =96.272 grad(E)=0.693 E(BOND)=59.624 E(ANGL)=57.987 | | E(DIHE)=6.410 E(IMPR)=5.433 E(VDW )=55.113 E(ELEC)=35.280 | | E(HARM)=70.272 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=1.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3445.805 E(kin)=5588.558 temperature=384.114 | | Etotal =-9034.364 grad(E)=33.092 E(BOND)=2050.023 E(ANGL)=1495.304 | | E(DIHE)=617.096 E(IMPR)=161.186 E(VDW )=785.152 E(ELEC)=-15499.833 | | E(HARM)=1331.756 E(CDIH)=8.668 E(NCS )=0.000 E(NOE )=16.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=925.604 E(kin)=304.543 temperature=20.932 | | Etotal =711.637 grad(E)=1.548 E(BOND)=146.173 E(ANGL)=120.606 | | E(DIHE)=5.292 E(IMPR)=11.406 E(VDW )=82.231 E(ELEC)=148.613 | | E(HARM)=400.174 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=2.559 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2978.328 E(kin)=5844.806 temperature=401.726 | | Etotal =-8823.134 grad(E)=33.722 E(BOND)=2117.763 E(ANGL)=1529.175 | | E(DIHE)=609.081 E(IMPR)=169.995 E(VDW )=750.551 E(ELEC)=-15389.366 | | E(HARM)=1366.649 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=16.857 | | 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)=-2949.706 E(kin)=5831.073 temperature=400.783 | | Etotal =-8780.779 grad(E)=33.746 E(BOND)=2114.213 E(ANGL)=1528.155 | | E(DIHE)=611.512 E(IMPR)=156.777 E(VDW )=801.983 E(ELEC)=-15421.752 | | E(HARM)=1405.124 E(CDIH)=8.515 E(NCS )=0.000 E(NOE )=14.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.807 E(kin)=71.425 temperature=4.909 | | Etotal =72.054 grad(E)=0.659 E(BOND)=57.232 E(ANGL)=44.903 | | E(DIHE)=3.655 E(IMPR)=6.044 E(VDW )=41.802 E(ELEC)=55.621 | | E(HARM)=29.704 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=1.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3280.439 E(kin)=5669.397 temperature=389.670 | | Etotal =-8949.835 grad(E)=33.310 E(BOND)=2071.420 E(ANGL)=1506.254 | | E(DIHE)=615.234 E(IMPR)=159.716 E(VDW )=790.762 E(ELEC)=-15473.806 | | E(HARM)=1356.212 E(CDIH)=8.617 E(NCS )=0.000 E(NOE )=15.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=791.162 E(kin)=276.769 temperature=19.023 | | Etotal =594.675 grad(E)=1.355 E(BOND)=127.482 E(ANGL)=103.001 | | E(DIHE)=5.482 E(IMPR)=10.160 E(VDW )=71.787 E(ELEC)=130.805 | | E(HARM)=329.014 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=2.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3035.882 E(kin)=5913.444 temperature=406.444 | | Etotal =-8949.326 grad(E)=32.977 E(BOND)=2030.492 E(ANGL)=1527.032 | | E(DIHE)=614.525 E(IMPR)=150.647 E(VDW )=817.579 E(ELEC)=-15471.082 | | E(HARM)=1344.682 E(CDIH)=12.796 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)=-3018.484 E(kin)=5830.673 temperature=400.755 | | Etotal =-8849.156 grad(E)=33.646 E(BOND)=2103.502 E(ANGL)=1535.915 | | E(DIHE)=609.998 E(IMPR)=163.540 E(VDW )=790.545 E(ELEC)=-15467.849 | | E(HARM)=1387.623 E(CDIH)=7.898 E(NCS )=0.000 E(NOE )=19.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.647 E(kin)=58.235 temperature=4.003 | | Etotal =58.666 grad(E)=0.432 E(BOND)=58.839 E(ANGL)=47.159 | | E(DIHE)=3.732 E(IMPR)=5.481 E(VDW )=21.948 E(ELEC)=48.352 | | E(HARM)=32.031 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=3.862 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3214.950 E(kin)=5709.716 temperature=392.441 | | Etotal =-8924.666 grad(E)=33.394 E(BOND)=2079.440 E(ANGL)=1513.670 | | E(DIHE)=613.925 E(IMPR)=160.672 E(VDW )=790.708 E(ELEC)=-15472.317 | | E(HARM)=1364.065 E(CDIH)=8.437 E(NCS )=0.000 E(NOE )=16.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=694.584 E(kin)=251.347 temperature=17.276 | | Etotal =517.677 grad(E)=1.202 E(BOND)=115.097 E(ANGL)=93.155 | | E(DIHE)=5.583 E(IMPR)=9.363 E(VDW )=63.131 E(ELEC)=115.860 | | E(HARM)=285.708 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=3.345 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.71088 -4.69388 -22.81416 velocity [A/ps] : -0.03205 0.02100 0.01634 ang. mom. [amu A/ps] : 221617.16656 37861.49126 4866.49779 kin. ener. [Kcal/mol] : 0.50605 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: 4881 atoms have been selected out of 4881 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4881 atoms have been selected out of 4881 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1917 atoms have been selected out of 4881 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.71088 -4.69388 -22.81416 velocity [A/ps] : -0.00952 -0.01211 0.01079 ang. mom. [amu A/ps] : -52097.10277 -59273.24879 -91713.76715 kin. ener. [Kcal/mol] : 0.10316 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.71088 -4.69388 -22.81416 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)=-2995.175 E(kin)=7298.833 temperature=501.665 | | Etotal =-10294.008 grad(E)=32.475 E(BOND)=2030.492 E(ANGL)=1527.032 | | E(DIHE)=614.525 E(IMPR)=150.647 E(VDW )=817.579 E(ELEC)=-15471.082 | | E(HARM)=0.000 E(CDIH)=12.796 E(NCS )=0.000 E(NOE )=24.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=191.605 E(kin)=7130.902 temperature=490.123 | | Etotal =-6939.297 grad(E)=38.584 E(BOND)=2628.603 E(ANGL)=1911.391 | | E(DIHE)=613.347 E(IMPR)=174.509 E(VDW )=642.409 E(ELEC)=-14832.731 | | E(HARM)=1890.934 E(CDIH)=19.066 E(NCS )=0.000 E(NOE )=13.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1210.022 E(kin)=6750.372 temperature=463.968 | | Etotal =-7960.394 grad(E)=36.628 E(BOND)=2439.733 E(ANGL)=1784.709 | | E(DIHE)=615.737 E(IMPR)=162.977 E(VDW )=794.178 E(ELEC)=-15218.073 | | E(HARM)=1430.762 E(CDIH)=10.354 E(NCS )=0.000 E(NOE )=19.228 | | 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)=1092.845 E(kin)=263.411 temperature=18.105 | | Etotal =996.842 grad(E)=1.595 E(BOND)=170.987 E(ANGL)=122.029 | | E(DIHE)=2.752 E(IMPR)=7.465 E(VDW )=112.909 E(ELEC)=233.564 | | E(HARM)=626.549 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=4.811 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=85.776 E(kin)=7108.124 temperature=488.557 | | Etotal =-7022.348 grad(E)=39.005 E(BOND)=2768.035 E(ANGL)=1994.504 | | E(DIHE)=610.301 E(IMPR)=187.621 E(VDW )=781.613 E(ELEC)=-15136.497 | | E(HARM)=1736.386 E(CDIH)=6.875 E(NCS )=0.000 E(NOE )=28.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=147.905 E(kin)=7292.846 temperature=501.253 | | Etotal =-7144.941 grad(E)=38.347 E(BOND)=2642.151 E(ANGL)=1907.876 | | E(DIHE)=618.997 E(IMPR)=182.297 E(VDW )=712.343 E(ELEC)=-14993.724 | | E(HARM)=1755.165 E(CDIH)=9.299 E(NCS )=0.000 E(NOE )=20.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.876 E(kin)=78.324 temperature=5.383 | | Etotal =98.648 grad(E)=0.513 E(BOND)=78.342 E(ANGL)=49.613 | | E(DIHE)=5.306 E(IMPR)=3.404 E(VDW )=55.871 E(ELEC)=78.693 | | E(HARM)=49.556 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=5.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-531.059 E(kin)=7021.609 temperature=482.611 | | Etotal =-7552.668 grad(E)=37.488 E(BOND)=2540.942 E(ANGL)=1846.293 | | E(DIHE)=617.367 E(IMPR)=172.637 E(VDW )=753.261 E(ELEC)=-15105.899 | | E(HARM)=1592.963 E(CDIH)=9.826 E(NCS )=0.000 E(NOE )=19.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1029.781 E(kin)=333.661 temperature=22.933 | | Etotal =817.284 grad(E)=1.464 E(BOND)=167.124 E(ANGL)=111.664 | | E(DIHE)=4.530 E(IMPR)=11.268 E(VDW )=98.027 E(ELEC)=207.257 | | E(HARM)=473.095 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=5.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=90.481 E(kin)=7244.062 temperature=497.900 | | Etotal =-7153.581 grad(E)=38.547 E(BOND)=2683.537 E(ANGL)=1927.076 | | E(DIHE)=609.430 E(IMPR)=192.366 E(VDW )=683.020 E(ELEC)=-14966.425 | | E(HARM)=1689.509 E(CDIH)=9.282 E(NCS )=0.000 E(NOE )=18.625 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=101.828 E(kin)=7276.637 temperature=500.139 | | Etotal =-7174.809 grad(E)=38.216 E(BOND)=2625.991 E(ANGL)=1916.465 | | E(DIHE)=606.075 E(IMPR)=182.927 E(VDW )=774.134 E(ELEC)=-15036.927 | | E(HARM)=1719.733 E(CDIH)=11.330 E(NCS )=0.000 E(NOE )=25.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.620 E(kin)=66.655 temperature=4.581 | | Etotal =67.809 grad(E)=0.529 E(BOND)=51.572 E(ANGL)=44.129 | | E(DIHE)=2.598 E(IMPR)=6.457 E(VDW )=39.265 E(ELEC)=39.662 | | E(HARM)=16.626 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=3.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-320.096 E(kin)=7106.618 temperature=488.454 | | Etotal =-7426.715 grad(E)=37.730 E(BOND)=2569.292 E(ANGL)=1869.683 | | E(DIHE)=613.603 E(IMPR)=176.067 E(VDW )=760.219 E(ELEC)=-15082.908 | | E(HARM)=1635.220 E(CDIH)=10.327 E(NCS )=0.000 E(NOE )=21.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=892.233 E(kin)=300.256 temperature=20.637 | | Etotal =691.783 grad(E)=1.280 E(BOND)=145.307 E(ANGL)=100.279 | | E(DIHE)=6.653 E(IMPR)=11.049 E(VDW )=83.767 E(ELEC)=173.835 | | E(HARM)=390.994 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=5.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=1.290 E(kin)=7486.490 temperature=514.563 | | Etotal =-7485.199 grad(E)=36.898 E(BOND)=2489.236 E(ANGL)=1796.457 | | E(DIHE)=624.191 E(IMPR)=169.021 E(VDW )=781.169 E(ELEC)=-15016.997 | | E(HARM)=1639.764 E(CDIH)=8.729 E(NCS )=0.000 E(NOE )=23.231 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=55.531 E(kin)=7293.894 temperature=501.325 | | Etotal =-7238.363 grad(E)=38.030 E(BOND)=2605.126 E(ANGL)=1906.604 | | E(DIHE)=617.087 E(IMPR)=185.685 E(VDW )=736.601 E(ELEC)=-15043.260 | | E(HARM)=1722.969 E(CDIH)=8.968 E(NCS )=0.000 E(NOE )=21.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.007 E(kin)=72.621 temperature=4.991 | | Etotal =78.789 grad(E)=0.577 E(BOND)=64.585 E(ANGL)=66.679 | | E(DIHE)=5.966 E(IMPR)=6.813 E(VDW )=33.579 E(ELEC)=63.446 | | E(HARM)=34.527 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=4.217 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-226.190 E(kin)=7153.437 temperature=491.672 | | Etotal =-7379.627 grad(E)=37.805 E(BOND)=2578.250 E(ANGL)=1878.914 | | E(DIHE)=614.474 E(IMPR)=178.472 E(VDW )=754.314 E(ELEC)=-15072.996 | | E(HARM)=1657.157 E(CDIH)=9.988 E(NCS )=0.000 E(NOE )=21.801 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=789.700 E(kin)=274.790 temperature=18.887 | | Etotal =605.910 grad(E)=1.153 E(BOND)=130.840 E(ANGL)=94.388 | | E(DIHE)=6.661 E(IMPR)=10.978 E(VDW )=75.161 E(ELEC)=154.806 | | E(HARM)=341.173 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=4.990 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 velocity [A/ps] : 0.04035 0.01519 -0.02078 ang. mom. [amu A/ps] : 112144.82941-226038.58410 9765.77783 kin. ener. [Kcal/mol] : 0.66809 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: 4881 atoms have been selected out of 4881 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4881 atoms have been selected out of 4881 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4881 SELRPN: 0 atoms have been selected out of 4881 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 velocity [A/ps] : -0.06943 -0.01186 0.02903 ang. mom. [amu A/ps] :-153451.18311 127103.81045 180815.92342 kin. ener. [Kcal/mol] : 1.69273 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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 12601 exclusions, 4287 interactions(1-4) and 8314 GB exclusions NBONDS: found 472065 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)=-564.171 E(kin)=7312.412 temperature=502.598 | | Etotal =-7876.583 grad(E)=36.471 E(BOND)=2489.236 E(ANGL)=1796.457 | | E(DIHE)=1872.572 E(IMPR)=169.021 E(VDW )=781.169 E(ELEC)=-15016.997 | | E(HARM)=0.000 E(CDIH)=8.729 E(NCS )=0.000 E(NOE )=23.231 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-397.571 E(kin)=7255.114 temperature=498.660 | | Etotal =-7652.685 grad(E)=37.115 E(BOND)=2482.458 E(ANGL)=2072.741 | | E(DIHE)=1578.500 E(IMPR)=186.783 E(VDW )=565.115 E(ELEC)=-14584.926 | | E(HARM)=0.000 E(CDIH)=21.180 E(NCS )=0.000 E(NOE )=25.465 | | 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)=-392.048 E(kin)=7254.642 temperature=498.628 | | Etotal =-7646.691 grad(E)=37.078 E(BOND)=2544.747 E(ANGL)=1959.154 | | E(DIHE)=1695.363 E(IMPR)=193.018 E(VDW )=741.553 E(ELEC)=-14815.446 | | E(HARM)=0.000 E(CDIH)=12.405 E(NCS )=0.000 E(NOE )=22.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.780 E(kin)=74.084 temperature=5.092 | | Etotal =103.881 grad(E)=0.284 E(BOND)=64.515 E(ANGL)=52.843 | | E(DIHE)=76.437 E(IMPR)=13.078 E(VDW )=87.536 E(ELEC)=157.269 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=4.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-556.689 E(kin)=7280.860 temperature=500.430 | | Etotal =-7837.549 grad(E)=37.139 E(BOND)=2508.608 E(ANGL)=2005.597 | | E(DIHE)=1538.527 E(IMPR)=237.072 E(VDW )=345.362 E(ELEC)=-14531.024 | | E(HARM)=0.000 E(CDIH)=20.535 E(NCS )=0.000 E(NOE )=37.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-489.615 E(kin)=7295.226 temperature=501.417 | | Etotal =-7784.842 grad(E)=36.904 E(BOND)=2506.983 E(ANGL)=2033.057 | | E(DIHE)=1539.370 E(IMPR)=214.596 E(VDW )=436.705 E(ELEC)=-14567.419 | | E(HARM)=0.000 E(CDIH)=15.517 E(NCS )=0.000 E(NOE )=36.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.701 E(kin)=51.691 temperature=3.553 | | Etotal =73.479 grad(E)=0.240 E(BOND)=54.370 E(ANGL)=30.953 | | E(DIHE)=11.236 E(IMPR)=10.805 E(VDW )=52.088 E(ELEC)=41.532 | | E(HARM)=0.000 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=4.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-440.832 E(kin)=7274.934 temperature=500.022 | | Etotal =-7715.766 grad(E)=36.991 E(BOND)=2525.865 E(ANGL)=1996.105 | | E(DIHE)=1617.366 E(IMPR)=203.807 E(VDW )=589.129 E(ELEC)=-14691.432 | | E(HARM)=0.000 E(CDIH)=13.961 E(NCS )=0.000 E(NOE )=29.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=96.963 E(kin)=67.022 temperature=4.607 | | Etotal =113.431 grad(E)=0.277 E(BOND)=62.576 E(ANGL)=56.927 | | E(DIHE)=95.226 E(IMPR)=16.134 E(VDW )=168.585 E(ELEC)=169.141 | | E(HARM)=0.000 E(CDIH)=5.111 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 | ------------------------------------------------------------------------------- NBONDS: found 478203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-785.714 E(kin)=7342.105 temperature=504.639 | | Etotal =-8127.819 grad(E)=36.576 E(BOND)=2380.926 E(ANGL)=1989.909 | | E(DIHE)=1553.072 E(IMPR)=205.067 E(VDW )=430.729 E(ELEC)=-14740.778 | | E(HARM)=0.000 E(CDIH)=17.175 E(NCS )=0.000 E(NOE )=36.082 | | 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)=-690.492 E(kin)=7304.468 temperature=502.052 | | Etotal =-7994.960 grad(E)=36.643 E(BOND)=2471.405 E(ANGL)=2007.172 | | E(DIHE)=1562.435 E(IMPR)=214.199 E(VDW )=409.452 E(ELEC)=-14703.674 | | E(HARM)=0.000 E(CDIH)=15.200 E(NCS )=0.000 E(NOE )=28.850 | | 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)=59.830 E(kin)=47.539 temperature=3.267 | | Etotal =72.737 grad(E)=0.340 E(BOND)=60.662 E(ANGL)=22.641 | | E(DIHE)=14.281 E(IMPR)=6.084 E(VDW )=48.003 E(ELEC)=90.470 | | E(HARM)=0.000 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=5.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-524.052 E(kin)=7284.779 temperature=500.699 | | Etotal =-7808.831 grad(E)=36.875 E(BOND)=2507.712 E(ANGL)=1999.794 | | E(DIHE)=1599.056 E(IMPR)=207.271 E(VDW )=529.237 E(ELEC)=-14695.513 | | E(HARM)=0.000 E(CDIH)=14.374 E(NCS )=0.000 E(NOE )=29.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.987 E(kin)=62.783 temperature=4.315 | | Etotal =166.323 grad(E)=0.342 E(BOND)=67.054 E(ANGL)=48.565 | | E(DIHE)=82.364 E(IMPR)=14.487 E(VDW )=163.981 E(ELEC)=147.763 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=7.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-933.698 E(kin)=7332.442 temperature=503.975 | | Etotal =-8266.140 grad(E)=36.415 E(BOND)=2451.842 E(ANGL)=1993.521 | | E(DIHE)=1510.693 E(IMPR)=227.403 E(VDW )=465.361 E(ELEC)=-14977.131 | | E(HARM)=0.000 E(CDIH)=20.934 E(NCS )=0.000 E(NOE )=41.237 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-850.324 E(kin)=7292.236 temperature=501.212 | | Etotal =-8142.560 grad(E)=36.468 E(BOND)=2459.366 E(ANGL)=2049.040 | | E(DIHE)=1532.400 E(IMPR)=218.428 E(VDW )=464.639 E(ELEC)=-14918.533 | | E(HARM)=0.000 E(CDIH)=15.149 E(NCS )=0.000 E(NOE )=36.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.208 E(kin)=47.845 temperature=3.288 | | Etotal =65.377 grad(E)=0.183 E(BOND)=60.767 E(ANGL)=44.048 | | E(DIHE)=14.221 E(IMPR)=7.772 E(VDW )=21.546 E(ELEC)=65.244 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=2.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-605.620 E(kin)=7286.643 temperature=500.827 | | Etotal =-7892.263 grad(E)=36.773 E(BOND)=2495.625 E(ANGL)=2012.106 | | E(DIHE)=1582.392 E(IMPR)=210.060 E(VDW )=513.087 E(ELEC)=-14751.268 | | E(HARM)=0.000 E(CDIH)=14.568 E(NCS )=0.000 E(NOE )=31.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=190.600 E(kin)=59.490 temperature=4.089 | | Etotal =206.637 grad(E)=0.356 E(BOND)=68.801 E(ANGL)=52.045 | | E(DIHE)=77.276 E(IMPR)=13.995 E(VDW )=145.140 E(ELEC)=163.602 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=7.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1110.880 E(kin)=7374.201 temperature=506.845 | | Etotal =-8485.080 grad(E)=36.097 E(BOND)=2434.410 E(ANGL)=2006.449 | | E(DIHE)=1532.051 E(IMPR)=237.252 E(VDW )=542.850 E(ELEC)=-15274.740 | | E(HARM)=0.000 E(CDIH)=14.048 E(NCS )=0.000 E(NOE )=22.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1030.532 E(kin)=7296.664 temperature=501.516 | | Etotal =-8327.196 grad(E)=36.291 E(BOND)=2439.935 E(ANGL)=2075.709 | | E(DIHE)=1512.683 E(IMPR)=225.854 E(VDW )=504.728 E(ELEC)=-15132.521 | | E(HARM)=0.000 E(CDIH)=16.776 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.880 E(kin)=40.474 temperature=2.782 | | Etotal =54.438 grad(E)=0.186 E(BOND)=50.705 E(ANGL)=33.354 | | E(DIHE)=7.872 E(IMPR)=9.777 E(VDW )=26.310 E(ELEC)=61.097 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=7.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-690.602 E(kin)=7288.647 temperature=500.965 | | Etotal =-7979.250 grad(E)=36.677 E(BOND)=2484.487 E(ANGL)=2024.826 | | E(DIHE)=1568.450 E(IMPR)=213.219 E(VDW )=511.416 E(ELEC)=-14827.518 | | E(HARM)=0.000 E(CDIH)=15.009 E(NCS )=0.000 E(NOE )=30.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=241.264 E(kin)=56.346 temperature=3.873 | | Etotal =254.987 grad(E)=0.382 E(BOND)=69.262 E(ANGL)=55.106 | | E(DIHE)=74.613 E(IMPR)=14.687 E(VDW )=130.392 E(ELEC)=213.110 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=7.439 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 499949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1277.756 E(kin)=7248.490 temperature=498.205 | | Etotal =-8526.246 grad(E)=36.076 E(BOND)=2517.043 E(ANGL)=2017.790 | | E(DIHE)=1538.264 E(IMPR)=232.406 E(VDW )=609.480 E(ELEC)=-15475.599 | | E(HARM)=0.000 E(CDIH)=13.492 E(NCS )=0.000 E(NOE )=20.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1243.563 E(kin)=7291.918 temperature=501.190 | | Etotal =-8535.482 grad(E)=36.053 E(BOND)=2425.093 E(ANGL)=2031.648 | | E(DIHE)=1529.054 E(IMPR)=229.147 E(VDW )=538.333 E(ELEC)=-15333.446 | | E(HARM)=0.000 E(CDIH)=15.629 E(NCS )=0.000 E(NOE )=29.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.240 E(kin)=33.818 temperature=2.324 | | Etotal =46.937 grad(E)=0.123 E(BOND)=47.589 E(ANGL)=36.410 | | E(DIHE)=10.182 E(IMPR)=3.528 E(VDW )=33.384 E(ELEC)=62.930 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=7.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-782.763 E(kin)=7289.192 temperature=501.002 | | Etotal =-8071.955 grad(E)=36.573 E(BOND)=2474.588 E(ANGL)=2025.963 | | E(DIHE)=1561.884 E(IMPR)=215.874 E(VDW )=515.902 E(ELEC)=-14911.840 | | E(HARM)=0.000 E(CDIH)=15.113 E(NCS )=0.000 E(NOE )=30.561 | | 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 300 steps ----------------------- | E(kin)+E(total)=302.402 E(kin)=53.271 temperature=3.661 | | Etotal =312.283 grad(E)=0.422 E(BOND)=69.750 E(ANGL)=52.517 | | E(DIHE)=69.800 E(IMPR)=14.733 E(VDW )=120.228 E(ELEC)=272.134 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=7.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1315.878 E(kin)=7294.300 temperature=501.353 | | Etotal =-8610.178 grad(E)=36.000 E(BOND)=2537.566 E(ANGL)=2019.669 | | E(DIHE)=1524.452 E(IMPR)=252.288 E(VDW )=581.131 E(ELEC)=-15563.289 | | E(HARM)=0.000 E(CDIH)=11.886 E(NCS )=0.000 E(NOE )=26.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1305.862 E(kin)=7280.287 temperature=500.390 | | Etotal =-8586.149 grad(E)=36.008 E(BOND)=2412.393 E(ANGL)=2034.078 | | E(DIHE)=1521.140 E(IMPR)=246.129 E(VDW )=601.006 E(ELEC)=-15445.865 | | E(HARM)=0.000 E(CDIH)=19.585 E(NCS )=0.000 E(NOE )=25.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.580 E(kin)=28.865 temperature=1.984 | | Etotal =29.754 grad(E)=0.227 E(BOND)=53.212 E(ANGL)=28.481 | | E(DIHE)=15.098 E(IMPR)=8.009 E(VDW )=22.996 E(ELEC)=51.378 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=5.369 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-857.491 E(kin)=7287.920 temperature=500.915 | | Etotal =-8145.411 grad(E)=36.492 E(BOND)=2465.703 E(ANGL)=2027.122 | | E(DIHE)=1556.064 E(IMPR)=220.196 E(VDW )=528.060 E(ELEC)=-14988.129 | | E(HARM)=0.000 E(CDIH)=15.752 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=334.538 E(kin)=50.608 temperature=3.478 | | Etotal =340.721 grad(E)=0.446 E(BOND)=71.051 E(ANGL)=49.879 | | E(DIHE)=66.422 E(IMPR)=17.530 E(VDW )=115.552 E(ELEC)=314.284 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=7.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1570.641 E(kin)=7286.157 temperature=500.794 | | Etotal =-8856.799 grad(E)=35.560 E(BOND)=2419.345 E(ANGL)=2054.544 | | E(DIHE)=1537.386 E(IMPR)=256.140 E(VDW )=509.777 E(ELEC)=-15676.265 | | E(HARM)=0.000 E(CDIH)=20.723 E(NCS )=0.000 E(NOE )=21.551 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1451.896 E(kin)=7304.955 temperature=502.086 | | Etotal =-8756.851 grad(E)=35.821 E(BOND)=2392.519 E(ANGL)=2041.874 | | E(DIHE)=1527.233 E(IMPR)=245.760 E(VDW )=538.894 E(ELEC)=-15540.064 | | E(HARM)=0.000 E(CDIH)=16.434 E(NCS )=0.000 E(NOE )=20.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.341 E(kin)=34.974 temperature=2.404 | | Etotal =84.000 grad(E)=0.237 E(BOND)=55.228 E(ANGL)=40.157 | | E(DIHE)=11.632 E(IMPR)=4.975 E(VDW )=29.966 E(ELEC)=63.771 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=2.336 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-931.792 E(kin)=7290.050 temperature=501.061 | | Etotal =-8221.841 grad(E)=36.408 E(BOND)=2456.555 E(ANGL)=2028.966 | | E(DIHE)=1552.460 E(IMPR)=223.391 E(VDW )=529.414 E(ELEC)=-15057.121 | | E(HARM)=0.000 E(CDIH)=15.837 E(NCS )=0.000 E(NOE )=28.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=370.699 E(kin)=49.251 temperature=3.385 | | Etotal =378.619 grad(E)=0.480 E(BOND)=73.378 E(ANGL)=49.014 | | E(DIHE)=62.994 E(IMPR)=18.533 E(VDW )=108.666 E(ELEC)=346.778 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=7.617 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 526756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1582.344 E(kin)=7219.827 temperature=496.235 | | Etotal =-8802.170 grad(E)=35.426 E(BOND)=2396.775 E(ANGL)=2023.941 | | E(DIHE)=1514.831 E(IMPR)=244.959 E(VDW )=514.088 E(ELEC)=-15533.986 | | E(HARM)=0.000 E(CDIH)=15.293 E(NCS )=0.000 E(NOE )=21.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1588.851 E(kin)=7274.669 temperature=500.004 | | Etotal =-8863.519 grad(E)=35.669 E(BOND)=2374.234 E(ANGL)=2043.586 | | E(DIHE)=1521.097 E(IMPR)=232.715 E(VDW )=508.598 E(ELEC)=-15591.300 | | E(HARM)=0.000 E(CDIH)=20.550 E(NCS )=0.000 E(NOE )=27.002 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.655 E(kin)=52.273 temperature=3.593 | | Etotal =66.748 grad(E)=0.359 E(BOND)=50.088 E(ANGL)=35.720 | | E(DIHE)=8.556 E(IMPR)=9.943 E(VDW )=22.069 E(ELEC)=50.986 | | E(HARM)=0.000 E(CDIH)=4.624 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 450 steps ----------------------------- | E(kin)+E(total)=-1004.798 E(kin)=7288.341 temperature=500.944 | | Etotal =-8293.139 grad(E)=36.326 E(BOND)=2447.408 E(ANGL)=2030.591 | | E(DIHE)=1548.975 E(IMPR)=224.427 E(VDW )=527.101 E(ELEC)=-15116.474 | | E(HARM)=0.000 E(CDIH)=16.361 E(NCS )=0.000 E(NOE )=28.472 | | 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 450 steps ----------------------- | E(kin)+E(total)=406.214 E(kin)=49.831 temperature=3.425 | | Etotal =410.592 grad(E)=0.523 E(BOND)=75.724 E(ANGL)=47.940 | | E(DIHE)=60.271 E(IMPR)=18.024 E(VDW )=102.923 E(ELEC)=367.920 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=7.342 | | 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 534913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1637.328 E(kin)=7236.988 temperature=497.414 | | Etotal =-8874.316 grad(E)=35.865 E(BOND)=2414.603 E(ANGL)=2040.690 | | E(DIHE)=1524.688 E(IMPR)=240.102 E(VDW )=469.826 E(ELEC)=-15608.390 | | E(HARM)=0.000 E(CDIH)=16.799 E(NCS )=0.000 E(NOE )=27.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1552.789 E(kin)=7283.387 temperature=500.603 | | Etotal =-8836.176 grad(E)=35.665 E(BOND)=2375.017 E(ANGL)=2042.703 | | E(DIHE)=1524.978 E(IMPR)=241.155 E(VDW )=494.408 E(ELEC)=-15551.587 | | E(HARM)=0.000 E(CDIH)=15.676 E(NCS )=0.000 E(NOE )=21.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.082 E(kin)=46.229 temperature=3.177 | | Etotal =69.144 grad(E)=0.320 E(BOND)=50.261 E(ANGL)=41.141 | | E(DIHE)=7.164 E(IMPR)=8.793 E(VDW )=33.902 E(ELEC)=50.019 | | E(HARM)=0.000 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=2.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1059.597 E(kin)=7287.845 temperature=500.910 | | Etotal =-8347.442 grad(E)=36.260 E(BOND)=2440.169 E(ANGL)=2031.802 | | E(DIHE)=1546.575 E(IMPR)=226.100 E(VDW )=523.832 E(ELEC)=-15159.985 | | E(HARM)=0.000 E(CDIH)=16.292 E(NCS )=0.000 E(NOE )=27.772 | | 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 500 steps ----------------------- | E(kin)+E(total)=419.212 E(kin)=49.505 temperature=3.403 | | Etotal =422.783 grad(E)=0.543 E(BOND)=76.714 E(ANGL)=47.444 | | E(DIHE)=57.674 E(IMPR)=18.036 E(VDW )=98.717 E(ELEC)=372.985 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=7.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1740.906 E(kin)=7291.944 temperature=501.191 | | Etotal =-9032.850 grad(E)=35.265 E(BOND)=2332.417 E(ANGL)=2024.358 | | E(DIHE)=1525.622 E(IMPR)=248.087 E(VDW )=485.620 E(ELEC)=-15680.824 | | E(HARM)=0.000 E(CDIH)=9.544 E(NCS )=0.000 E(NOE )=22.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1730.355 E(kin)=7287.586 temperature=500.892 | | Etotal =-9017.941 grad(E)=35.465 E(BOND)=2345.053 E(ANGL)=2020.341 | | E(DIHE)=1518.039 E(IMPR)=243.297 E(VDW )=474.385 E(ELEC)=-15658.904 | | E(HARM)=0.000 E(CDIH)=15.476 E(NCS )=0.000 E(NOE )=24.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.463 E(kin)=49.948 temperature=3.433 | | Etotal =54.132 grad(E)=0.291 E(BOND)=57.046 E(ANGL)=45.029 | | E(DIHE)=5.768 E(IMPR)=7.790 E(VDW )=24.935 E(ELEC)=58.420 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=4.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1120.575 E(kin)=7287.822 temperature=500.908 | | Etotal =-8408.397 grad(E)=36.188 E(BOND)=2431.522 E(ANGL)=2030.760 | | E(DIHE)=1543.981 E(IMPR)=227.663 E(VDW )=519.337 E(ELEC)=-15205.342 | | E(HARM)=0.000 E(CDIH)=16.218 E(NCS )=0.000 E(NOE )=27.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=443.979 E(kin)=49.545 temperature=3.405 | | Etotal =447.120 grad(E)=0.573 E(BOND)=79.959 E(ANGL)=47.344 | | E(DIHE)=55.626 E(IMPR)=18.047 E(VDW )=95.487 E(ELEC)=383.866 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=7.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1779.181 E(kin)=7286.435 temperature=500.813 | | Etotal =-9065.616 grad(E)=35.129 E(BOND)=2328.301 E(ANGL)=2016.733 | | E(DIHE)=1501.409 E(IMPR)=241.540 E(VDW )=504.456 E(ELEC)=-15701.378 | | E(HARM)=0.000 E(CDIH)=20.854 E(NCS )=0.000 E(NOE )=22.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1759.176 E(kin)=7279.621 temperature=500.344 | | Etotal =-9038.797 grad(E)=35.406 E(BOND)=2347.129 E(ANGL)=2024.696 | | E(DIHE)=1502.554 E(IMPR)=246.517 E(VDW )=491.851 E(ELEC)=-15686.370 | | E(HARM)=0.000 E(CDIH)=13.360 E(NCS )=0.000 E(NOE )=21.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.206 E(kin)=55.521 temperature=3.816 | | Etotal =65.507 grad(E)=0.435 E(BOND)=52.734 E(ANGL)=30.833 | | E(DIHE)=11.175 E(IMPR)=9.358 E(VDW )=9.149 E(ELEC)=51.216 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=3.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1173.792 E(kin)=7287.138 temperature=500.861 | | Etotal =-8460.930 grad(E)=36.123 E(BOND)=2424.490 E(ANGL)=2030.255 | | E(DIHE)=1540.529 E(IMPR)=229.235 E(VDW )=517.046 E(ELEC)=-15245.427 | | E(HARM)=0.000 E(CDIH)=15.980 E(NCS )=0.000 E(NOE )=26.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=460.383 E(kin)=50.122 temperature=3.445 | | Etotal =462.571 grad(E)=0.603 E(BOND)=81.465 E(ANGL)=46.225 | | E(DIHE)=54.570 E(IMPR)=18.248 E(VDW )=91.775 E(ELEC)=391.111 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=7.169 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1899.104 E(kin)=7332.969 temperature=504.011 | | Etotal =-9232.073 grad(E)=34.752 E(BOND)=2309.913 E(ANGL)=2032.589 | | E(DIHE)=1501.528 E(IMPR)=227.600 E(VDW )=426.888 E(ELEC)=-15766.496 | | E(HARM)=0.000 E(CDIH)=18.986 E(NCS )=0.000 E(NOE )=16.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1799.298 E(kin)=7290.069 temperature=501.063 | | Etotal =-9089.368 grad(E)=35.351 E(BOND)=2344.092 E(ANGL)=2025.481 | | E(DIHE)=1508.209 E(IMPR)=244.732 E(VDW )=489.943 E(ELEC)=-15736.280 | | E(HARM)=0.000 E(CDIH)=14.899 E(NCS )=0.000 E(NOE )=19.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.161 E(kin)=50.711 temperature=3.485 | | Etotal =73.982 grad(E)=0.468 E(BOND)=45.933 E(ANGL)=28.810 | | E(DIHE)=5.555 E(IMPR)=7.825 E(VDW )=22.173 E(ELEC)=43.858 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=4.945 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1221.908 E(kin)=7287.364 temperature=500.877 | | Etotal =-8509.272 grad(E)=36.063 E(BOND)=2418.305 E(ANGL)=2029.888 | | E(DIHE)=1538.043 E(IMPR)=230.427 E(VDW )=514.961 E(ELEC)=-15283.185 | | E(HARM)=0.000 E(CDIH)=15.897 E(NCS )=0.000 E(NOE )=26.394 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=472.809 E(kin)=50.174 temperature=3.449 | | Etotal =475.369 grad(E)=0.628 E(BOND)=82.142 E(ANGL)=45.142 | | E(DIHE)=53.154 E(IMPR)=18.142 E(VDW )=88.683 E(ELEC)=398.066 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=7.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1892.403 E(kin)=7318.261 temperature=503.000 | | Etotal =-9210.665 grad(E)=34.515 E(BOND)=2213.789 E(ANGL)=2088.453 | | E(DIHE)=1476.462 E(IMPR)=230.512 E(VDW )=518.741 E(ELEC)=-15784.338 | | E(HARM)=0.000 E(CDIH)=22.412 E(NCS )=0.000 E(NOE )=23.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1916.958 E(kin)=7272.340 temperature=499.844 | | Etotal =-9189.298 grad(E)=35.225 E(BOND)=2327.909 E(ANGL)=2007.767 | | E(DIHE)=1477.064 E(IMPR)=234.242 E(VDW )=437.293 E(ELEC)=-15714.522 | | E(HARM)=0.000 E(CDIH)=14.123 E(NCS )=0.000 E(NOE )=26.826 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.931 E(kin)=56.500 temperature=3.883 | | Etotal =62.738 grad(E)=0.401 E(BOND)=57.557 E(ANGL)=34.457 | | E(DIHE)=8.845 E(IMPR)=9.659 E(VDW )=31.001 E(ELEC)=43.763 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=4.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1271.554 E(kin)=7286.291 temperature=500.803 | | Etotal =-8557.845 grad(E)=36.003 E(BOND)=2411.848 E(ANGL)=2028.307 | | E(DIHE)=1533.687 E(IMPR)=230.699 E(VDW )=509.414 E(ELEC)=-15313.995 | | E(HARM)=0.000 E(CDIH)=15.770 E(NCS )=0.000 E(NOE )=26.425 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=489.578 E(kin)=50.799 temperature=3.492 | | Etotal =490.701 grad(E)=0.652 E(BOND)=83.928 E(ANGL)=44.828 | | E(DIHE)=53.626 E(IMPR)=17.699 E(VDW )=88.157 E(ELEC)=399.519 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=7.150 | | 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 567313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2060.065 E(kin)=7292.174 temperature=501.207 | | Etotal =-9352.240 grad(E)=35.081 E(BOND)=2283.825 E(ANGL)=1957.189 | | E(DIHE)=1475.694 E(IMPR)=231.215 E(VDW )=419.169 E(ELEC)=-15753.105 | | E(HARM)=0.000 E(CDIH)=12.147 E(NCS )=0.000 E(NOE )=21.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1982.567 E(kin)=7297.196 temperature=501.552 | | Etotal =-9279.763 grad(E)=35.171 E(BOND)=2321.608 E(ANGL)=1992.047 | | E(DIHE)=1475.143 E(IMPR)=229.027 E(VDW )=467.715 E(ELEC)=-15809.336 | | E(HARM)=0.000 E(CDIH)=15.733 E(NCS )=0.000 E(NOE )=28.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.020 E(kin)=50.636 temperature=3.480 | | Etotal =76.657 grad(E)=0.301 E(BOND)=57.490 E(ANGL)=39.077 | | E(DIHE)=6.006 E(IMPR)=3.203 E(VDW )=45.590 E(ELEC)=44.928 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=3.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1318.955 E(kin)=7287.018 temperature=500.853 | | Etotal =-8605.973 grad(E)=35.948 E(BOND)=2405.832 E(ANGL)=2025.890 | | E(DIHE)=1529.784 E(IMPR)=230.588 E(VDW )=506.634 E(ELEC)=-15347.018 | | E(HARM)=0.000 E(CDIH)=15.768 E(NCS )=0.000 E(NOE )=26.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=505.416 E(kin)=50.861 temperature=3.496 | | Etotal =507.499 grad(E)=0.667 E(BOND)=85.448 E(ANGL)=45.378 | | E(DIHE)=53.849 E(IMPR)=17.124 E(VDW )=86.604 E(ELEC)=405.433 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=6.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1970.090 E(kin)=7332.770 temperature=503.998 | | Etotal =-9302.860 grad(E)=35.132 E(BOND)=2240.113 E(ANGL)=1981.868 | | E(DIHE)=1478.304 E(IMPR)=235.879 E(VDW )=403.193 E(ELEC)=-15684.987 | | E(HARM)=0.000 E(CDIH)=19.393 E(NCS )=0.000 E(NOE )=23.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2022.323 E(kin)=7264.857 temperature=499.330 | | Etotal =-9287.180 grad(E)=35.125 E(BOND)=2316.126 E(ANGL)=1960.915 | | E(DIHE)=1479.718 E(IMPR)=236.080 E(VDW )=411.297 E(ELEC)=-15732.053 | | E(HARM)=0.000 E(CDIH)=16.840 E(NCS )=0.000 E(NOE )=23.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.853 E(kin)=47.029 temperature=3.232 | | Etotal =78.139 grad(E)=0.179 E(BOND)=61.001 E(ANGL)=25.828 | | E(DIHE)=5.822 E(IMPR)=4.446 E(VDW )=31.219 E(ELEC)=73.406 | | E(HARM)=0.000 E(CDIH)=5.235 E(NCS )=0.000 E(NOE )=3.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1362.916 E(kin)=7285.633 temperature=500.758 | | Etotal =-8648.548 grad(E)=35.896 E(BOND)=2400.226 E(ANGL)=2021.829 | | E(DIHE)=1526.655 E(IMPR)=230.931 E(VDW )=500.675 E(ELEC)=-15371.082 | | E(HARM)=0.000 E(CDIH)=15.835 E(NCS )=0.000 E(NOE )=26.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=518.408 E(kin)=50.914 temperature=3.499 | | Etotal =518.681 grad(E)=0.678 E(BOND)=86.886 E(ANGL)=47.112 | | E(DIHE)=53.549 E(IMPR)=16.671 E(VDW )=87.321 E(ELEC)=403.888 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=6.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2029.148 E(kin)=7295.523 temperature=501.437 | | Etotal =-9324.672 grad(E)=35.066 E(BOND)=2258.040 E(ANGL)=2011.010 | | E(DIHE)=1498.637 E(IMPR)=226.365 E(VDW )=428.072 E(ELEC)=-15785.756 | | E(HARM)=0.000 E(CDIH)=13.436 E(NCS )=0.000 E(NOE )=25.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2028.919 E(kin)=7280.093 temperature=500.377 | | Etotal =-9309.012 grad(E)=35.137 E(BOND)=2315.093 E(ANGL)=1964.766 | | E(DIHE)=1483.880 E(IMPR)=217.869 E(VDW )=409.254 E(ELEC)=-15738.284 | | E(HARM)=0.000 E(CDIH)=14.836 E(NCS )=0.000 E(NOE )=23.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.465 E(kin)=36.607 temperature=2.516 | | Etotal =46.579 grad(E)=0.215 E(BOND)=44.212 E(ANGL)=27.498 | | E(DIHE)=14.864 E(IMPR)=8.914 E(VDW )=27.668 E(ELEC)=38.373 | | E(HARM)=0.000 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=3.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1402.092 E(kin)=7285.307 temperature=500.735 | | Etotal =-8687.399 grad(E)=35.852 E(BOND)=2395.218 E(ANGL)=2018.473 | | E(DIHE)=1524.139 E(IMPR)=230.163 E(VDW )=495.297 E(ELEC)=-15392.683 | | E(HARM)=0.000 E(CDIH)=15.776 E(NCS )=0.000 E(NOE )=26.219 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=526.848 E(kin)=50.202 temperature=3.450 | | Etotal =526.766 grad(E)=0.683 E(BOND)=87.300 E(ANGL)=48.101 | | E(DIHE)=53.039 E(IMPR)=16.604 E(VDW )=87.660 E(ELEC)=401.350 | | E(HARM)=0.000 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=6.737 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2139.189 E(kin)=7317.114 temperature=502.921 | | Etotal =-9456.303 grad(E)=34.967 E(BOND)=2202.793 E(ANGL)=2021.775 | | E(DIHE)=1476.943 E(IMPR)=220.274 E(VDW )=332.655 E(ELEC)=-15747.150 | | E(HARM)=0.000 E(CDIH)=18.181 E(NCS )=0.000 E(NOE )=18.226 | | 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)=-2080.978 E(kin)=7289.124 temperature=500.998 | | Etotal =-9370.102 grad(E)=35.126 E(BOND)=2311.449 E(ANGL)=2009.921 | | E(DIHE)=1485.402 E(IMPR)=216.049 E(VDW )=378.018 E(ELEC)=-15806.160 | | E(HARM)=0.000 E(CDIH)=14.510 E(NCS )=0.000 E(NOE )=20.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.214 E(kin)=41.713 temperature=2.867 | | Etotal =65.903 grad(E)=0.251 E(BOND)=51.832 E(ANGL)=29.808 | | E(DIHE)=5.518 E(IMPR)=6.493 E(VDW )=34.718 E(ELEC)=40.007 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=5.313 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1439.808 E(kin)=7285.519 temperature=500.750 | | Etotal =-8725.327 grad(E)=35.811 E(BOND)=2390.564 E(ANGL)=2017.997 | | E(DIHE)=1521.987 E(IMPR)=229.378 E(VDW )=488.782 E(ELEC)=-15415.654 | | E(HARM)=0.000 E(CDIH)=15.706 E(NCS )=0.000 E(NOE )=25.913 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=535.240 E(kin)=49.776 temperature=3.421 | | Etotal =535.502 grad(E)=0.687 E(BOND)=87.837 E(ANGL)=47.311 | | E(DIHE)=52.319 E(IMPR)=16.528 E(VDW )=89.699 E(ELEC)=401.487 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=6.785 | | 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 581612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1997.932 E(kin)=7186.870 temperature=493.969 | | Etotal =-9184.802 grad(E)=35.525 E(BOND)=2273.087 E(ANGL)=2047.006 | | E(DIHE)=1497.273 E(IMPR)=226.651 E(VDW )=308.434 E(ELEC)=-15577.204 | | E(HARM)=0.000 E(CDIH)=15.232 E(NCS )=0.000 E(NOE )=24.720 | | 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)=-2066.691 E(kin)=7255.311 temperature=498.674 | | Etotal =-9322.003 grad(E)=35.126 E(BOND)=2309.178 E(ANGL)=1965.653 | | E(DIHE)=1489.491 E(IMPR)=217.036 E(VDW )=375.597 E(ELEC)=-15719.573 | | E(HARM)=0.000 E(CDIH)=14.150 E(NCS )=0.000 E(NOE )=26.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.904 E(kin)=37.807 temperature=2.599 | | Etotal =68.610 grad(E)=0.172 E(BOND)=49.845 E(ANGL)=42.558 | | E(DIHE)=9.028 E(IMPR)=3.282 E(VDW )=33.271 E(ELEC)=76.571 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=3.779 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1472.802 E(kin)=7283.929 temperature=500.641 | | Etotal =-8756.731 grad(E)=35.775 E(BOND)=2386.280 E(ANGL)=2015.243 | | E(DIHE)=1520.276 E(IMPR)=228.729 E(VDW )=482.825 E(ELEC)=-15431.649 | | E(HARM)=0.000 E(CDIH)=15.624 E(NCS )=0.000 E(NOE )=25.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=539.624 E(kin)=49.679 temperature=3.415 | | Etotal =538.209 grad(E)=0.687 E(BOND)=88.149 E(ANGL)=48.503 | | E(DIHE)=51.479 E(IMPR)=16.339 E(VDW )=91.211 E(ELEC)=397.017 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=6.661 | | 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 583882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1985.461 E(kin)=7274.809 temperature=500.014 | | Etotal =-9260.270 grad(E)=35.228 E(BOND)=2287.961 E(ANGL)=2009.018 | | E(DIHE)=1481.327 E(IMPR)=237.171 E(VDW )=364.567 E(ELEC)=-15672.762 | | E(HARM)=0.000 E(CDIH)=10.747 E(NCS )=0.000 E(NOE )=21.700 | | 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)=-1990.358 E(kin)=7275.352 temperature=500.051 | | Etotal =-9265.710 grad(E)=35.088 E(BOND)=2307.439 E(ANGL)=1989.556 | | E(DIHE)=1490.132 E(IMPR)=237.971 E(VDW )=346.263 E(ELEC)=-15675.717 | | E(HARM)=0.000 E(CDIH)=16.841 E(NCS )=0.000 E(NOE )=21.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.599 E(kin)=35.277 temperature=2.425 | | Etotal =35.713 grad(E)=0.222 E(BOND)=44.586 E(ANGL)=31.809 | | E(DIHE)=10.185 E(IMPR)=4.929 E(VDW )=17.440 E(ELEC)=31.883 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=4.042 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1498.680 E(kin)=7283.500 temperature=500.611 | | Etotal =-8782.180 grad(E)=35.741 E(BOND)=2382.338 E(ANGL)=2013.958 | | E(DIHE)=1518.769 E(IMPR)=229.191 E(VDW )=475.997 E(ELEC)=-15443.853 | | E(HARM)=0.000 E(CDIH)=15.684 E(NCS )=0.000 E(NOE )=25.735 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=537.930 E(kin)=49.095 temperature=3.374 | | Etotal =536.242 grad(E)=0.688 E(BOND)=88.184 E(ANGL)=48.133 | | E(DIHE)=50.655 E(IMPR)=16.090 E(VDW )=93.833 E(ELEC)=390.668 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=6.617 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2032.681 E(kin)=7255.630 temperature=498.695 | | Etotal =-9288.311 grad(E)=35.033 E(BOND)=2314.378 E(ANGL)=1985.799 | | E(DIHE)=1465.103 E(IMPR)=227.822 E(VDW )=259.426 E(ELEC)=-15592.186 | | E(HARM)=0.000 E(CDIH)=18.472 E(NCS )=0.000 E(NOE )=32.875 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2028.523 E(kin)=7278.762 temperature=500.285 | | Etotal =-9307.285 grad(E)=35.039 E(BOND)=2298.490 E(ANGL)=1981.361 | | E(DIHE)=1473.648 E(IMPR)=232.870 E(VDW )=331.667 E(ELEC)=-15670.569 | | E(HARM)=0.000 E(CDIH)=16.069 E(NCS )=0.000 E(NOE )=29.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.378 E(kin)=34.630 temperature=2.380 | | Etotal =38.510 grad(E)=0.269 E(BOND)=49.974 E(ANGL)=21.860 | | E(DIHE)=8.607 E(IMPR)=6.044 E(VDW )=36.274 E(ELEC)=60.121 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=3.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1523.910 E(kin)=7283.274 temperature=500.596 | | Etotal =-8807.185 grad(E)=35.708 E(BOND)=2378.346 E(ANGL)=2012.406 | | E(DIHE)=1516.621 E(IMPR)=229.366 E(VDW )=469.124 E(ELEC)=-15454.649 | | E(HARM)=0.000 E(CDIH)=15.703 E(NCS )=0.000 E(NOE )=25.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=536.977 E(kin)=48.514 temperature=3.335 | | Etotal =535.199 grad(E)=0.690 E(BOND)=88.566 E(ANGL)=47.722 | | E(DIHE)=50.395 E(IMPR)=15.777 E(VDW )=96.916 E(ELEC)=384.522 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=6.555 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2014.127 E(kin)=7220.217 temperature=496.261 | | Etotal =-9234.344 grad(E)=35.381 E(BOND)=2317.780 E(ANGL)=1987.338 | | E(DIHE)=1461.781 E(IMPR)=222.436 E(VDW )=212.482 E(ELEC)=-15463.101 | | E(HARM)=0.000 E(CDIH)=16.725 E(NCS )=0.000 E(NOE )=10.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2072.926 E(kin)=7272.245 temperature=499.837 | | Etotal =-9345.171 grad(E)=34.973 E(BOND)=2289.983 E(ANGL)=1971.339 | | E(DIHE)=1463.685 E(IMPR)=225.681 E(VDW )=259.104 E(ELEC)=-15595.806 | | E(HARM)=0.000 E(CDIH)=15.934 E(NCS )=0.000 E(NOE )=24.907 | | 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)=36.775 E(kin)=47.956 temperature=3.296 | | Etotal =58.875 grad(E)=0.245 E(BOND)=51.024 E(ANGL)=26.071 | | E(DIHE)=10.181 E(IMPR)=10.961 E(VDW )=30.595 E(ELEC)=75.787 | | E(HARM)=0.000 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=5.581 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1548.866 E(kin)=7282.773 temperature=500.561 | | Etotal =-8831.639 grad(E)=35.674 E(BOND)=2374.329 E(ANGL)=2010.539 | | E(DIHE)=1514.215 E(IMPR)=229.199 E(VDW )=459.578 E(ELEC)=-15461.065 | | E(HARM)=0.000 E(CDIH)=15.713 E(NCS )=0.000 E(NOE )=25.854 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=537.008 E(kin)=48.544 temperature=3.337 | | Etotal =534.914 grad(E)=0.694 E(BOND)=89.132 E(ANGL)=47.728 | | E(DIHE)=50.502 E(IMPR)=15.609 E(VDW )=104.509 E(ELEC)=377.176 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=6.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1933.650 E(kin)=7303.388 temperature=501.978 | | Etotal =-9237.038 grad(E)=35.149 E(BOND)=2312.773 E(ANGL)=1956.745 | | E(DIHE)=1462.012 E(IMPR)=218.668 E(VDW )=286.266 E(ELEC)=-15507.706 | | E(HARM)=0.000 E(CDIH)=12.573 E(NCS )=0.000 E(NOE )=21.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1990.950 E(kin)=7265.784 temperature=499.393 | | Etotal =-9256.734 grad(E)=35.166 E(BOND)=2307.604 E(ANGL)=1984.946 | | E(DIHE)=1464.941 E(IMPR)=232.797 E(VDW )=251.427 E(ELEC)=-15537.659 | | E(HARM)=0.000 E(CDIH)=15.293 E(NCS )=0.000 E(NOE )=23.917 | | 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)=31.430 E(kin)=41.258 temperature=2.836 | | Etotal =52.474 grad(E)=0.242 E(BOND)=44.211 E(ANGL)=27.815 | | E(DIHE)=6.525 E(IMPR)=9.599 E(VDW )=36.263 E(ELEC)=48.047 | | E(HARM)=0.000 E(CDIH)=4.394 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1568.087 E(kin)=7282.034 temperature=500.510 | | Etotal =-8850.121 grad(E)=35.652 E(BOND)=2371.428 E(ANGL)=2009.427 | | E(DIHE)=1512.072 E(IMPR)=229.355 E(VDW )=450.528 E(ELEC)=-15464.395 | | E(HARM)=0.000 E(CDIH)=15.695 E(NCS )=0.000 E(NOE )=25.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=532.926 E(kin)=48.374 temperature=3.325 | | Etotal =530.403 grad(E)=0.688 E(BOND)=88.708 E(ANGL)=47.327 | | E(DIHE)=50.422 E(IMPR)=15.414 E(VDW )=110.934 E(ELEC)=369.352 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=6.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1935.136 E(kin)=7275.254 temperature=500.044 | | Etotal =-9210.390 grad(E)=35.280 E(BOND)=2363.391 E(ANGL)=1944.716 | | E(DIHE)=1478.518 E(IMPR)=251.624 E(VDW )=241.838 E(ELEC)=-15537.331 | | E(HARM)=0.000 E(CDIH)=20.941 E(NCS )=0.000 E(NOE )=25.913 | | 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)=-1893.042 E(kin)=7274.287 temperature=499.978 | | Etotal =-9167.329 grad(E)=35.372 E(BOND)=2327.228 E(ANGL)=1974.824 | | E(DIHE)=1478.531 E(IMPR)=233.390 E(VDW )=259.373 E(ELEC)=-15481.188 | | E(HARM)=0.000 E(CDIH)=17.614 E(NCS )=0.000 E(NOE )=22.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.484 E(kin)=39.344 temperature=2.704 | | Etotal =48.521 grad(E)=0.194 E(BOND)=46.629 E(ANGL)=33.560 | | E(DIHE)=10.407 E(IMPR)=9.470 E(VDW )=41.929 E(ELEC)=32.894 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=3.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1581.627 E(kin)=7281.712 temperature=500.488 | | Etotal =-8863.338 grad(E)=35.640 E(BOND)=2369.586 E(ANGL)=2007.985 | | E(DIHE)=1510.675 E(IMPR)=229.523 E(VDW )=442.563 E(ELEC)=-15465.095 | | E(HARM)=0.000 E(CDIH)=15.775 E(NCS )=0.000 E(NOE )=25.650 | | 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 1200 steps ----------------------- | E(kin)+E(total)=525.776 E(kin)=48.056 temperature=3.303 | | Etotal =523.184 grad(E)=0.677 E(BOND)=87.806 E(ANGL)=47.342 | | E(DIHE)=49.859 E(IMPR)=15.234 E(VDW )=115.437 E(ELEC)=361.653 | | E(HARM)=0.000 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=6.423 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2000.479 E(kin)=7271.628 temperature=499.795 | | Etotal =-9272.107 grad(E)=35.354 E(BOND)=2394.716 E(ANGL)=1942.043 | | E(DIHE)=1469.819 E(IMPR)=216.930 E(VDW )=307.812 E(ELEC)=-15641.984 | | E(HARM)=0.000 E(CDIH)=20.648 E(NCS )=0.000 E(NOE )=17.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1994.592 E(kin)=7282.725 temperature=500.558 | | Etotal =-9277.317 grad(E)=35.343 E(BOND)=2318.430 E(ANGL)=1975.789 | | E(DIHE)=1489.424 E(IMPR)=224.685 E(VDW )=257.141 E(ELEC)=-15580.597 | | E(HARM)=0.000 E(CDIH)=13.255 E(NCS )=0.000 E(NOE )=24.555 | | 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)=44.472 E(kin)=56.449 temperature=3.880 | | Etotal =65.591 grad(E)=0.386 E(BOND)=62.070 E(ANGL)=33.895 | | E(DIHE)=10.522 E(IMPR)=8.643 E(VDW )=20.981 E(ELEC)=42.506 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=5.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1598.145 E(kin)=7281.752 temperature=500.491 | | Etotal =-8879.897 grad(E)=35.628 E(BOND)=2367.540 E(ANGL)=2006.697 | | E(DIHE)=1509.825 E(IMPR)=229.330 E(VDW )=435.146 E(ELEC)=-15469.715 | | E(HARM)=0.000 E(CDIH)=15.674 E(NCS )=0.000 E(NOE )=25.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=521.546 E(kin)=48.421 temperature=3.328 | | Etotal =519.159 grad(E)=0.670 E(BOND)=87.499 E(ANGL)=47.301 | | E(DIHE)=49.074 E(IMPR)=15.056 E(VDW )=118.872 E(ELEC)=355.170 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=6.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2097.335 E(kin)=7341.664 temperature=504.609 | | Etotal =-9438.999 grad(E)=34.956 E(BOND)=2325.880 E(ANGL)=1958.547 | | E(DIHE)=1460.669 E(IMPR)=236.297 E(VDW )=246.326 E(ELEC)=-15699.416 | | E(HARM)=0.000 E(CDIH)=12.657 E(NCS )=0.000 E(NOE )=20.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2073.264 E(kin)=7288.429 temperature=500.950 | | Etotal =-9361.693 grad(E)=35.260 E(BOND)=2316.720 E(ANGL)=1962.261 | | E(DIHE)=1454.628 E(IMPR)=231.563 E(VDW )=318.496 E(ELEC)=-15679.761 | | E(HARM)=0.000 E(CDIH)=13.598 E(NCS )=0.000 E(NOE )=20.801 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.452 E(kin)=61.753 temperature=4.244 | | Etotal =61.387 grad(E)=0.308 E(BOND)=45.379 E(ANGL)=35.012 | | E(DIHE)=8.486 E(IMPR)=8.383 E(VDW )=24.030 E(ELEC)=35.853 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=3.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1616.419 E(kin)=7282.009 temperature=500.509 | | Etotal =-8898.428 grad(E)=35.614 E(BOND)=2365.586 E(ANGL)=2004.988 | | E(DIHE)=1507.702 E(IMPR)=229.416 E(VDW )=430.659 E(ELEC)=-15477.794 | | E(HARM)=0.000 E(CDIH)=15.594 E(NCS )=0.000 E(NOE )=25.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=519.565 E(kin)=49.017 temperature=3.369 | | Etotal =517.580 grad(E)=0.664 E(BOND)=86.812 E(ANGL)=47.660 | | E(DIHE)=49.306 E(IMPR)=14.861 E(VDW )=118.796 E(ELEC)=350.678 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=6.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2082.805 E(kin)=7266.348 temperature=499.432 | | Etotal =-9349.153 grad(E)=35.481 E(BOND)=2345.764 E(ANGL)=1960.390 | | E(DIHE)=1474.877 E(IMPR)=219.888 E(VDW )=414.778 E(ELEC)=-15798.969 | | E(HARM)=0.000 E(CDIH)=16.356 E(NCS )=0.000 E(NOE )=17.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2113.500 E(kin)=7272.889 temperature=499.882 | | Etotal =-9386.389 grad(E)=35.184 E(BOND)=2316.660 E(ANGL)=1964.448 | | E(DIHE)=1468.370 E(IMPR)=227.713 E(VDW )=323.132 E(ELEC)=-15726.096 | | E(HARM)=0.000 E(CDIH)=16.375 E(NCS )=0.000 E(NOE )=23.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.485 E(kin)=37.350 temperature=2.567 | | Etotal =41.604 grad(E)=0.275 E(BOND)=44.347 E(ANGL)=30.979 | | E(DIHE)=7.609 E(IMPR)=8.337 E(VDW )=67.430 E(ELEC)=54.391 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=4.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1634.829 E(kin)=7281.671 temperature=500.485 | | Etotal =-8916.501 grad(E)=35.598 E(BOND)=2363.773 E(ANGL)=2003.486 | | E(DIHE)=1506.245 E(IMPR)=229.353 E(VDW )=426.677 E(ELEC)=-15486.990 | | E(HARM)=0.000 E(CDIH)=15.623 E(NCS )=0.000 E(NOE )=25.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=518.436 E(kin)=48.666 temperature=3.345 | | Etotal =516.259 grad(E)=0.659 E(BOND)=86.113 E(ANGL)=47.765 | | E(DIHE)=48.973 E(IMPR)=14.675 E(VDW )=119.041 E(ELEC)=347.461 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=6.313 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2036.955 E(kin)=7303.529 temperature=501.988 | | Etotal =-9340.484 grad(E)=34.979 E(BOND)=2290.236 E(ANGL)=2002.204 | | E(DIHE)=1448.747 E(IMPR)=242.026 E(VDW )=336.806 E(ELEC)=-15700.105 | | E(HARM)=0.000 E(CDIH)=12.315 E(NCS )=0.000 E(NOE )=27.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2037.536 E(kin)=7268.392 temperature=499.573 | | Etotal =-9305.928 grad(E)=35.246 E(BOND)=2317.554 E(ANGL)=2025.903 | | E(DIHE)=1457.979 E(IMPR)=232.587 E(VDW )=341.657 E(ELEC)=-15719.365 | | E(HARM)=0.000 E(CDIH)=12.848 E(NCS )=0.000 E(NOE )=24.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.581 E(kin)=55.416 temperature=3.809 | | Etotal =65.990 grad(E)=0.509 E(BOND)=48.336 E(ANGL)=41.122 | | E(DIHE)=6.525 E(IMPR)=4.305 E(VDW )=27.683 E(ELEC)=31.474 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=6.255 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-1649.212 E(kin)=7281.197 temperature=500.453 | | Etotal =-8930.409 grad(E)=35.586 E(BOND)=2362.123 E(ANGL)=2004.287 | | E(DIHE)=1504.521 E(IMPR)=229.468 E(VDW )=423.640 E(ELEC)=-15495.289 | | E(HARM)=0.000 E(CDIH)=15.524 E(NCS )=0.000 E(NOE )=25.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=514.602 E(kin)=48.985 temperature=3.367 | | Etotal =512.233 grad(E)=0.657 E(BOND)=85.485 E(ANGL)=47.725 | | E(DIHE)=48.933 E(IMPR)=14.446 E(VDW )=118.071 E(ELEC)=343.966 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=6.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2039.452 E(kin)=7232.688 temperature=497.119 | | Etotal =-9272.139 grad(E)=35.453 E(BOND)=2350.852 E(ANGL)=1956.659 | | E(DIHE)=1468.012 E(IMPR)=232.838 E(VDW )=211.664 E(ELEC)=-15537.068 | | E(HARM)=0.000 E(CDIH)=16.933 E(NCS )=0.000 E(NOE )=27.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2018.102 E(kin)=7274.054 temperature=499.962 | | Etotal =-9292.156 grad(E)=35.320 E(BOND)=2320.073 E(ANGL)=2002.694 | | E(DIHE)=1456.612 E(IMPR)=240.381 E(VDW )=225.593 E(ELEC)=-15575.329 | | E(HARM)=0.000 E(CDIH)=12.703 E(NCS )=0.000 E(NOE )=25.117 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.374 E(kin)=46.066 temperature=3.166 | | Etotal =51.763 grad(E)=0.187 E(BOND)=37.322 E(ANGL)=34.633 | | E(DIHE)=8.146 E(IMPR)=4.896 E(VDW )=50.473 E(ELEC)=47.225 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=4.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1661.932 E(kin)=7280.951 temperature=500.436 | | Etotal =-8942.883 grad(E)=35.577 E(BOND)=2360.673 E(ANGL)=2004.232 | | E(DIHE)=1502.869 E(IMPR)=229.844 E(VDW )=416.811 E(ELEC)=-15498.049 | | E(HARM)=0.000 E(CDIH)=15.427 E(NCS )=0.000 E(NOE )=25.310 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=510.147 E(kin)=48.904 temperature=3.361 | | Etotal =507.725 grad(E)=0.649 E(BOND)=84.632 E(ANGL)=47.335 | | E(DIHE)=48.893 E(IMPR)=14.362 E(VDW )=121.876 E(ELEC)=338.412 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=6.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2045.888 E(kin)=7274.678 temperature=500.005 | | Etotal =-9320.566 grad(E)=35.219 E(BOND)=2252.298 E(ANGL)=2059.976 | | E(DIHE)=1462.863 E(IMPR)=240.733 E(VDW )=237.336 E(ELEC)=-15615.808 | | E(HARM)=0.000 E(CDIH)=12.887 E(NCS )=0.000 E(NOE )=29.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2029.452 E(kin)=7275.203 temperature=500.041 | | Etotal =-9304.655 grad(E)=35.274 E(BOND)=2318.664 E(ANGL)=1986.928 | | E(DIHE)=1470.156 E(IMPR)=233.615 E(VDW )=252.280 E(ELEC)=-15605.152 | | E(HARM)=0.000 E(CDIH)=13.985 E(NCS )=0.000 E(NOE )=24.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.506 E(kin)=37.682 temperature=2.590 | | Etotal =45.643 grad(E)=0.245 E(BOND)=48.924 E(ANGL)=29.301 | | E(DIHE)=6.681 E(IMPR)=7.752 E(VDW )=18.456 E(ELEC)=59.622 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=3.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1674.183 E(kin)=7280.759 temperature=500.423 | | Etotal =-8954.942 grad(E)=35.567 E(BOND)=2359.273 E(ANGL)=2003.655 | | E(DIHE)=1501.779 E(IMPR)=229.970 E(VDW )=411.327 E(ELEC)=-15501.619 | | E(HARM)=0.000 E(CDIH)=15.379 E(NCS )=0.000 E(NOE )=25.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=505.920 E(kin)=48.583 temperature=3.339 | | Etotal =503.466 grad(E)=0.642 E(BOND)=84.026 E(ANGL)=46.949 | | E(DIHE)=48.444 E(IMPR)=14.208 E(VDW )=123.460 E(ELEC)=333.457 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=6.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2086.234 E(kin)=7254.898 temperature=498.645 | | Etotal =-9341.132 grad(E)=35.073 E(BOND)=2262.829 E(ANGL)=2026.643 | | E(DIHE)=1475.777 E(IMPR)=254.880 E(VDW )=167.928 E(ELEC)=-15571.785 | | E(HARM)=0.000 E(CDIH)=23.968 E(NCS )=0.000 E(NOE )=18.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2074.393 E(kin)=7279.669 temperature=500.348 | | Etotal =-9354.062 grad(E)=35.220 E(BOND)=2307.760 E(ANGL)=2022.455 | | E(DIHE)=1452.993 E(IMPR)=237.918 E(VDW )=199.493 E(ELEC)=-15610.095 | | E(HARM)=0.000 E(CDIH)=12.162 E(NCS )=0.000 E(NOE )=23.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.496 E(kin)=38.449 temperature=2.643 | | Etotal =40.205 grad(E)=0.322 E(BOND)=50.001 E(ANGL)=36.050 | | E(DIHE)=10.547 E(IMPR)=12.569 E(VDW )=33.201 E(ELEC)=41.026 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=4.303 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1687.093 E(kin)=7280.724 temperature=500.420 | | Etotal =-8967.817 grad(E)=35.555 E(BOND)=2357.611 E(ANGL)=2004.262 | | E(DIHE)=1500.205 E(IMPR)=230.226 E(VDW )=404.493 E(ELEC)=-15505.118 | | E(HARM)=0.000 E(CDIH)=15.275 E(NCS )=0.000 E(NOE )=25.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=502.700 E(kin)=48.290 temperature=3.319 | | Etotal =500.326 grad(E)=0.637 E(BOND)=83.643 E(ANGL)=46.755 | | E(DIHE)=48.467 E(IMPR)=14.227 E(VDW )=127.228 E(ELEC)=328.677 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=6.143 | | 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 590686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1979.329 E(kin)=7260.466 temperature=499.028 | | Etotal =-9239.795 grad(E)=35.121 E(BOND)=2293.480 E(ANGL)=2002.655 | | E(DIHE)=1456.305 E(IMPR)=221.795 E(VDW )=311.362 E(ELEC)=-15556.687 | | E(HARM)=0.000 E(CDIH)=13.101 E(NCS )=0.000 E(NOE )=18.195 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2024.104 E(kin)=7261.412 temperature=499.093 | | Etotal =-9285.516 grad(E)=35.303 E(BOND)=2310.448 E(ANGL)=2006.413 | | E(DIHE)=1473.101 E(IMPR)=235.962 E(VDW )=201.626 E(ELEC)=-15550.435 | | E(HARM)=0.000 E(CDIH)=14.055 E(NCS )=0.000 E(NOE )=23.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.834 E(kin)=51.641 temperature=3.549 | | Etotal =54.747 grad(E)=0.235 E(BOND)=46.381 E(ANGL)=29.755 | | E(DIHE)=7.178 E(IMPR)=10.234 E(VDW )=49.556 E(ELEC)=38.479 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=2.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1697.624 E(kin)=7280.120 temperature=500.379 | | Etotal =-8977.745 grad(E)=35.548 E(BOND)=2356.137 E(ANGL)=2004.329 | | E(DIHE)=1499.358 E(IMPR)=230.406 E(VDW )=398.154 E(ELEC)=-15506.535 | | E(HARM)=0.000 E(CDIH)=15.237 E(NCS )=0.000 E(NOE )=25.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=498.273 E(kin)=48.514 temperature=3.335 | | Etotal =495.634 grad(E)=0.630 E(BOND)=83.139 E(ANGL)=46.320 | | E(DIHE)=47.953 E(IMPR)=14.155 E(VDW )=130.399 E(ELEC)=323.668 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=6.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1923.472 E(kin)=7282.774 temperature=500.561 | | Etotal =-9206.245 grad(E)=35.350 E(BOND)=2313.777 E(ANGL)=2017.413 | | E(DIHE)=1445.621 E(IMPR)=217.890 E(VDW )=298.536 E(ELEC)=-15536.943 | | E(HARM)=0.000 E(CDIH)=12.067 E(NCS )=0.000 E(NOE )=25.394 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1906.313 E(kin)=7270.079 temperature=499.689 | | Etotal =-9176.392 grad(E)=35.377 E(BOND)=2324.277 E(ANGL)=2022.074 | | E(DIHE)=1445.347 E(IMPR)=230.183 E(VDW )=293.336 E(ELEC)=-15530.774 | | E(HARM)=0.000 E(CDIH)=15.678 E(NCS )=0.000 E(NOE )=23.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.059 E(kin)=39.779 temperature=2.734 | | Etotal =37.866 grad(E)=0.253 E(BOND)=44.489 E(ANGL)=34.380 | | E(DIHE)=10.007 E(IMPR)=9.358 E(VDW )=20.932 E(ELEC)=38.750 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=5.121 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1703.948 E(kin)=7279.816 temperature=500.358 | | Etotal =-8983.764 grad(E)=35.542 E(BOND)=2355.172 E(ANGL)=2004.867 | | E(DIHE)=1497.721 E(IMPR)=230.399 E(VDW )=394.978 E(ELEC)=-15507.269 | | E(HARM)=0.000 E(CDIH)=15.250 E(NCS )=0.000 E(NOE )=25.118 | | 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 1650 steps ----------------------- | E(kin)+E(total)=491.981 E(kin)=48.304 temperature=3.320 | | Etotal =489.297 grad(E)=0.622 E(BOND)=82.416 E(ANGL)=46.104 | | E(DIHE)=48.151 E(IMPR)=14.034 E(VDW )=129.710 E(ELEC)=318.824 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=6.050 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1939.749 E(kin)=7347.273 temperature=504.994 | | Etotal =-9287.022 grad(E)=34.430 E(BOND)=2201.329 E(ANGL)=2081.886 | | E(DIHE)=1471.154 E(IMPR)=230.539 E(VDW )=258.643 E(ELEC)=-15566.462 | | E(HARM)=0.000 E(CDIH)=10.174 E(NCS )=0.000 E(NOE )=25.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1970.342 E(kin)=7275.540 temperature=500.064 | | Etotal =-9245.881 grad(E)=35.250 E(BOND)=2313.439 E(ANGL)=2041.685 | | E(DIHE)=1469.795 E(IMPR)=226.767 E(VDW )=284.661 E(ELEC)=-15628.288 | | E(HARM)=0.000 E(CDIH)=14.799 E(NCS )=0.000 E(NOE )=31.261 | | 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)=41.091 E(kin)=55.875 temperature=3.840 | | Etotal =65.364 grad(E)=0.320 E(BOND)=46.643 E(ANGL)=36.610 | | E(DIHE)=8.743 E(IMPR)=3.615 E(VDW )=27.111 E(ELEC)=46.050 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=7.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1711.783 E(kin)=7279.690 temperature=500.349 | | Etotal =-8991.474 grad(E)=35.534 E(BOND)=2353.944 E(ANGL)=2005.950 | | E(DIHE)=1496.900 E(IMPR)=230.292 E(VDW )=391.733 E(ELEC)=-15510.828 | | E(HARM)=0.000 E(CDIH)=15.237 E(NCS )=0.000 E(NOE )=25.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=486.829 E(kin)=48.549 temperature=3.337 | | Etotal =484.208 grad(E)=0.617 E(BOND)=81.892 E(ANGL)=46.273 | | E(DIHE)=47.696 E(IMPR)=13.853 E(VDW )=129.224 E(ELEC)=314.865 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=6.194 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2042.499 E(kin)=7308.653 temperature=502.340 | | Etotal =-9351.152 grad(E)=35.050 E(BOND)=2271.852 E(ANGL)=2004.531 | | E(DIHE)=1489.842 E(IMPR)=233.991 E(VDW )=277.646 E(ELEC)=-15655.616 | | E(HARM)=0.000 E(CDIH)=17.576 E(NCS )=0.000 E(NOE )=9.026 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1952.334 E(kin)=7287.567 temperature=500.891 | | Etotal =-9239.900 grad(E)=35.395 E(BOND)=2328.400 E(ANGL)=2006.417 | | E(DIHE)=1479.929 E(IMPR)=234.514 E(VDW )=224.694 E(ELEC)=-15552.464 | | E(HARM)=0.000 E(CDIH)=13.593 E(NCS )=0.000 E(NOE )=25.018 | | 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)=59.245 E(kin)=61.722 temperature=4.242 | | Etotal =88.906 grad(E)=0.430 E(BOND)=43.070 E(ANGL)=40.589 | | E(DIHE)=8.269 E(IMPR)=8.506 E(VDW )=27.286 E(ELEC)=80.649 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=9.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1718.656 E(kin)=7279.915 temperature=500.365 | | Etotal =-8998.572 grad(E)=35.530 E(BOND)=2353.214 E(ANGL)=2005.963 | | E(DIHE)=1496.415 E(IMPR)=230.413 E(VDW )=386.960 E(ELEC)=-15512.018 | | E(HARM)=0.000 E(CDIH)=15.190 E(NCS )=0.000 E(NOE )=25.291 | | 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 1750 steps ----------------------- | E(kin)+E(total)=481.598 E(kin)=48.992 temperature=3.367 | | Etotal =479.268 grad(E)=0.613 E(BOND)=81.153 E(ANGL)=46.120 | | E(DIHE)=47.115 E(IMPR)=13.747 E(VDW )=130.451 E(ELEC)=310.711 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=6.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2044.163 E(kin)=7400.107 temperature=508.626 | | Etotal =-9444.270 grad(E)=34.922 E(BOND)=2243.893 E(ANGL)=1982.178 | | E(DIHE)=1479.929 E(IMPR)=216.612 E(VDW )=245.113 E(ELEC)=-15655.779 | | E(HARM)=0.000 E(CDIH)=15.115 E(NCS )=0.000 E(NOE )=28.668 | | 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)=-2058.775 E(kin)=7278.128 temperature=500.242 | | Etotal =-9336.903 grad(E)=35.217 E(BOND)=2317.031 E(ANGL)=2002.770 | | E(DIHE)=1474.364 E(IMPR)=220.560 E(VDW )=306.086 E(ELEC)=-15696.580 | | E(HARM)=0.000 E(CDIH)=13.441 E(NCS )=0.000 E(NOE )=25.426 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.556 E(kin)=46.146 temperature=3.172 | | Etotal =54.390 grad(E)=0.338 E(BOND)=40.886 E(ANGL)=30.563 | | E(DIHE)=8.202 E(IMPR)=4.457 E(VDW )=27.985 E(ELEC)=35.935 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=7.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1728.104 E(kin)=7279.866 temperature=500.361 | | Etotal =-9007.970 grad(E)=35.521 E(BOND)=2352.209 E(ANGL)=2005.874 | | E(DIHE)=1495.802 E(IMPR)=230.139 E(VDW )=384.714 E(ELEC)=-15517.145 | | E(HARM)=0.000 E(CDIH)=15.141 E(NCS )=0.000 E(NOE )=25.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=478.170 E(kin)=48.916 temperature=3.362 | | Etotal =475.910 grad(E)=0.610 E(BOND)=80.528 E(ANGL)=45.763 | | E(DIHE)=46.617 E(IMPR)=13.672 E(VDW )=129.395 E(ELEC)=307.921 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=6.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1965.251 E(kin)=7338.567 temperature=504.396 | | Etotal =-9303.818 grad(E)=35.194 E(BOND)=2221.240 E(ANGL)=2014.816 | | E(DIHE)=1476.528 E(IMPR)=229.516 E(VDW )=280.676 E(ELEC)=-15569.684 | | E(HARM)=0.000 E(CDIH)=16.039 E(NCS )=0.000 E(NOE )=27.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2012.609 E(kin)=7262.753 temperature=499.185 | | Etotal =-9275.362 grad(E)=35.308 E(BOND)=2320.857 E(ANGL)=1992.192 | | E(DIHE)=1481.935 E(IMPR)=223.290 E(VDW )=281.478 E(ELEC)=-15613.451 | | E(HARM)=0.000 E(CDIH)=14.990 E(NCS )=0.000 E(NOE )=23.349 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.471 E(kin)=36.131 temperature=2.483 | | Etotal =47.934 grad(E)=0.263 E(BOND)=44.591 E(ANGL)=33.031 | | E(DIHE)=5.025 E(IMPR)=3.324 E(VDW )=26.472 E(ELEC)=59.849 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=4.433 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-1735.793 E(kin)=7279.403 temperature=500.329 | | Etotal =-9015.197 grad(E)=35.515 E(BOND)=2351.362 E(ANGL)=2005.504 | | E(DIHE)=1495.428 E(IMPR)=229.954 E(VDW )=381.924 E(ELEC)=-15519.748 | | E(HARM)=0.000 E(CDIH)=15.137 E(NCS )=0.000 E(NOE )=25.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=473.950 E(kin)=48.694 temperature=3.347 | | Etotal =471.499 grad(E)=0.604 E(BOND)=79.932 E(ANGL)=45.520 | | E(DIHE)=46.045 E(IMPR)=13.542 E(VDW )=128.802 E(ELEC)=304.292 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=6.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2020.628 E(kin)=7291.272 temperature=501.145 | | Etotal =-9311.900 grad(E)=35.308 E(BOND)=2235.868 E(ANGL)=2011.450 | | E(DIHE)=1493.526 E(IMPR)=233.010 E(VDW )=228.272 E(ELEC)=-15571.426 | | E(HARM)=0.000 E(CDIH)=26.052 E(NCS )=0.000 E(NOE )=31.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1974.478 E(kin)=7281.067 temperature=500.444 | | Etotal =-9255.546 grad(E)=35.448 E(BOND)=2329.900 E(ANGL)=2022.320 | | E(DIHE)=1487.178 E(IMPR)=220.745 E(VDW )=270.153 E(ELEC)=-15628.772 | | E(HARM)=0.000 E(CDIH)=16.866 E(NCS )=0.000 E(NOE )=26.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.276 E(kin)=37.101 temperature=2.550 | | Etotal =45.618 grad(E)=0.174 E(BOND)=37.816 E(ANGL)=34.197 | | E(DIHE)=8.336 E(IMPR)=10.957 E(VDW )=28.695 E(ELEC)=32.310 | | E(HARM)=0.000 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=4.227 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-1742.075 E(kin)=7279.447 temperature=500.332 | | Etotal =-9021.522 grad(E)=35.514 E(BOND)=2350.797 E(ANGL)=2005.947 | | E(DIHE)=1495.211 E(IMPR)=229.712 E(VDW )=378.982 E(ELEC)=-15522.617 | | E(HARM)=0.000 E(CDIH)=15.183 E(NCS )=0.000 E(NOE )=25.264 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=469.250 E(kin)=48.425 temperature=3.328 | | Etotal =466.900 grad(E)=0.597 E(BOND)=79.186 E(ANGL)=45.338 | | E(DIHE)=45.475 E(IMPR)=13.561 E(VDW )=128.433 E(ELEC)=300.813 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=6.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1981.355 E(kin)=7208.411 temperature=495.450 | | Etotal =-9189.766 grad(E)=35.915 E(BOND)=2313.501 E(ANGL)=2066.632 | | E(DIHE)=1469.377 E(IMPR)=213.516 E(VDW )=329.645 E(ELEC)=-15612.631 | | E(HARM)=0.000 E(CDIH)=16.131 E(NCS )=0.000 E(NOE )=14.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1954.904 E(kin)=7268.734 temperature=499.596 | | Etotal =-9223.638 grad(E)=35.524 E(BOND)=2343.291 E(ANGL)=2017.691 | | E(DIHE)=1488.264 E(IMPR)=220.323 E(VDW )=273.927 E(ELEC)=-15607.133 | | E(HARM)=0.000 E(CDIH)=15.003 E(NCS )=0.000 E(NOE )=24.997 | | 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)=31.752 E(kin)=45.197 temperature=3.106 | | Etotal =47.768 grad(E)=0.269 E(BOND)=36.689 E(ANGL)=29.362 | | E(DIHE)=9.650 E(IMPR)=8.343 E(VDW )=30.461 E(ELEC)=29.596 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=5.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1747.532 E(kin)=7279.172 temperature=500.314 | | Etotal =-9026.704 grad(E)=35.514 E(BOND)=2350.605 E(ANGL)=2006.248 | | E(DIHE)=1495.032 E(IMPR)=229.471 E(VDW )=376.289 E(ELEC)=-15524.784 | | E(HARM)=0.000 E(CDIH)=15.178 E(NCS )=0.000 E(NOE )=25.257 | | 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 1950 steps ----------------------- | E(kin)+E(total)=464.443 E(kin)=48.374 temperature=3.325 | | Etotal =462.045 grad(E)=0.590 E(BOND)=78.393 E(ANGL)=45.038 | | E(DIHE)=44.928 E(IMPR)=13.534 E(VDW )=127.952 E(ELEC)=297.270 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=6.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1787.751 E(kin)=7238.103 temperature=497.491 | | Etotal =-9025.854 grad(E)=36.117 E(BOND)=2346.263 E(ANGL)=2104.477 | | E(DIHE)=1494.048 E(IMPR)=222.533 E(VDW )=170.586 E(ELEC)=-15408.675 | | E(HARM)=0.000 E(CDIH)=19.159 E(NCS )=0.000 E(NOE )=25.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1870.443 E(kin)=7252.693 temperature=498.494 | | Etotal =-9123.136 grad(E)=35.672 E(BOND)=2349.241 E(ANGL)=2026.312 | | E(DIHE)=1482.309 E(IMPR)=226.987 E(VDW )=223.411 E(ELEC)=-15467.650 | | E(HARM)=0.000 E(CDIH)=14.579 E(NCS )=0.000 E(NOE )=21.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.103 E(kin)=47.067 temperature=3.235 | | Etotal =84.829 grad(E)=0.347 E(BOND)=45.603 E(ANGL)=38.203 | | E(DIHE)=15.044 E(IMPR)=7.532 E(VDW )=51.032 E(ELEC)=103.893 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=4.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1750.604 E(kin)=7278.510 temperature=500.268 | | Etotal =-9029.115 grad(E)=35.518 E(BOND)=2350.570 E(ANGL)=2006.750 | | E(DIHE)=1494.714 E(IMPR)=229.409 E(VDW )=372.467 E(ELEC)=-15523.355 | | E(HARM)=0.000 E(CDIH)=15.163 E(NCS )=0.000 E(NOE )=25.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=459.160 E(kin)=48.519 temperature=3.335 | | Etotal =456.678 grad(E)=0.586 E(BOND)=77.742 E(ANGL)=44.989 | | E(DIHE)=44.471 E(IMPR)=13.422 E(VDW )=128.830 E(ELEC)=294.125 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=6.255 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4881 SELRPN: 0 atoms have been selected out of 4881 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 4881 SELRPN: 849 atoms have been selected out of 4881 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 4881 SELRPN: 849 atoms have been selected out of 4881 SELRPN: 849 atoms have been selected out of 4881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 95 atoms have been selected out of 4881 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 velocity [A/ps] : 0.00568 0.00274 0.00191 ang. mom. [amu A/ps] : 2322.00131 -88183.74204-165032.00099 kin. ener. [Kcal/mol] : 0.01267 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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 12601 exclusions, 4287 interactions(1-4) and 8314 GB exclusions NBONDS: found 587859 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)=-663.320 E(kin)=7260.483 temperature=499.029 | | Etotal =-7923.803 grad(E)=35.663 E(BOND)=2305.540 E(ANGL)=2162.205 | | E(DIHE)=2490.079 E(IMPR)=311.546 E(VDW )=170.586 E(ELEC)=-15408.675 | | E(HARM)=0.000 E(CDIH)=19.159 E(NCS )=0.000 E(NOE )=25.756 | | 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 587911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-944.595 E(kin)=7338.677 temperature=504.404 | | Etotal =-8283.272 grad(E)=35.269 E(BOND)=2251.210 E(ANGL)=2039.589 | | E(DIHE)=2330.670 E(IMPR)=278.041 E(VDW )=278.044 E(ELEC)=-15511.376 | | E(HARM)=0.000 E(CDIH)=18.703 E(NCS )=0.000 E(NOE )=31.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-866.160 E(kin)=7310.694 temperature=502.480 | | Etotal =-8176.853 grad(E)=35.560 E(BOND)=2318.183 E(ANGL)=2075.868 | | E(DIHE)=2359.869 E(IMPR)=287.415 E(VDW )=212.754 E(ELEC)=-15466.763 | | E(HARM)=0.000 E(CDIH)=13.849 E(NCS )=0.000 E(NOE )=21.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.520 E(kin)=55.576 temperature=3.820 | | Etotal =92.514 grad(E)=0.250 E(BOND)=42.587 E(ANGL)=27.589 | | E(DIHE)=45.849 E(IMPR)=13.832 E(VDW )=32.083 E(ELEC)=48.262 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=4.700 | | 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 588132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1064.633 E(kin)=7343.416 temperature=504.729 | | Etotal =-8408.049 grad(E)=35.113 E(BOND)=2216.902 E(ANGL)=1978.949 | | E(DIHE)=2316.250 E(IMPR)=269.755 E(VDW )=338.260 E(ELEC)=-15557.999 | | E(HARM)=0.000 E(CDIH)=8.503 E(NCS )=0.000 E(NOE )=21.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1007.532 E(kin)=7290.675 temperature=501.104 | | Etotal =-8298.206 grad(E)=35.377 E(BOND)=2300.217 E(ANGL)=2034.146 | | E(DIHE)=2318.469 E(IMPR)=274.308 E(VDW )=274.698 E(ELEC)=-15537.737 | | E(HARM)=0.000 E(CDIH)=15.199 E(NCS )=0.000 E(NOE )=22.495 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.863 E(kin)=51.710 temperature=3.554 | | Etotal =63.812 grad(E)=0.392 E(BOND)=48.825 E(ANGL)=43.945 | | E(DIHE)=18.055 E(IMPR)=16.819 E(VDW )=47.024 E(ELEC)=47.268 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=2.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-936.846 E(kin)=7300.684 temperature=501.792 | | Etotal =-8237.530 grad(E)=35.468 E(BOND)=2309.200 E(ANGL)=2055.007 | | E(DIHE)=2339.169 E(IMPR)=280.861 E(VDW )=243.726 E(ELEC)=-15502.250 | | E(HARM)=0.000 E(CDIH)=14.524 E(NCS )=0.000 E(NOE )=22.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=105.197 E(kin)=54.603 temperature=3.753 | | Etotal =99.985 grad(E)=0.341 E(BOND)=46.685 E(ANGL)=42.206 | | E(DIHE)=40.528 E(IMPR)=16.735 E(VDW )=50.789 E(ELEC)=59.507 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=3.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1082.377 E(kin)=7352.617 temperature=505.362 | | Etotal =-8434.994 grad(E)=34.685 E(BOND)=2216.534 E(ANGL)=1996.782 | | E(DIHE)=2301.841 E(IMPR)=272.532 E(VDW )=364.528 E(ELEC)=-15618.990 | | E(HARM)=0.000 E(CDIH)=12.625 E(NCS )=0.000 E(NOE )=19.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1065.149 E(kin)=7275.522 temperature=500.063 | | Etotal =-8340.671 grad(E)=35.275 E(BOND)=2282.895 E(ANGL)=2017.044 | | E(DIHE)=2298.931 E(IMPR)=261.968 E(VDW )=294.390 E(ELEC)=-15532.767 | | E(HARM)=0.000 E(CDIH)=13.047 E(NCS )=0.000 E(NOE )=23.822 | | 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)=36.776 E(kin)=56.158 temperature=3.860 | | Etotal =63.979 grad(E)=0.337 E(BOND)=35.003 E(ANGL)=36.634 | | E(DIHE)=14.375 E(IMPR)=6.259 E(VDW )=57.611 E(ELEC)=60.670 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=3.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-979.613 E(kin)=7292.297 temperature=501.216 | | Etotal =-8271.910 grad(E)=35.404 E(BOND)=2300.432 E(ANGL)=2042.353 | | E(DIHE)=2325.756 E(IMPR)=274.564 E(VDW )=260.614 E(ELEC)=-15512.422 | | E(HARM)=0.000 E(CDIH)=14.032 E(NCS )=0.000 E(NOE )=22.763 | | 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 150 steps ----------------------- | E(kin)+E(total)=107.176 E(kin)=56.388 temperature=3.876 | | Etotal =101.947 grad(E)=0.352 E(BOND)=44.891 E(ANGL)=44.217 | | E(DIHE)=39.035 E(IMPR)=16.706 E(VDW )=58.279 E(ELEC)=61.601 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=3.790 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-971.747 E(kin)=7303.082 temperature=501.957 | | Etotal =-8274.829 grad(E)=34.857 E(BOND)=2291.639 E(ANGL)=2022.403 | | E(DIHE)=2279.468 E(IMPR)=284.379 E(VDW )=311.007 E(ELEC)=-15503.038 | | E(HARM)=0.000 E(CDIH)=14.069 E(NCS )=0.000 E(NOE )=25.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1020.638 E(kin)=7259.589 temperature=498.968 | | Etotal =-8280.228 grad(E)=35.331 E(BOND)=2296.647 E(ANGL)=2042.984 | | E(DIHE)=2297.137 E(IMPR)=274.822 E(VDW )=310.316 E(ELEC)=-15538.212 | | E(HARM)=0.000 E(CDIH)=14.463 E(NCS )=0.000 E(NOE )=21.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.326 E(kin)=55.333 temperature=3.803 | | Etotal =63.519 grad(E)=0.466 E(BOND)=33.897 E(ANGL)=37.283 | | E(DIHE)=9.528 E(IMPR)=13.724 E(VDW )=24.378 E(ELEC)=52.729 | | E(HARM)=0.000 E(CDIH)=4.793 E(NCS )=0.000 E(NOE )=3.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-989.870 E(kin)=7284.120 temperature=500.654 | | Etotal =-8273.989 grad(E)=35.386 E(BOND)=2299.485 E(ANGL)=2042.510 | | E(DIHE)=2318.601 E(IMPR)=274.628 E(VDW )=273.039 E(ELEC)=-15518.870 | | E(HARM)=0.000 E(CDIH)=14.139 E(NCS )=0.000 E(NOE )=22.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.047 E(kin)=57.885 temperature=3.979 | | Etotal =93.896 grad(E)=0.385 E(BOND)=42.442 E(ANGL)=42.590 | | E(DIHE)=36.319 E(IMPR)=16.013 E(VDW )=56.206 E(ELEC)=60.546 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=3.858 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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 4881 SELRPN: 849 atoms have been selected out of 4881 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 4881 SELRPN: 849 atoms have been selected out of 4881 SELRPN: 849 atoms have been selected out of 4881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 95 atoms have been selected out of 4881 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 velocity [A/ps] : 0.00195 0.02251 -0.00697 ang. mom. [amu A/ps] :-280666.34264-227978.39477 -19456.05945 kin. ener. [Kcal/mol] : 0.16306 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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)=-1257.624 E(kin)=6887.470 temperature=473.391 | | Etotal =-8145.094 grad(E)=34.378 E(BOND)=2248.323 E(ANGL)=2081.702 | | E(DIHE)=2279.468 E(IMPR)=398.130 E(VDW )=311.007 E(ELEC)=-15503.038 | | E(HARM)=0.000 E(CDIH)=14.069 E(NCS )=0.000 E(NOE )=25.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1628.685 E(kin)=6949.338 temperature=477.643 | | Etotal =-8578.023 grad(E)=34.055 E(BOND)=2243.328 E(ANGL)=1934.217 | | E(DIHE)=2314.846 E(IMPR)=300.879 E(VDW )=273.613 E(ELEC)=-15680.858 | | E(HARM)=0.000 E(CDIH)=13.033 E(NCS )=0.000 E(NOE )=22.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1449.705 E(kin)=6958.350 temperature=478.263 | | Etotal =-8408.055 grad(E)=34.426 E(BOND)=2244.224 E(ANGL)=1979.034 | | E(DIHE)=2297.299 E(IMPR)=325.285 E(VDW )=277.609 E(ELEC)=-15567.323 | | E(HARM)=0.000 E(CDIH)=14.727 E(NCS )=0.000 E(NOE )=21.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.803 E(kin)=46.497 temperature=3.196 | | Etotal =122.508 grad(E)=0.339 E(BOND)=44.100 E(ANGL)=44.845 | | E(DIHE)=8.011 E(IMPR)=25.680 E(VDW )=23.313 E(ELEC)=77.119 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=2.704 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1656.246 E(kin)=6869.515 temperature=472.157 | | Etotal =-8525.762 grad(E)=34.184 E(BOND)=2281.529 E(ANGL)=1875.634 | | E(DIHE)=2318.827 E(IMPR)=281.214 E(VDW )=335.899 E(ELEC)=-15662.652 | | E(HARM)=0.000 E(CDIH)=15.098 E(NCS )=0.000 E(NOE )=28.690 | | 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)=-1707.250 E(kin)=6912.397 temperature=475.104 | | Etotal =-8619.647 grad(E)=34.068 E(BOND)=2204.378 E(ANGL)=1907.468 | | E(DIHE)=2318.077 E(IMPR)=311.831 E(VDW )=264.923 E(ELEC)=-15663.187 | | E(HARM)=0.000 E(CDIH)=15.611 E(NCS )=0.000 E(NOE )=21.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.100 E(kin)=52.281 temperature=3.593 | | Etotal =60.609 grad(E)=0.328 E(BOND)=42.341 E(ANGL)=29.124 | | E(DIHE)=5.823 E(IMPR)=14.495 E(VDW )=43.602 E(ELEC)=28.706 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=2.572 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1578.477 E(kin)=6935.374 temperature=476.684 | | Etotal =-8513.851 grad(E)=34.247 E(BOND)=2224.301 E(ANGL)=1943.251 | | E(DIHE)=2307.688 E(IMPR)=318.558 E(VDW )=271.266 E(ELEC)=-15615.255 | | E(HARM)=0.000 E(CDIH)=15.169 E(NCS )=0.000 E(NOE )=21.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.860 E(kin)=54.549 temperature=3.749 | | Etotal =143.296 grad(E)=0.378 E(BOND)=47.600 E(ANGL)=52.058 | | E(DIHE)=12.529 E(IMPR)=21.910 E(VDW )=35.533 E(ELEC)=75.387 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=2.640 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1728.375 E(kin)=6968.602 temperature=478.967 | | Etotal =-8696.976 grad(E)=33.666 E(BOND)=2186.775 E(ANGL)=1955.590 | | E(DIHE)=2307.123 E(IMPR)=309.801 E(VDW )=284.262 E(ELEC)=-15782.394 | | E(HARM)=0.000 E(CDIH)=17.064 E(NCS )=0.000 E(NOE )=24.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1702.368 E(kin)=6921.992 temperature=475.764 | | Etotal =-8624.360 grad(E)=34.033 E(BOND)=2191.364 E(ANGL)=1913.162 | | E(DIHE)=2326.062 E(IMPR)=300.662 E(VDW )=292.896 E(ELEC)=-15687.604 | | E(HARM)=0.000 E(CDIH)=14.858 E(NCS )=0.000 E(NOE )=24.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.933 E(kin)=50.839 temperature=3.494 | | Etotal =58.486 grad(E)=0.414 E(BOND)=50.782 E(ANGL)=30.038 | | E(DIHE)=8.942 E(IMPR)=7.895 E(VDW )=22.931 E(ELEC)=39.672 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=2.171 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1619.774 E(kin)=6930.913 temperature=476.377 | | Etotal =-8550.687 grad(E)=34.176 E(BOND)=2213.322 E(ANGL)=1933.221 | | E(DIHE)=2313.812 E(IMPR)=312.592 E(VDW )=278.476 E(ELEC)=-15639.372 | | E(HARM)=0.000 E(CDIH)=15.065 E(NCS )=0.000 E(NOE )=22.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.120 E(kin)=53.713 temperature=3.692 | | Etotal =132.451 grad(E)=0.404 E(BOND)=51.099 E(ANGL)=48.048 | | E(DIHE)=14.364 E(IMPR)=20.297 E(VDW )=33.481 E(ELEC)=74.004 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=2.882 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1856.463 E(kin)=6903.087 temperature=474.464 | | Etotal =-8759.550 grad(E)=33.775 E(BOND)=2205.481 E(ANGL)=1876.021 | | E(DIHE)=2350.397 E(IMPR)=321.986 E(VDW )=225.468 E(ELEC)=-15773.065 | | E(HARM)=0.000 E(CDIH)=8.653 E(NCS )=0.000 E(NOE )=25.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1788.415 E(kin)=6926.284 temperature=476.059 | | Etotal =-8714.699 grad(E)=33.872 E(BOND)=2177.709 E(ANGL)=1951.487 | | E(DIHE)=2324.625 E(IMPR)=315.374 E(VDW )=299.209 E(ELEC)=-15817.191 | | E(HARM)=0.000 E(CDIH)=11.995 E(NCS )=0.000 E(NOE )=22.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.683 E(kin)=45.447 temperature=3.124 | | Etotal =50.574 grad(E)=0.191 E(BOND)=39.873 E(ANGL)=36.768 | | E(DIHE)=12.281 E(IMPR)=7.582 E(VDW )=38.493 E(ELEC)=33.007 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=3.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1661.934 E(kin)=6929.756 temperature=476.297 | | Etotal =-8591.690 grad(E)=34.100 E(BOND)=2204.419 E(ANGL)=1937.788 | | E(DIHE)=2316.515 E(IMPR)=313.288 E(VDW )=283.659 E(ELEC)=-15683.826 | | E(HARM)=0.000 E(CDIH)=14.298 E(NCS )=0.000 E(NOE )=22.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.828 E(kin)=51.809 temperature=3.561 | | Etotal =137.261 grad(E)=0.385 E(BOND)=50.928 E(ANGL)=46.174 | | E(DIHE)=14.641 E(IMPR)=18.022 E(VDW )=35.941 E(ELEC)=101.531 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=3.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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 4881 SELRPN: 849 atoms have been selected out of 4881 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 4881 SELRPN: 849 atoms have been selected out of 4881 SELRPN: 849 atoms have been selected out of 4881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 95 atoms have been selected out of 4881 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 velocity [A/ps] : -0.00628 0.02414 0.04297 ang. mom. [amu A/ps] : 250315.34901 -79994.16728-367541.47368 kin. ener. [Kcal/mol] : 0.71998 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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)=-2057.394 E(kin)=6561.931 temperature=451.016 | | Etotal =-8619.326 grad(E)=33.360 E(BOND)=2162.946 E(ANGL)=1929.985 | | E(DIHE)=2350.397 E(IMPR)=450.780 E(VDW )=225.468 E(ELEC)=-15773.065 | | E(HARM)=0.000 E(CDIH)=8.653 E(NCS )=0.000 E(NOE )=25.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2385.988 E(kin)=6644.071 temperature=456.662 | | Etotal =-9030.059 grad(E)=33.042 E(BOND)=2128.674 E(ANGL)=1818.947 | | E(DIHE)=2307.743 E(IMPR)=368.301 E(VDW )=362.125 E(ELEC)=-16055.141 | | E(HARM)=0.000 E(CDIH)=11.414 E(NCS )=0.000 E(NOE )=27.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2241.685 E(kin)=6589.283 temperature=452.896 | | Etotal =-8830.968 grad(E)=33.914 E(BOND)=2164.560 E(ANGL)=1920.521 | | E(DIHE)=2321.166 E(IMPR)=376.390 E(VDW )=269.739 E(ELEC)=-15918.941 | | E(HARM)=0.000 E(CDIH)=12.039 E(NCS )=0.000 E(NOE )=23.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.808 E(kin)=60.008 temperature=4.124 | | Etotal =135.130 grad(E)=0.497 E(BOND)=40.355 E(ANGL)=62.308 | | E(DIHE)=11.748 E(IMPR)=22.536 E(VDW )=51.955 E(ELEC)=87.890 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=3.600 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2561.127 E(kin)=6544.307 temperature=449.805 | | Etotal =-9105.433 grad(E)=33.573 E(BOND)=2185.984 E(ANGL)=1898.940 | | E(DIHE)=2292.910 E(IMPR)=342.463 E(VDW )=405.525 E(ELEC)=-16259.190 | | E(HARM)=0.000 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=22.573 | | 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)=-2477.779 E(kin)=6567.973 temperature=451.431 | | Etotal =-9045.752 grad(E)=33.645 E(BOND)=2140.261 E(ANGL)=1848.303 | | E(DIHE)=2299.232 E(IMPR)=333.805 E(VDW )=383.551 E(ELEC)=-16089.475 | | E(HARM)=0.000 E(CDIH)=15.174 E(NCS )=0.000 E(NOE )=23.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.177 E(kin)=52.122 temperature=3.582 | | Etotal =78.011 grad(E)=0.510 E(BOND)=45.907 E(ANGL)=44.946 | | E(DIHE)=5.189 E(IMPR)=12.178 E(VDW )=21.452 E(ELEC)=62.165 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=2.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2359.732 E(kin)=6578.628 temperature=452.164 | | Etotal =-8938.360 grad(E)=33.780 E(BOND)=2152.411 E(ANGL)=1884.412 | | E(DIHE)=2310.199 E(IMPR)=355.097 E(VDW )=326.645 E(ELEC)=-16004.208 | | E(HARM)=0.000 E(CDIH)=13.607 E(NCS )=0.000 E(NOE )=23.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.117 E(kin)=57.204 temperature=3.932 | | Etotal =153.967 grad(E)=0.521 E(BOND)=44.895 E(ANGL)=65.231 | | E(DIHE)=14.239 E(IMPR)=27.955 E(VDW )=69.412 E(ELEC)=114.302 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=2.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2499.059 E(kin)=6531.994 temperature=448.958 | | Etotal =-9031.053 grad(E)=34.166 E(BOND)=2211.775 E(ANGL)=1893.475 | | E(DIHE)=2299.187 E(IMPR)=334.912 E(VDW )=416.279 E(ELEC)=-16224.546 | | E(HARM)=0.000 E(CDIH)=17.255 E(NCS )=0.000 E(NOE )=20.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2489.502 E(kin)=6541.202 temperature=449.591 | | Etotal =-9030.704 grad(E)=33.672 E(BOND)=2136.944 E(ANGL)=1852.676 | | E(DIHE)=2301.532 E(IMPR)=343.167 E(VDW )=381.320 E(ELEC)=-16078.882 | | E(HARM)=0.000 E(CDIH)=12.144 E(NCS )=0.000 E(NOE )=20.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.463 E(kin)=60.304 temperature=4.145 | | Etotal =67.205 grad(E)=0.598 E(BOND)=38.351 E(ANGL)=41.534 | | E(DIHE)=9.995 E(IMPR)=16.778 E(VDW )=28.308 E(ELEC)=64.698 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=2.931 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2402.989 E(kin)=6566.152 temperature=451.306 | | Etotal =-8969.141 grad(E)=33.744 E(BOND)=2147.255 E(ANGL)=1873.833 | | E(DIHE)=2307.310 E(IMPR)=351.121 E(VDW )=344.870 E(ELEC)=-16029.099 | | E(HARM)=0.000 E(CDIH)=13.119 E(NCS )=0.000 E(NOE )=22.450 | | E(COUP)=0.000 E(CARB)=0.000 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)=142.702 E(kin)=60.869 temperature=4.184 | | Etotal =138.580 grad(E)=0.550 E(BOND)=43.442 E(ANGL)=60.296 | | E(DIHE)=13.607 E(IMPR)=25.425 E(VDW )=64.370 E(ELEC)=106.510 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=3.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2605.295 E(kin)=6543.287 temperature=449.735 | | Etotal =-9148.582 grad(E)=33.871 E(BOND)=2198.985 E(ANGL)=1855.314 | | E(DIHE)=2300.917 E(IMPR)=375.502 E(VDW )=381.144 E(ELEC)=-16305.038 | | E(HARM)=0.000 E(CDIH)=15.486 E(NCS )=0.000 E(NOE )=29.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2560.370 E(kin)=6560.711 temperature=450.932 | | Etotal =-9121.081 grad(E)=33.564 E(BOND)=2141.284 E(ANGL)=1852.566 | | E(DIHE)=2287.020 E(IMPR)=346.338 E(VDW )=402.812 E(ELEC)=-16192.847 | | E(HARM)=0.000 E(CDIH)=16.154 E(NCS )=0.000 E(NOE )=25.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.552 E(kin)=46.072 temperature=3.167 | | Etotal =52.346 grad(E)=0.397 E(BOND)=29.568 E(ANGL)=35.645 | | E(DIHE)=7.396 E(IMPR)=13.383 E(VDW )=20.457 E(ELEC)=40.003 | | E(HARM)=0.000 E(CDIH)=4.726 E(NCS )=0.000 E(NOE )=3.862 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2442.334 E(kin)=6564.792 temperature=451.213 | | Etotal =-9007.126 grad(E)=33.699 E(BOND)=2145.762 E(ANGL)=1868.517 | | E(DIHE)=2302.238 E(IMPR)=349.925 E(VDW )=359.356 E(ELEC)=-16070.036 | | E(HARM)=0.000 E(CDIH)=13.878 E(NCS )=0.000 E(NOE )=23.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.751 E(kin)=57.576 temperature=3.957 | | Etotal =139.345 grad(E)=0.522 E(BOND)=40.505 E(ANGL)=55.938 | | E(DIHE)=15.157 E(IMPR)=23.106 E(VDW )=61.981 E(ELEC)=118.050 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=3.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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 4881 SELRPN: 849 atoms have been selected out of 4881 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 4881 SELRPN: 849 atoms have been selected out of 4881 SELRPN: 849 atoms have been selected out of 4881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 95 atoms have been selected out of 4881 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 velocity [A/ps] : 0.06050 0.00113 -0.05830 ang. mom. [amu A/ps] :-268210.77280 235605.01596-111373.40464 kin. ener. [Kcal/mol] : 2.05897 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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)=-2825.708 E(kin)=6157.630 temperature=423.228 | | Etotal =-8983.338 grad(E)=33.578 E(BOND)=2159.109 E(ANGL)=1910.233 | | E(DIHE)=2300.917 E(IMPR)=525.702 E(VDW )=381.144 E(ELEC)=-16305.038 | | E(HARM)=0.000 E(CDIH)=15.486 E(NCS )=0.000 E(NOE )=29.109 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3162.168 E(kin)=6195.286 temperature=425.816 | | Etotal =-9357.454 grad(E)=33.239 E(BOND)=2145.914 E(ANGL)=1724.400 | | E(DIHE)=2306.866 E(IMPR)=363.126 E(VDW )=393.013 E(ELEC)=-16328.976 | | E(HARM)=0.000 E(CDIH)=15.442 E(NCS )=0.000 E(NOE )=22.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3049.675 E(kin)=6226.256 temperature=427.944 | | Etotal =-9275.931 grad(E)=32.963 E(BOND)=2083.722 E(ANGL)=1784.886 | | E(DIHE)=2295.855 E(IMPR)=397.039 E(VDW )=419.827 E(ELEC)=-16292.472 | | E(HARM)=0.000 E(CDIH)=14.176 E(NCS )=0.000 E(NOE )=21.036 | | 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 50 steps ----------------------- | E(kin)+E(total)=102.314 E(kin)=53.370 temperature=3.668 | | Etotal =89.294 grad(E)=0.295 E(BOND)=36.228 E(ANGL)=39.672 | | E(DIHE)=5.356 E(IMPR)=39.684 E(VDW )=23.255 E(ELEC)=31.981 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=4.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3291.775 E(kin)=6228.363 temperature=428.089 | | Etotal =-9520.138 grad(E)=32.506 E(BOND)=1994.424 E(ANGL)=1777.380 | | E(DIHE)=2289.390 E(IMPR)=335.139 E(VDW )=318.704 E(ELEC)=-16272.047 | | E(HARM)=0.000 E(CDIH)=14.170 E(NCS )=0.000 E(NOE )=22.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3245.855 E(kin)=6199.045 temperature=426.074 | | Etotal =-9444.900 grad(E)=32.666 E(BOND)=2044.235 E(ANGL)=1733.135 | | E(DIHE)=2296.444 E(IMPR)=349.897 E(VDW )=382.211 E(ELEC)=-16284.990 | | E(HARM)=0.000 E(CDIH)=12.956 E(NCS )=0.000 E(NOE )=21.211 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.681 E(kin)=47.345 temperature=3.254 | | Etotal =50.080 grad(E)=0.366 E(BOND)=36.387 E(ANGL)=40.448 | | E(DIHE)=9.308 E(IMPR)=14.909 E(VDW )=38.828 E(ELEC)=25.949 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=4.226 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3147.765 E(kin)=6212.651 temperature=427.009 | | Etotal =-9360.416 grad(E)=32.814 E(BOND)=2063.979 E(ANGL)=1759.010 | | E(DIHE)=2296.150 E(IMPR)=373.468 E(VDW )=401.019 E(ELEC)=-16288.731 | | E(HARM)=0.000 E(CDIH)=13.566 E(NCS )=0.000 E(NOE )=21.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.229 E(kin)=52.250 temperature=3.591 | | Etotal =111.258 grad(E)=0.364 E(BOND)=41.328 E(ANGL)=47.692 | | E(DIHE)=7.600 E(IMPR)=38.133 E(VDW )=37.121 E(ELEC)=29.361 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=4.420 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3339.020 E(kin)=6202.596 temperature=426.318 | | Etotal =-9541.616 grad(E)=32.596 E(BOND)=2066.154 E(ANGL)=1735.876 | | E(DIHE)=2304.686 E(IMPR)=354.284 E(VDW )=384.585 E(ELEC)=-16416.361 | | E(HARM)=0.000 E(CDIH)=11.590 E(NCS )=0.000 E(NOE )=17.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3345.770 E(kin)=6188.985 temperature=425.383 | | Etotal =-9534.756 grad(E)=32.512 E(BOND)=2039.539 E(ANGL)=1733.894 | | E(DIHE)=2299.626 E(IMPR)=328.138 E(VDW )=384.065 E(ELEC)=-16356.360 | | E(HARM)=0.000 E(CDIH)=13.296 E(NCS )=0.000 E(NOE )=23.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.476 E(kin)=33.307 temperature=2.289 | | Etotal =42.641 grad(E)=0.218 E(BOND)=36.219 E(ANGL)=36.262 | | E(DIHE)=7.413 E(IMPR)=12.209 E(VDW )=27.366 E(ELEC)=54.244 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=4.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3213.767 E(kin)=6204.762 temperature=426.467 | | Etotal =-9418.529 grad(E)=32.714 E(BOND)=2055.832 E(ANGL)=1750.638 | | E(DIHE)=2297.308 E(IMPR)=358.358 E(VDW )=395.368 E(ELEC)=-16311.274 | | E(HARM)=0.000 E(CDIH)=13.476 E(NCS )=0.000 E(NOE )=21.764 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.599 E(kin)=48.107 temperature=3.307 | | Etotal =124.951 grad(E)=0.353 E(BOND)=41.336 E(ANGL)=45.769 | | E(DIHE)=7.714 E(IMPR)=38.415 E(VDW )=35.102 E(ELEC)=50.713 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=4.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3294.298 E(kin)=6253.438 temperature=429.813 | | Etotal =-9547.736 grad(E)=32.305 E(BOND)=2067.463 E(ANGL)=1710.871 | | E(DIHE)=2290.239 E(IMPR)=379.890 E(VDW )=394.858 E(ELEC)=-16430.995 | | E(HARM)=0.000 E(CDIH)=19.615 E(NCS )=0.000 E(NOE )=20.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3356.582 E(kin)=6178.137 temperature=424.637 | | Etotal =-9534.719 grad(E)=32.518 E(BOND)=2039.065 E(ANGL)=1763.215 | | E(DIHE)=2303.038 E(IMPR)=352.684 E(VDW )=373.101 E(ELEC)=-16401.289 | | E(HARM)=0.000 E(CDIH)=11.870 E(NCS )=0.000 E(NOE )=23.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.280 E(kin)=43.351 temperature=2.980 | | Etotal =64.085 grad(E)=0.287 E(BOND)=38.080 E(ANGL)=50.190 | | E(DIHE)=10.605 E(IMPR)=12.463 E(VDW )=43.819 E(ELEC)=32.872 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=3.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3249.471 E(kin)=6198.106 temperature=426.010 | | Etotal =-9447.577 grad(E)=32.665 E(BOND)=2051.640 E(ANGL)=1753.782 | | E(DIHE)=2298.741 E(IMPR)=356.939 E(VDW )=389.801 E(ELEC)=-16333.778 | | E(HARM)=0.000 E(CDIH)=13.075 E(NCS )=0.000 E(NOE )=22.222 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.993 E(kin)=48.358 temperature=3.324 | | Etotal =123.562 grad(E)=0.348 E(BOND)=41.192 E(ANGL)=47.229 | | E(DIHE)=8.883 E(IMPR)=33.936 E(VDW )=38.692 E(ELEC)=60.978 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=4.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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 4881 SELRPN: 849 atoms have been selected out of 4881 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 4881 SELRPN: 849 atoms have been selected out of 4881 SELRPN: 849 atoms have been selected out of 4881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 95 atoms have been selected out of 4881 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 velocity [A/ps] : -0.01299 0.00672 -0.00692 ang. mom. [amu A/ps] : 63833.77225 36632.78621 60375.17394 kin. ener. [Kcal/mol] : 0.07637 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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)=-3524.853 E(kin)=5857.218 temperature=402.580 | | Etotal =-9382.071 grad(E)=32.060 E(BOND)=2028.590 E(ANGL)=1763.454 | | E(DIHE)=2290.239 E(IMPR)=531.847 E(VDW )=394.858 E(ELEC)=-16430.995 | | E(HARM)=0.000 E(CDIH)=19.615 E(NCS )=0.000 E(NOE )=20.323 | | 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 599789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4001.197 E(kin)=5880.775 temperature=404.199 | | Etotal =-9881.972 grad(E)=31.287 E(BOND)=1965.050 E(ANGL)=1588.546 | | E(DIHE)=2290.900 E(IMPR)=353.522 E(VDW )=445.319 E(ELEC)=-16566.364 | | E(HARM)=0.000 E(CDIH)=20.290 E(NCS )=0.000 E(NOE )=20.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3814.895 E(kin)=5879.176 temperature=404.089 | | Etotal =-9694.071 grad(E)=31.469 E(BOND)=1969.968 E(ANGL)=1665.253 | | E(DIHE)=2302.512 E(IMPR)=393.140 E(VDW )=430.468 E(ELEC)=-16492.334 | | E(HARM)=0.000 E(CDIH)=14.937 E(NCS )=0.000 E(NOE )=21.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.402 E(kin)=36.151 temperature=2.485 | | Etotal =130.708 grad(E)=0.277 E(BOND)=34.713 E(ANGL)=62.978 | | E(DIHE)=7.832 E(IMPR)=42.120 E(VDW )=25.204 E(ELEC)=39.359 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=4.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4227.293 E(kin)=5833.635 temperature=400.959 | | Etotal =-10060.928 grad(E)=30.780 E(BOND)=2001.731 E(ANGL)=1543.168 | | E(DIHE)=2306.573 E(IMPR)=332.041 E(VDW )=472.518 E(ELEC)=-16751.691 | | E(HARM)=0.000 E(CDIH)=10.085 E(NCS )=0.000 E(NOE )=24.647 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4175.540 E(kin)=5845.256 temperature=401.757 | | Etotal =-10020.796 grad(E)=30.995 E(BOND)=1935.718 E(ANGL)=1605.445 | | E(DIHE)=2299.150 E(IMPR)=350.826 E(VDW )=440.497 E(ELEC)=-16687.803 | | E(HARM)=0.000 E(CDIH)=12.912 E(NCS )=0.000 E(NOE )=22.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.087 E(kin)=45.895 temperature=3.154 | | Etotal =72.021 grad(E)=0.251 E(BOND)=40.126 E(ANGL)=26.479 | | E(DIHE)=9.443 E(IMPR)=9.171 E(VDW )=40.792 E(ELEC)=76.773 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=4.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3995.217 E(kin)=5862.216 temperature=402.923 | | Etotal =-9857.434 grad(E)=31.232 E(BOND)=1952.843 E(ANGL)=1635.349 | | E(DIHE)=2300.831 E(IMPR)=371.983 E(VDW )=435.483 E(ELEC)=-16590.069 | | E(HARM)=0.000 E(CDIH)=13.925 E(NCS )=0.000 E(NOE )=22.222 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=215.840 E(kin)=44.657 temperature=3.069 | | Etotal =194.482 grad(E)=0.355 E(BOND)=41.241 E(ANGL)=56.815 | | E(DIHE)=8.836 E(IMPR)=37.104 E(VDW )=34.274 E(ELEC)=115.212 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=4.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4221.499 E(kin)=5861.123 temperature=402.848 | | Etotal =-10082.621 grad(E)=30.753 E(BOND)=1941.076 E(ANGL)=1594.676 | | E(DIHE)=2296.914 E(IMPR)=340.590 E(VDW )=452.519 E(ELEC)=-16744.371 | | E(HARM)=0.000 E(CDIH)=14.620 E(NCS )=0.000 E(NOE )=21.354 | | 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)=-4235.594 E(kin)=5819.826 temperature=400.009 | | Etotal =-10055.419 grad(E)=30.950 E(BOND)=1929.143 E(ANGL)=1598.210 | | E(DIHE)=2301.730 E(IMPR)=337.456 E(VDW )=440.977 E(ELEC)=-16695.600 | | E(HARM)=0.000 E(CDIH)=10.776 E(NCS )=0.000 E(NOE )=21.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.016 E(kin)=35.468 temperature=2.438 | | Etotal =36.433 grad(E)=0.210 E(BOND)=39.183 E(ANGL)=22.804 | | E(DIHE)=6.612 E(IMPR)=8.746 E(VDW )=18.018 E(ELEC)=40.450 | | E(HARM)=0.000 E(CDIH)=3.296 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4075.343 E(kin)=5848.086 temperature=401.952 | | Etotal =-9923.429 grad(E)=31.138 E(BOND)=1944.943 E(ANGL)=1622.969 | | E(DIHE)=2301.131 E(IMPR)=360.474 E(VDW )=437.314 E(ELEC)=-16625.246 | | E(HARM)=0.000 E(CDIH)=12.875 E(NCS )=0.000 E(NOE )=22.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=209.675 E(kin)=46.348 temperature=3.186 | | Etotal =185.388 grad(E)=0.341 E(BOND)=42.077 E(ANGL)=51.301 | | E(DIHE)=8.173 E(IMPR)=34.759 E(VDW )=29.968 E(ELEC)=108.947 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=4.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4216.101 E(kin)=5745.931 temperature=394.931 | | Etotal =-9962.033 grad(E)=31.168 E(BOND)=1943.399 E(ANGL)=1616.303 | | E(DIHE)=2309.652 E(IMPR)=363.879 E(VDW )=375.045 E(ELEC)=-16606.080 | | E(HARM)=0.000 E(CDIH)=10.623 E(NCS )=0.000 E(NOE )=25.147 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4218.385 E(kin)=5816.809 temperature=399.802 | | Etotal =-10035.194 grad(E)=30.988 E(BOND)=1921.907 E(ANGL)=1590.071 | | E(DIHE)=2303.210 E(IMPR)=363.564 E(VDW )=430.035 E(ELEC)=-16683.779 | | E(HARM)=0.000 E(CDIH)=11.905 E(NCS )=0.000 E(NOE )=27.895 | | 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)=17.017 E(kin)=37.681 temperature=2.590 | | Etotal =38.775 grad(E)=0.193 E(BOND)=43.076 E(ANGL)=35.789 | | E(DIHE)=7.904 E(IMPR)=13.527 E(VDW )=35.870 E(ELEC)=54.273 | | E(HARM)=0.000 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=5.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4111.103 E(kin)=5840.267 temperature=401.414 | | Etotal =-9951.370 grad(E)=31.100 E(BOND)=1939.184 E(ANGL)=1614.745 | | E(DIHE)=2301.650 E(IMPR)=361.246 E(VDW )=435.494 E(ELEC)=-16639.879 | | E(HARM)=0.000 E(CDIH)=12.633 E(NCS )=0.000 E(NOE )=23.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.046 E(kin)=46.363 temperature=3.187 | | Etotal =168.803 grad(E)=0.317 E(BOND)=43.488 E(ANGL)=49.970 | | E(DIHE)=8.157 E(IMPR)=30.882 E(VDW )=31.704 E(ELEC)=101.395 | | E(HARM)=0.000 E(CDIH)=3.936 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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 4881 SELRPN: 849 atoms have been selected out of 4881 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 4881 SELRPN: 849 atoms have been selected out of 4881 SELRPN: 849 atoms have been selected out of 4881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 95 atoms have been selected out of 4881 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 velocity [A/ps] : -0.01521 0.06386 0.04862 ang. mom. [amu A/ps] : 66229.72956-104746.53515-123758.48375 kin. ener. [Kcal/mol] : 1.94621 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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)=-4300.687 E(kin)=5501.491 temperature=378.130 | | Etotal =-9802.178 grad(E)=31.032 E(BOND)=1910.826 E(ANGL)=1663.179 | | E(DIHE)=2309.652 E(IMPR)=509.431 E(VDW )=375.045 E(ELEC)=-16606.080 | | E(HARM)=0.000 E(CDIH)=10.623 E(NCS )=0.000 E(NOE )=25.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4808.954 E(kin)=5534.860 temperature=380.423 | | Etotal =-10343.814 grad(E)=29.706 E(BOND)=1879.238 E(ANGL)=1494.628 | | E(DIHE)=2302.961 E(IMPR)=362.020 E(VDW )=419.940 E(ELEC)=-16834.806 | | E(HARM)=0.000 E(CDIH)=8.800 E(NCS )=0.000 E(NOE )=23.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4614.568 E(kin)=5518.777 temperature=379.318 | | Etotal =-10133.344 grad(E)=30.224 E(BOND)=1864.476 E(ANGL)=1551.714 | | E(DIHE)=2316.638 E(IMPR)=397.872 E(VDW )=388.098 E(ELEC)=-16690.873 | | E(HARM)=0.000 E(CDIH)=12.688 E(NCS )=0.000 E(NOE )=26.043 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.104 E(kin)=43.912 temperature=3.018 | | Etotal =121.821 grad(E)=0.339 E(BOND)=38.732 E(ANGL)=35.337 | | E(DIHE)=8.909 E(IMPR)=28.022 E(VDW )=30.913 E(ELEC)=84.718 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=4.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4985.461 E(kin)=5407.911 temperature=371.698 | | Etotal =-10393.372 grad(E)=29.816 E(BOND)=1870.881 E(ANGL)=1464.147 | | E(DIHE)=2304.838 E(IMPR)=367.857 E(VDW )=478.097 E(ELEC)=-16923.342 | | E(HARM)=0.000 E(CDIH)=19.196 E(NCS )=0.000 E(NOE )=24.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4895.513 E(kin)=5474.277 temperature=376.259 | | Etotal =-10369.790 grad(E)=29.837 E(BOND)=1834.699 E(ANGL)=1519.616 | | E(DIHE)=2302.591 E(IMPR)=372.092 E(VDW )=465.839 E(ELEC)=-16901.067 | | E(HARM)=0.000 E(CDIH)=12.262 E(NCS )=0.000 E(NOE )=24.180 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.622 E(kin)=37.236 temperature=2.559 | | Etotal =59.190 grad(E)=0.166 E(BOND)=28.337 E(ANGL)=29.829 | | E(DIHE)=11.162 E(IMPR)=13.005 E(VDW )=21.660 E(ELEC)=43.060 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=2.779 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4755.040 E(kin)=5496.527 temperature=377.788 | | Etotal =-10251.567 grad(E)=30.031 E(BOND)=1849.587 E(ANGL)=1535.665 | | E(DIHE)=2309.614 E(IMPR)=384.982 E(VDW )=426.968 E(ELEC)=-16795.970 | | E(HARM)=0.000 E(CDIH)=12.475 E(NCS )=0.000 E(NOE )=25.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.101 E(kin)=46.395 temperature=3.189 | | Etotal =152.146 grad(E)=0.330 E(BOND)=37.057 E(ANGL)=36.425 | | E(DIHE)=12.301 E(IMPR)=25.364 E(VDW )=47.152 E(ELEC)=124.744 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=4.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5017.616 E(kin)=5452.069 temperature=374.733 | | Etotal =-10469.685 grad(E)=29.722 E(BOND)=1806.183 E(ANGL)=1516.896 | | E(DIHE)=2288.470 E(IMPR)=342.502 E(VDW )=494.021 E(ELEC)=-16941.954 | | E(HARM)=0.000 E(CDIH)=7.528 E(NCS )=0.000 E(NOE )=16.668 | | 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)=-4976.000 E(kin)=5461.150 temperature=375.357 | | Etotal =-10437.151 grad(E)=29.718 E(BOND)=1823.415 E(ANGL)=1502.105 | | E(DIHE)=2302.167 E(IMPR)=359.249 E(VDW )=500.946 E(ELEC)=-16960.222 | | E(HARM)=0.000 E(CDIH)=11.721 E(NCS )=0.000 E(NOE )=23.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.239 E(kin)=36.566 temperature=2.513 | | Etotal =51.627 grad(E)=0.112 E(BOND)=37.271 E(ANGL)=25.947 | | E(DIHE)=6.731 E(IMPR)=11.069 E(VDW )=15.444 E(ELEC)=47.627 | | E(HARM)=0.000 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=4.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4828.694 E(kin)=5484.735 temperature=376.978 | | Etotal =-10313.428 grad(E)=29.926 E(BOND)=1840.863 E(ANGL)=1524.478 | | E(DIHE)=2307.132 E(IMPR)=376.404 E(VDW )=451.628 E(ELEC)=-16850.721 | | E(HARM)=0.000 E(CDIH)=12.224 E(NCS )=0.000 E(NOE )=24.564 | | 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 150 steps ----------------------- | E(kin)+E(total)=178.917 E(kin)=46.463 temperature=3.193 | | Etotal =154.837 grad(E)=0.314 E(BOND)=39.125 E(ANGL)=36.868 | | E(DIHE)=11.327 E(IMPR)=24.837 E(VDW )=52.705 E(ELEC)=130.864 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=4.412 | | 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 603706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4986.863 E(kin)=5488.913 temperature=377.265 | | Etotal =-10475.776 grad(E)=29.710 E(BOND)=1815.240 E(ANGL)=1515.702 | | E(DIHE)=2290.447 E(IMPR)=360.708 E(VDW )=444.784 E(ELEC)=-16937.959 | | E(HARM)=0.000 E(CDIH)=14.164 E(NCS )=0.000 E(NOE )=21.137 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5010.613 E(kin)=5453.176 temperature=374.809 | | Etotal =-10463.789 grad(E)=29.709 E(BOND)=1823.395 E(ANGL)=1523.882 | | E(DIHE)=2302.755 E(IMPR)=350.532 E(VDW )=507.206 E(ELEC)=-17000.648 | | E(HARM)=0.000 E(CDIH)=12.092 E(NCS )=0.000 E(NOE )=16.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.547 E(kin)=26.810 temperature=1.843 | | Etotal =28.579 grad(E)=0.129 E(BOND)=29.326 E(ANGL)=22.343 | | E(DIHE)=10.710 E(IMPR)=12.350 E(VDW )=23.757 E(ELEC)=46.782 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=2.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4874.173 E(kin)=5476.845 temperature=376.436 | | Etotal =-10351.018 grad(E)=29.872 E(BOND)=1836.496 E(ANGL)=1524.329 | | E(DIHE)=2306.038 E(IMPR)=369.936 E(VDW )=465.522 E(ELEC)=-16888.203 | | E(HARM)=0.000 E(CDIH)=12.191 E(NCS )=0.000 E(NOE )=22.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.973 E(kin)=44.559 temperature=3.063 | | Etotal =149.747 grad(E)=0.294 E(BOND)=37.687 E(ANGL)=33.827 | | E(DIHE)=11.336 E(IMPR)=25.026 E(VDW )=52.950 E(ELEC)=132.687 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=5.179 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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 4881 SELRPN: 849 atoms have been selected out of 4881 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 4881 SELRPN: 849 atoms have been selected out of 4881 SELRPN: 849 atoms have been selected out of 4881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 95 atoms have been selected out of 4881 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 velocity [A/ps] : 0.02056 -0.00978 -0.02666 ang. mom. [amu A/ps] : -82549.26577 71193.68946 -60694.79972 kin. ener. [Kcal/mol] : 0.35839 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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)=-5167.568 E(kin)=5147.123 temperature=353.773 | | Etotal =-10314.691 grad(E)=29.690 E(BOND)=1783.869 E(ANGL)=1563.875 | | E(DIHE)=2290.447 E(IMPR)=504.992 E(VDW )=444.784 E(ELEC)=-16937.959 | | E(HARM)=0.000 E(CDIH)=14.164 E(NCS )=0.000 E(NOE )=21.137 | | 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 604971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5664.056 E(kin)=5124.529 temperature=352.220 | | Etotal =-10788.586 grad(E)=28.880 E(BOND)=1754.982 E(ANGL)=1411.860 | | E(DIHE)=2296.714 E(IMPR)=354.346 E(VDW )=463.080 E(ELEC)=-17106.920 | | E(HARM)=0.000 E(CDIH)=13.439 E(NCS )=0.000 E(NOE )=23.913 | | 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)=-5457.802 E(kin)=5152.789 temperature=354.163 | | Etotal =-10610.591 grad(E)=29.261 E(BOND)=1786.418 E(ANGL)=1467.788 | | E(DIHE)=2309.267 E(IMPR)=384.386 E(VDW )=450.452 E(ELEC)=-17044.308 | | E(HARM)=0.000 E(CDIH)=13.865 E(NCS )=0.000 E(NOE )=21.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.595 E(kin)=35.154 temperature=2.416 | | Etotal =138.165 grad(E)=0.276 E(BOND)=32.353 E(ANGL)=44.060 | | E(DIHE)=13.202 E(IMPR)=36.689 E(VDW )=18.230 E(ELEC)=54.205 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=3.430 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5739.839 E(kin)=5218.383 temperature=358.671 | | Etotal =-10958.222 grad(E)=28.427 E(BOND)=1729.077 E(ANGL)=1376.619 | | E(DIHE)=2319.997 E(IMPR)=333.163 E(VDW )=493.556 E(ELEC)=-17244.102 | | E(HARM)=0.000 E(CDIH)=12.120 E(NCS )=0.000 E(NOE )=21.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5709.867 E(kin)=5103.130 temperature=350.749 | | Etotal =-10812.997 grad(E)=28.952 E(BOND)=1760.748 E(ANGL)=1396.505 | | E(DIHE)=2310.165 E(IMPR)=365.148 E(VDW )=510.108 E(ELEC)=-17191.820 | | E(HARM)=0.000 E(CDIH)=12.911 E(NCS )=0.000 E(NOE )=23.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.811 E(kin)=34.518 temperature=2.373 | | Etotal =35.639 grad(E)=0.207 E(BOND)=25.867 E(ANGL)=25.109 | | E(DIHE)=6.122 E(IMPR)=18.668 E(VDW )=30.566 E(ELEC)=26.522 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=3.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5583.835 E(kin)=5127.960 temperature=352.456 | | Etotal =-10711.794 grad(E)=29.107 E(BOND)=1773.583 E(ANGL)=1432.147 | | E(DIHE)=2309.716 E(IMPR)=374.767 E(VDW )=480.280 E(ELEC)=-17118.064 | | E(HARM)=0.000 E(CDIH)=13.388 E(NCS )=0.000 E(NOE )=22.389 | | 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 100 steps ----------------------- | E(kin)+E(total)=166.659 E(kin)=42.781 temperature=2.940 | | Etotal =142.905 grad(E)=0.289 E(BOND)=31.979 E(ANGL)=50.558 | | E(DIHE)=10.300 E(IMPR)=30.656 E(VDW )=39.026 E(ELEC)=85.210 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=3.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5772.665 E(kin)=5101.546 temperature=350.641 | | Etotal =-10874.212 grad(E)=28.801 E(BOND)=1762.121 E(ANGL)=1401.060 | | E(DIHE)=2292.970 E(IMPR)=362.408 E(VDW )=607.060 E(ELEC)=-17333.165 | | E(HARM)=0.000 E(CDIH)=12.772 E(NCS )=0.000 E(NOE )=20.564 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5790.268 E(kin)=5093.735 temperature=350.104 | | Etotal =-10884.003 grad(E)=28.895 E(BOND)=1763.379 E(ANGL)=1407.514 | | E(DIHE)=2304.024 E(IMPR)=346.443 E(VDW )=570.179 E(ELEC)=-17311.238 | | E(HARM)=0.000 E(CDIH)=11.765 E(NCS )=0.000 E(NOE )=23.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.881 E(kin)=32.325 temperature=2.222 | | Etotal =32.906 grad(E)=0.185 E(BOND)=24.849 E(ANGL)=24.947 | | E(DIHE)=11.638 E(IMPR)=13.522 E(VDW )=28.344 E(ELEC)=25.405 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=3.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5652.646 E(kin)=5116.551 temperature=351.672 | | Etotal =-10769.197 grad(E)=29.036 E(BOND)=1770.182 E(ANGL)=1423.936 | | E(DIHE)=2307.818 E(IMPR)=365.326 E(VDW )=510.246 E(ELEC)=-17182.455 | | E(HARM)=0.000 E(CDIH)=12.847 E(NCS )=0.000 E(NOE )=22.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.611 E(kin)=42.764 temperature=2.939 | | Etotal =143.407 grad(E)=0.277 E(BOND)=30.179 E(ANGL)=45.237 | | E(DIHE)=11.094 E(IMPR)=29.424 E(VDW )=55.490 E(ELEC)=115.534 | | E(HARM)=0.000 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=3.626 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5917.361 E(kin)=5083.053 temperature=349.369 | | Etotal =-11000.414 grad(E)=29.037 E(BOND)=1768.090 E(ANGL)=1400.865 | | E(DIHE)=2286.418 E(IMPR)=340.472 E(VDW )=618.127 E(ELEC)=-17448.729 | | E(HARM)=0.000 E(CDIH)=8.659 E(NCS )=0.000 E(NOE )=25.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5865.220 E(kin)=5110.546 temperature=351.259 | | Etotal =-10975.766 grad(E)=28.846 E(BOND)=1764.735 E(ANGL)=1402.934 | | E(DIHE)=2293.420 E(IMPR)=351.312 E(VDW )=621.488 E(ELEC)=-17451.296 | | E(HARM)=0.000 E(CDIH)=12.007 E(NCS )=0.000 E(NOE )=29.634 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.076 E(kin)=34.761 temperature=2.389 | | Etotal =60.362 grad(E)=0.228 E(BOND)=25.480 E(ANGL)=24.802 | | E(DIHE)=8.167 E(IMPR)=10.036 E(VDW )=8.289 E(ELEC)=41.673 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=5.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5705.789 E(kin)=5115.050 temperature=351.569 | | Etotal =-10820.839 grad(E)=28.989 E(BOND)=1768.820 E(ANGL)=1418.685 | | E(DIHE)=2304.219 E(IMPR)=361.822 E(VDW )=538.057 E(ELEC)=-17249.666 | | E(HARM)=0.000 E(CDIH)=12.637 E(NCS )=0.000 E(NOE )=24.586 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.400 E(kin)=40.992 temperature=2.818 | | Etotal =156.000 grad(E)=0.278 E(BOND)=29.171 E(ANGL)=42.087 | | E(DIHE)=12.159 E(IMPR)=26.671 E(VDW )=68.167 E(ELEC)=154.909 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=5.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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 4881 SELRPN: 849 atoms have been selected out of 4881 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 4881 SELRPN: 849 atoms have been selected out of 4881 SELRPN: 849 atoms have been selected out of 4881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 95 atoms have been selected out of 4881 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 velocity [A/ps] : -0.02190 -0.01254 -0.03432 ang. mom. [amu A/ps] :-138421.74166 -56332.77054 64335.30144 kin. ener. [Kcal/mol] : 0.52932 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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)=-6042.829 E(kin)=4808.689 temperature=330.512 | | Etotal =-10851.518 grad(E)=29.122 E(BOND)=1738.278 E(ANGL)=1443.384 | | E(DIHE)=2286.418 E(IMPR)=476.660 E(VDW )=618.127 E(ELEC)=-17448.729 | | E(HARM)=0.000 E(CDIH)=8.659 E(NCS )=0.000 E(NOE )=25.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6499.523 E(kin)=4737.918 temperature=325.648 | | Etotal =-11237.441 grad(E)=28.577 E(BOND)=1706.168 E(ANGL)=1336.953 | | E(DIHE)=2293.033 E(IMPR)=360.990 E(VDW )=600.200 E(ELEC)=-17567.452 | | E(HARM)=0.000 E(CDIH)=16.238 E(NCS )=0.000 E(NOE )=16.430 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6377.921 E(kin)=4783.596 temperature=328.787 | | Etotal =-11161.517 grad(E)=28.439 E(BOND)=1717.405 E(ANGL)=1371.443 | | E(DIHE)=2293.933 E(IMPR)=359.111 E(VDW )=585.452 E(ELEC)=-17527.775 | | E(HARM)=0.000 E(CDIH)=11.050 E(NCS )=0.000 E(NOE )=27.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.255 E(kin)=54.797 temperature=3.766 | | Etotal =93.443 grad(E)=0.256 E(BOND)=40.945 E(ANGL)=27.685 | | E(DIHE)=6.910 E(IMPR)=25.879 E(VDW )=16.393 E(ELEC)=42.031 | | E(HARM)=0.000 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=5.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6600.444 E(kin)=4675.375 temperature=321.349 | | Etotal =-11275.819 grad(E)=28.559 E(BOND)=1732.093 E(ANGL)=1374.778 | | E(DIHE)=2301.812 E(IMPR)=340.126 E(VDW )=655.520 E(ELEC)=-17713.063 | | E(HARM)=0.000 E(CDIH)=6.919 E(NCS )=0.000 E(NOE )=25.995 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6565.032 E(kin)=4739.545 temperature=325.759 | | Etotal =-11304.577 grad(E)=28.180 E(BOND)=1699.173 E(ANGL)=1341.006 | | E(DIHE)=2303.276 E(IMPR)=327.186 E(VDW )=623.533 E(ELEC)=-17637.665 | | E(HARM)=0.000 E(CDIH)=11.764 E(NCS )=0.000 E(NOE )=27.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.269 E(kin)=31.000 temperature=2.131 | | Etotal =33.907 grad(E)=0.246 E(BOND)=34.746 E(ANGL)=24.428 | | E(DIHE)=10.094 E(IMPR)=11.976 E(VDW )=25.056 E(ELEC)=36.688 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=5.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6471.477 E(kin)=4761.570 temperature=327.273 | | Etotal =-11233.047 grad(E)=28.309 E(BOND)=1708.289 E(ANGL)=1356.224 | | E(DIHE)=2298.604 E(IMPR)=343.149 E(VDW )=604.493 E(ELEC)=-17582.720 | | E(HARM)=0.000 E(CDIH)=11.407 E(NCS )=0.000 E(NOE )=27.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.385 E(kin)=49.669 temperature=3.414 | | Etotal =100.285 grad(E)=0.282 E(BOND)=39.051 E(ANGL)=30.219 | | E(DIHE)=9.830 E(IMPR)=25.717 E(VDW )=28.475 E(ELEC)=67.640 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=5.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6717.625 E(kin)=4742.050 temperature=325.932 | | Etotal =-11459.674 grad(E)=27.824 E(BOND)=1697.035 E(ANGL)=1343.047 | | E(DIHE)=2289.195 E(IMPR)=350.226 E(VDW )=700.724 E(ELEC)=-17873.715 | | E(HARM)=0.000 E(CDIH)=12.541 E(NCS )=0.000 E(NOE )=21.273 | | 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)=-6648.156 E(kin)=4743.749 temperature=326.048 | | Etotal =-11391.905 grad(E)=28.044 E(BOND)=1688.086 E(ANGL)=1326.310 | | E(DIHE)=2300.700 E(IMPR)=340.990 E(VDW )=687.965 E(ELEC)=-17771.213 | | E(HARM)=0.000 E(CDIH)=11.476 E(NCS )=0.000 E(NOE )=23.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.561 E(kin)=27.374 temperature=1.881 | | Etotal =52.279 grad(E)=0.249 E(BOND)=35.274 E(ANGL)=21.075 | | E(DIHE)=5.759 E(IMPR)=17.387 E(VDW )=31.773 E(ELEC)=73.471 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=5.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6530.370 E(kin)=4755.630 temperature=326.865 | | Etotal =-11286.000 grad(E)=28.221 E(BOND)=1701.554 E(ANGL)=1346.253 | | E(DIHE)=2299.303 E(IMPR)=342.429 E(VDW )=632.317 E(ELEC)=-17645.551 | | E(HARM)=0.000 E(CDIH)=11.430 E(NCS )=0.000 E(NOE )=26.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.929 E(kin)=44.328 temperature=3.047 | | Etotal =114.995 grad(E)=0.299 E(BOND)=39.014 E(ANGL)=30.914 | | E(DIHE)=8.744 E(IMPR)=23.296 E(VDW )=49.249 E(ELEC)=112.893 | | E(HARM)=0.000 E(CDIH)=2.982 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 | ------------------------------------------------------------------------------- NBONDS: found 610725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6770.896 E(kin)=4691.957 temperature=322.489 | | Etotal =-11462.853 grad(E)=27.589 E(BOND)=1710.041 E(ANGL)=1315.714 | | E(DIHE)=2279.519 E(IMPR)=350.515 E(VDW )=697.794 E(ELEC)=-17846.551 | | E(HARM)=0.000 E(CDIH)=11.462 E(NCS )=0.000 E(NOE )=18.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6741.164 E(kin)=4733.463 temperature=325.341 | | Etotal =-11474.627 grad(E)=27.926 E(BOND)=1676.472 E(ANGL)=1307.584 | | E(DIHE)=2284.947 E(IMPR)=338.554 E(VDW )=635.742 E(ELEC)=-17752.726 | | E(HARM)=0.000 E(CDIH)=13.314 E(NCS )=0.000 E(NOE )=21.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.638 E(kin)=31.589 temperature=2.171 | | Etotal =38.645 grad(E)=0.257 E(BOND)=34.145 E(ANGL)=26.825 | | E(DIHE)=5.080 E(IMPR)=15.274 E(VDW )=36.295 E(ELEC)=45.256 | | E(HARM)=0.000 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=3.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6583.068 E(kin)=4750.088 temperature=326.484 | | Etotal =-11333.157 grad(E)=28.147 E(BOND)=1695.284 E(ANGL)=1336.586 | | E(DIHE)=2295.714 E(IMPR)=341.460 E(VDW )=633.173 E(ELEC)=-17672.345 | | E(HARM)=0.000 E(CDIH)=11.901 E(NCS )=0.000 E(NOE )=25.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.211 E(kin)=42.607 temperature=2.928 | | Etotal =130.240 grad(E)=0.316 E(BOND)=39.383 E(ANGL)=34.308 | | E(DIHE)=10.121 E(IMPR)=21.637 E(VDW )=46.375 E(ELEC)=110.564 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=5.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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 4881 SELRPN: 849 atoms have been selected out of 4881 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 4881 SELRPN: 849 atoms have been selected out of 4881 SELRPN: 849 atoms have been selected out of 4881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 95 atoms have been selected out of 4881 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 velocity [A/ps] : -0.00596 0.01435 -0.00758 ang. mom. [amu A/ps] : -83989.12901-203726.25395-114047.72422 kin. ener. [Kcal/mol] : 0.08719 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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)=-6953.850 E(kin)=4358.119 temperature=299.543 | | Etotal =-11311.969 grad(E)=27.821 E(BOND)=1680.048 E(ANGL)=1360.242 | | E(DIHE)=2279.519 E(IMPR)=486.863 E(VDW )=697.794 E(ELEC)=-17846.551 | | E(HARM)=0.000 E(CDIH)=11.462 E(NCS )=0.000 E(NOE )=18.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7412.438 E(kin)=4332.010 temperature=297.749 | | Etotal =-11744.449 grad(E)=26.794 E(BOND)=1664.954 E(ANGL)=1294.115 | | E(DIHE)=2291.747 E(IMPR)=331.965 E(VDW )=648.402 E(ELEC)=-18007.657 | | E(HARM)=0.000 E(CDIH)=11.282 E(NCS )=0.000 E(NOE )=20.744 | | 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)=-7264.141 E(kin)=4419.141 temperature=303.737 | | Etotal =-11683.282 grad(E)=26.912 E(BOND)=1624.971 E(ANGL)=1274.839 | | E(DIHE)=2285.277 E(IMPR)=341.118 E(VDW )=652.800 E(ELEC)=-17897.151 | | E(HARM)=0.000 E(CDIH)=13.622 E(NCS )=0.000 E(NOE )=21.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.459 E(kin)=50.960 temperature=3.503 | | Etotal =115.955 grad(E)=0.255 E(BOND)=47.745 E(ANGL)=25.194 | | E(DIHE)=6.710 E(IMPR)=31.780 E(VDW )=27.964 E(ELEC)=47.174 | | E(HARM)=0.000 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=3.364 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7491.838 E(kin)=4372.113 temperature=300.505 | | Etotal =-11863.951 grad(E)=26.515 E(BOND)=1617.312 E(ANGL)=1259.341 | | E(DIHE)=2300.390 E(IMPR)=329.371 E(VDW )=702.038 E(ELEC)=-18115.950 | | E(HARM)=0.000 E(CDIH)=12.720 E(NCS )=0.000 E(NOE )=30.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7431.521 E(kin)=4375.927 temperature=300.767 | | Etotal =-11807.448 grad(E)=26.670 E(BOND)=1606.198 E(ANGL)=1245.802 | | E(DIHE)=2300.636 E(IMPR)=327.179 E(VDW )=674.118 E(ELEC)=-17997.663 | | E(HARM)=0.000 E(CDIH)=11.321 E(NCS )=0.000 E(NOE )=24.961 | | 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)=24.512 E(kin)=32.881 temperature=2.260 | | Etotal =43.049 grad(E)=0.194 E(BOND)=38.907 E(ANGL)=18.818 | | E(DIHE)=6.963 E(IMPR)=13.553 E(VDW )=16.903 E(ELEC)=48.874 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=3.812 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7347.831 E(kin)=4397.534 temperature=302.252 | | Etotal =-11745.365 grad(E)=26.791 E(BOND)=1615.585 E(ANGL)=1260.320 | | E(DIHE)=2292.956 E(IMPR)=334.148 E(VDW )=663.459 E(ELEC)=-17947.407 | | E(HARM)=0.000 E(CDIH)=12.471 E(NCS )=0.000 E(NOE )=23.102 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.274 E(kin)=48.020 temperature=3.301 | | Etotal =107.255 grad(E)=0.257 E(BOND)=44.551 E(ANGL)=26.556 | | E(DIHE)=10.282 E(IMPR)=25.405 E(VDW )=25.445 E(ELEC)=69.517 | | E(HARM)=0.000 E(CDIH)=3.135 E(NCS )=0.000 E(NOE )=4.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7588.817 E(kin)=4332.909 temperature=297.810 | | Etotal =-11921.726 grad(E)=26.483 E(BOND)=1603.491 E(ANGL)=1257.645 | | E(DIHE)=2291.034 E(IMPR)=300.833 E(VDW )=728.202 E(ELEC)=-18136.097 | | E(HARM)=0.000 E(CDIH)=11.758 E(NCS )=0.000 E(NOE )=21.408 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7550.775 E(kin)=4375.771 temperature=300.756 | | Etotal =-11926.546 grad(E)=26.503 E(BOND)=1597.941 E(ANGL)=1220.247 | | E(DIHE)=2299.297 E(IMPR)=319.475 E(VDW )=717.475 E(ELEC)=-18120.408 | | E(HARM)=0.000 E(CDIH)=13.323 E(NCS )=0.000 E(NOE )=26.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.884 E(kin)=36.342 temperature=2.498 | | Etotal =60.242 grad(E)=0.228 E(BOND)=40.057 E(ANGL)=26.211 | | E(DIHE)=7.556 E(IMPR)=14.223 E(VDW )=8.683 E(ELEC)=46.899 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=3.684 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7415.479 E(kin)=4390.279 temperature=301.754 | | Etotal =-11805.758 grad(E)=26.695 E(BOND)=1609.703 E(ANGL)=1246.963 | | E(DIHE)=2295.070 E(IMPR)=329.257 E(VDW )=681.464 E(ELEC)=-18005.074 | | E(HARM)=0.000 E(CDIH)=12.755 E(NCS )=0.000 E(NOE )=24.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.795 E(kin)=45.638 temperature=3.137 | | Etotal =127.176 grad(E)=0.282 E(BOND)=43.900 E(ANGL)=32.496 | | E(DIHE)=9.922 E(IMPR)=23.357 E(VDW )=33.244 E(ELEC)=102.985 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=4.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7629.010 E(kin)=4389.381 temperature=301.692 | | Etotal =-12018.391 grad(E)=26.289 E(BOND)=1609.544 E(ANGL)=1203.996 | | E(DIHE)=2293.308 E(IMPR)=316.363 E(VDW )=661.816 E(ELEC)=-18140.785 | | E(HARM)=0.000 E(CDIH)=11.248 E(NCS )=0.000 E(NOE )=26.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7593.738 E(kin)=4371.420 temperature=300.457 | | Etotal =-11965.157 grad(E)=26.456 E(BOND)=1591.903 E(ANGL)=1218.364 | | E(DIHE)=2287.914 E(IMPR)=318.744 E(VDW )=715.958 E(ELEC)=-18134.707 | | E(HARM)=0.000 E(CDIH)=12.415 E(NCS )=0.000 E(NOE )=24.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.410 E(kin)=31.396 temperature=2.158 | | Etotal =35.728 grad(E)=0.233 E(BOND)=34.980 E(ANGL)=23.744 | | E(DIHE)=6.428 E(IMPR)=17.278 E(VDW )=23.256 E(ELEC)=34.338 | | E(HARM)=0.000 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=2.255 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7460.044 E(kin)=4385.565 temperature=301.430 | | Etotal =-11845.608 grad(E)=26.635 E(BOND)=1605.253 E(ANGL)=1239.813 | | E(DIHE)=2293.281 E(IMPR)=326.629 E(VDW )=690.088 E(ELEC)=-18037.482 | | E(HARM)=0.000 E(CDIH)=12.670 E(NCS )=0.000 E(NOE )=24.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.408 E(kin)=43.304 temperature=2.976 | | Etotal =131.200 grad(E)=0.290 E(BOND)=42.553 E(ANGL)=32.959 | | E(DIHE)=9.683 E(IMPR)=22.461 E(VDW )=34.455 E(ELEC)=106.771 | | E(HARM)=0.000 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=3.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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 4881 SELRPN: 849 atoms have been selected out of 4881 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 4881 SELRPN: 849 atoms have been selected out of 4881 SELRPN: 849 atoms have been selected out of 4881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 95 atoms have been selected out of 4881 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 velocity [A/ps] : 0.02736 0.03254 0.04211 ang. mom. [amu A/ps] : -85049.07366-112272.26485 -43997.74191 kin. ener. [Kcal/mol] : 1.04429 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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)=-7911.701 E(kin)=3996.679 temperature=274.701 | | Etotal =-11908.380 grad(E)=26.644 E(BOND)=1582.057 E(ANGL)=1245.862 | | E(DIHE)=2293.308 E(IMPR)=411.995 E(VDW )=661.816 E(ELEC)=-18140.785 | | E(HARM)=0.000 E(CDIH)=11.248 E(NCS )=0.000 E(NOE )=26.119 | | 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 617236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8340.362 E(kin)=4013.870 temperature=275.882 | | Etotal =-12354.232 grad(E)=25.551 E(BOND)=1557.881 E(ANGL)=1151.951 | | E(DIHE)=2307.157 E(IMPR)=280.331 E(VDW )=718.171 E(ELEC)=-18402.925 | | E(HARM)=0.000 E(CDIH)=8.463 E(NCS )=0.000 E(NOE )=24.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8149.276 E(kin)=4053.300 temperature=278.592 | | Etotal =-12202.577 grad(E)=26.047 E(BOND)=1530.757 E(ANGL)=1172.064 | | E(DIHE)=2301.863 E(IMPR)=313.559 E(VDW )=684.477 E(ELEC)=-18242.833 | | E(HARM)=0.000 E(CDIH)=11.572 E(NCS )=0.000 E(NOE )=25.965 | | 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)=127.969 E(kin)=33.016 temperature=2.269 | | Etotal =118.391 grad(E)=0.266 E(BOND)=38.728 E(ANGL)=33.094 | | E(DIHE)=4.762 E(IMPR)=22.993 E(VDW )=22.309 E(ELEC)=89.574 | | E(HARM)=0.000 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=2.621 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8379.058 E(kin)=4009.798 temperature=275.602 | | Etotal =-12388.856 grad(E)=25.778 E(BOND)=1583.113 E(ANGL)=1190.281 | | E(DIHE)=2298.769 E(IMPR)=277.614 E(VDW )=755.036 E(ELEC)=-18536.312 | | E(HARM)=0.000 E(CDIH)=11.603 E(NCS )=0.000 E(NOE )=31.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8375.752 E(kin)=4006.230 temperature=275.357 | | Etotal =-12381.982 grad(E)=25.709 E(BOND)=1514.242 E(ANGL)=1155.021 | | E(DIHE)=2305.185 E(IMPR)=291.527 E(VDW )=717.957 E(ELEC)=-18406.299 | | E(HARM)=0.000 E(CDIH)=12.432 E(NCS )=0.000 E(NOE )=27.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.307 E(kin)=21.752 temperature=1.495 | | Etotal =23.930 grad(E)=0.135 E(BOND)=45.121 E(ANGL)=26.284 | | E(DIHE)=7.525 E(IMPR)=9.824 E(VDW )=14.790 E(ELEC)=47.625 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=3.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8262.514 E(kin)=4029.765 temperature=276.975 | | Etotal =-12292.279 grad(E)=25.878 E(BOND)=1522.499 E(ANGL)=1163.543 | | E(DIHE)=2303.524 E(IMPR)=302.543 E(VDW )=701.217 E(ELEC)=-18324.566 | | E(HARM)=0.000 E(CDIH)=12.002 E(NCS )=0.000 E(NOE )=26.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.528 E(kin)=36.545 temperature=2.512 | | Etotal =123.859 grad(E)=0.270 E(BOND)=42.849 E(ANGL)=31.075 | | E(DIHE)=6.512 E(IMPR)=20.832 E(VDW )=25.267 E(ELEC)=108.748 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=3.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8540.082 E(kin)=4030.695 temperature=277.039 | | Etotal =-12570.776 grad(E)=25.141 E(BOND)=1527.025 E(ANGL)=1140.452 | | E(DIHE)=2304.536 E(IMPR)=293.556 E(VDW )=758.550 E(ELEC)=-18632.644 | | E(HARM)=0.000 E(CDIH)=11.920 E(NCS )=0.000 E(NOE )=25.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8470.093 E(kin)=4020.456 temperature=276.335 | | Etotal =-12490.549 grad(E)=25.569 E(BOND)=1500.408 E(ANGL)=1139.074 | | E(DIHE)=2308.695 E(IMPR)=291.557 E(VDW )=765.859 E(ELEC)=-18533.551 | | E(HARM)=0.000 E(CDIH)=11.368 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.749 E(kin)=28.846 temperature=1.983 | | Etotal =47.942 grad(E)=0.192 E(BOND)=39.085 E(ANGL)=20.237 | | E(DIHE)=5.414 E(IMPR)=9.219 E(VDW )=26.780 E(ELEC)=42.219 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=3.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8331.707 E(kin)=4026.662 temperature=276.761 | | Etotal =-12358.369 grad(E)=25.775 E(BOND)=1515.136 E(ANGL)=1155.387 | | E(DIHE)=2305.247 E(IMPR)=298.881 E(VDW )=722.764 E(ELEC)=-18394.228 | | E(HARM)=0.000 E(CDIH)=11.791 E(NCS )=0.000 E(NOE )=26.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.179 E(kin)=34.452 temperature=2.368 | | Etotal =140.461 grad(E)=0.287 E(BOND)=42.915 E(ANGL)=30.221 | | E(DIHE)=6.632 E(IMPR)=18.559 E(VDW )=39.915 E(ELEC)=134.847 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=3.664 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8595.838 E(kin)=4036.127 temperature=277.412 | | Etotal =-12631.965 grad(E)=25.329 E(BOND)=1528.160 E(ANGL)=1112.607 | | E(DIHE)=2283.048 E(IMPR)=274.708 E(VDW )=819.620 E(ELEC)=-18684.067 | | E(HARM)=0.000 E(CDIH)=13.624 E(NCS )=0.000 E(NOE )=20.333 | | 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)=-8554.700 E(kin)=4008.767 temperature=275.531 | | Etotal =-12563.468 grad(E)=25.389 E(BOND)=1492.419 E(ANGL)=1127.739 | | E(DIHE)=2295.760 E(IMPR)=295.031 E(VDW )=799.735 E(ELEC)=-18611.196 | | E(HARM)=0.000 E(CDIH)=14.620 E(NCS )=0.000 E(NOE )=22.425 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.510 E(kin)=19.654 temperature=1.351 | | Etotal =31.449 grad(E)=0.127 E(BOND)=45.969 E(ANGL)=17.759 | | E(DIHE)=8.229 E(IMPR)=15.416 E(VDW )=19.317 E(ELEC)=41.815 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=3.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8387.456 E(kin)=4022.188 temperature=276.454 | | Etotal =-12409.644 grad(E)=25.679 E(BOND)=1509.457 E(ANGL)=1148.475 | | E(DIHE)=2302.876 E(IMPR)=297.919 E(VDW )=742.007 E(ELEC)=-18448.470 | | E(HARM)=0.000 E(CDIH)=12.498 E(NCS )=0.000 E(NOE )=25.596 | | 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 200 steps ----------------------- | E(kin)+E(total)=166.501 E(kin)=32.355 temperature=2.224 | | Etotal =151.432 grad(E)=0.306 E(BOND)=44.792 E(ANGL)=30.119 | | E(DIHE)=8.173 E(IMPR)=17.903 E(VDW )=48.980 E(ELEC)=151.332 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=3.989 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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 4881 SELRPN: 849 atoms have been selected out of 4881 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 4881 SELRPN: 849 atoms have been selected out of 4881 SELRPN: 849 atoms have been selected out of 4881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 95 atoms have been selected out of 4881 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 velocity [A/ps] : -0.00159 -0.01840 0.02011 ang. mom. [amu A/ps] : 83048.54467 17321.30769 93608.81050 kin. ener. [Kcal/mol] : 0.21740 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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)=-8910.326 E(kin)=3619.630 temperature=248.785 | | Etotal =-12529.955 grad(E)=25.853 E(BOND)=1505.840 E(ANGL)=1152.508 | | E(DIHE)=2283.048 E(IMPR)=359.137 E(VDW )=819.620 E(ELEC)=-18684.067 | | E(HARM)=0.000 E(CDIH)=13.624 E(NCS )=0.000 E(NOE )=20.333 | | 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 622499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9227.432 E(kin)=3651.307 temperature=250.962 | | Etotal =-12878.739 grad(E)=25.021 E(BOND)=1466.130 E(ANGL)=1054.339 | | E(DIHE)=2295.231 E(IMPR)=298.583 E(VDW )=847.976 E(ELEC)=-18872.804 | | E(HARM)=0.000 E(CDIH)=11.271 E(NCS )=0.000 E(NOE )=20.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9112.768 E(kin)=3676.599 temperature=252.701 | | Etotal =-12789.367 grad(E)=25.132 E(BOND)=1446.309 E(ANGL)=1082.883 | | E(DIHE)=2296.483 E(IMPR)=299.883 E(VDW )=768.516 E(ELEC)=-18715.685 | | E(HARM)=0.000 E(CDIH)=13.233 E(NCS )=0.000 E(NOE )=19.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.316 E(kin)=31.506 temperature=2.165 | | Etotal =83.489 grad(E)=0.277 E(BOND)=48.392 E(ANGL)=32.182 | | E(DIHE)=5.535 E(IMPR)=15.458 E(VDW )=36.988 E(ELEC)=75.581 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=2.628 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9403.173 E(kin)=3595.029 temperature=247.094 | | Etotal =-12998.203 grad(E)=24.867 E(BOND)=1481.172 E(ANGL)=1071.785 | | E(DIHE)=2308.906 E(IMPR)=252.548 E(VDW )=845.119 E(ELEC)=-19004.247 | | E(HARM)=0.000 E(CDIH)=12.783 E(NCS )=0.000 E(NOE )=33.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9314.371 E(kin)=3657.484 temperature=251.387 | | Etotal =-12971.855 grad(E)=24.771 E(BOND)=1432.986 E(ANGL)=1050.220 | | E(DIHE)=2304.769 E(IMPR)=272.791 E(VDW )=849.854 E(ELEC)=-18919.106 | | E(HARM)=0.000 E(CDIH)=12.347 E(NCS )=0.000 E(NOE )=24.284 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.983 E(kin)=23.182 temperature=1.593 | | Etotal =63.440 grad(E)=0.186 E(BOND)=46.195 E(ANGL)=16.277 | | E(DIHE)=6.345 E(IMPR)=11.849 E(VDW )=12.555 E(ELEC)=70.934 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=3.411 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9213.570 E(kin)=3667.041 temperature=252.044 | | Etotal =-12880.611 grad(E)=24.951 E(BOND)=1439.647 E(ANGL)=1066.552 | | E(DIHE)=2300.626 E(IMPR)=286.337 E(VDW )=809.185 E(ELEC)=-18817.396 | | E(HARM)=0.000 E(CDIH)=12.790 E(NCS )=0.000 E(NOE )=21.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.201 E(kin)=29.263 temperature=2.011 | | Etotal =117.571 grad(E)=0.297 E(BOND)=47.773 E(ANGL)=30.282 | | E(DIHE)=7.253 E(IMPR)=19.317 E(VDW )=49.161 E(ELEC)=125.368 | | E(HARM)=0.000 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=4.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9415.489 E(kin)=3643.209 temperature=250.406 | | Etotal =-13058.698 grad(E)=24.510 E(BOND)=1449.899 E(ANGL)=1009.521 | | E(DIHE)=2289.610 E(IMPR)=265.364 E(VDW )=805.153 E(ELEC)=-18912.386 | | E(HARM)=0.000 E(CDIH)=10.873 E(NCS )=0.000 E(NOE )=23.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9412.047 E(kin)=3640.007 temperature=250.186 | | Etotal =-13052.055 grad(E)=24.566 E(BOND)=1416.203 E(ANGL)=1030.986 | | E(DIHE)=2292.307 E(IMPR)=273.811 E(VDW )=832.406 E(ELEC)=-18936.482 | | E(HARM)=0.000 E(CDIH)=12.845 E(NCS )=0.000 E(NOE )=25.869 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.776 E(kin)=21.268 temperature=1.462 | | Etotal =23.124 grad(E)=0.148 E(BOND)=43.989 E(ANGL)=29.169 | | E(DIHE)=7.760 E(IMPR)=10.929 E(VDW )=30.189 E(ELEC)=62.612 | | E(HARM)=0.000 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=4.718 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9279.729 E(kin)=3658.030 temperature=251.424 | | Etotal =-12937.759 grad(E)=24.823 E(BOND)=1431.833 E(ANGL)=1054.697 | | E(DIHE)=2297.853 E(IMPR)=282.162 E(VDW )=816.925 E(ELEC)=-18857.091 | | E(HARM)=0.000 E(CDIH)=12.808 E(NCS )=0.000 E(NOE )=23.055 | | 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 150 steps ----------------------- | E(kin)+E(total)=141.841 E(kin)=29.733 temperature=2.044 | | Etotal =126.196 grad(E)=0.315 E(BOND)=47.840 E(ANGL)=34.294 | | E(DIHE)=8.398 E(IMPR)=17.985 E(VDW )=45.109 E(ELEC)=122.214 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=4.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9434.833 E(kin)=3669.749 temperature=252.230 | | Etotal =-13104.581 grad(E)=24.753 E(BOND)=1466.316 E(ANGL)=1088.725 | | E(DIHE)=2279.669 E(IMPR)=273.405 E(VDW )=806.684 E(ELEC)=-19053.559 | | E(HARM)=0.000 E(CDIH)=11.067 E(NCS )=0.000 E(NOE )=23.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9398.222 E(kin)=3640.804 temperature=250.241 | | Etotal =-13039.026 grad(E)=24.640 E(BOND)=1424.733 E(ANGL)=1037.228 | | E(DIHE)=2291.479 E(IMPR)=275.280 E(VDW )=834.704 E(ELEC)=-18939.021 | | E(HARM)=0.000 E(CDIH)=11.422 E(NCS )=0.000 E(NOE )=25.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.744 E(kin)=26.176 temperature=1.799 | | Etotal =31.259 grad(E)=0.129 E(BOND)=38.306 E(ANGL)=26.143 | | E(DIHE)=4.882 E(IMPR)=8.030 E(VDW )=16.655 E(ELEC)=52.747 | | E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=1.862 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9309.352 E(kin)=3653.724 temperature=251.129 | | Etotal =-12963.076 grad(E)=24.777 E(BOND)=1430.058 E(ANGL)=1050.329 | | E(DIHE)=2296.259 E(IMPR)=280.441 E(VDW )=821.370 E(ELEC)=-18877.574 | | E(HARM)=0.000 E(CDIH)=12.462 E(NCS )=0.000 E(NOE )=23.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.327 E(kin)=29.833 temperature=2.050 | | Etotal =118.790 grad(E)=0.291 E(BOND)=45.747 E(ANGL)=33.318 | | E(DIHE)=8.153 E(IMPR)=16.358 E(VDW )=40.679 E(ELEC)=114.701 | | E(HARM)=0.000 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=4.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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 4881 SELRPN: 849 atoms have been selected out of 4881 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 4881 SELRPN: 849 atoms have been selected out of 4881 SELRPN: 849 atoms have been selected out of 4881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 95 atoms have been selected out of 4881 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 velocity [A/ps] : -0.00302 -0.00805 -0.03246 ang. mom. [amu A/ps] :-132568.59079 99877.50664 -63652.76122 kin. ener. [Kcal/mol] : 0.32888 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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)=-9685.999 E(kin)=3322.822 temperature=228.385 | | Etotal =-13008.822 grad(E)=25.443 E(BOND)=1444.649 E(ANGL)=1129.174 | | E(DIHE)=2279.669 E(IMPR)=350.383 E(VDW )=806.684 E(ELEC)=-19053.559 | | E(HARM)=0.000 E(CDIH)=11.067 E(NCS )=0.000 E(NOE )=23.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10131.109 E(kin)=3325.224 temperature=228.550 | | Etotal =-13456.333 grad(E)=23.832 E(BOND)=1410.595 E(ANGL)=961.587 | | E(DIHE)=2270.909 E(IMPR)=268.377 E(VDW )=891.614 E(ELEC)=-19307.177 | | E(HARM)=0.000 E(CDIH)=18.776 E(NCS )=0.000 E(NOE )=28.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9972.664 E(kin)=3327.211 temperature=228.687 | | Etotal =-13299.875 grad(E)=24.489 E(BOND)=1376.586 E(ANGL)=1006.574 | | E(DIHE)=2280.919 E(IMPR)=282.804 E(VDW )=838.689 E(ELEC)=-19122.586 | | E(HARM)=0.000 E(CDIH)=10.758 E(NCS )=0.000 E(NOE )=26.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.579 E(kin)=33.016 temperature=2.269 | | Etotal =98.314 grad(E)=0.270 E(BOND)=45.816 E(ANGL)=35.694 | | E(DIHE)=5.415 E(IMPR)=14.246 E(VDW )=29.132 E(ELEC)=85.272 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=2.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10259.691 E(kin)=3282.515 temperature=225.615 | | Etotal =-13542.206 grad(E)=24.313 E(BOND)=1406.923 E(ANGL)=976.200 | | E(DIHE)=2275.256 E(IMPR)=270.152 E(VDW )=1019.062 E(ELEC)=-19523.940 | | E(HARM)=0.000 E(CDIH)=8.815 E(NCS )=0.000 E(NOE )=25.327 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10215.092 E(kin)=3289.356 temperature=226.085 | | Etotal =-13504.448 grad(E)=24.096 E(BOND)=1349.630 E(ANGL)=965.440 | | E(DIHE)=2277.219 E(IMPR)=265.232 E(VDW )=976.794 E(ELEC)=-19378.070 | | E(HARM)=0.000 E(CDIH)=11.855 E(NCS )=0.000 E(NOE )=27.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.406 E(kin)=22.496 temperature=1.546 | | Etotal =46.749 grad(E)=0.200 E(BOND)=43.627 E(ANGL)=19.559 | | E(DIHE)=5.238 E(IMPR)=6.085 E(VDW )=28.606 E(ELEC)=77.297 | | E(HARM)=0.000 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=2.282 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10093.878 E(kin)=3308.284 temperature=227.386 | | Etotal =-13402.162 grad(E)=24.292 E(BOND)=1363.108 E(ANGL)=986.007 | | E(DIHE)=2279.069 E(IMPR)=274.018 E(VDW )=907.741 E(ELEC)=-19250.328 | | E(HARM)=0.000 E(CDIH)=11.306 E(NCS )=0.000 E(NOE )=26.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.546 E(kin)=34.004 temperature=2.337 | | Etotal =128.016 grad(E)=0.308 E(BOND)=46.721 E(ANGL)=35.374 | | E(DIHE)=5.640 E(IMPR)=14.042 E(VDW )=74.845 E(ELEC)=151.463 | | E(HARM)=0.000 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=2.532 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10381.982 E(kin)=3254.528 temperature=223.691 | | Etotal =-13636.511 grad(E)=23.794 E(BOND)=1359.396 E(ANGL)=956.803 | | E(DIHE)=2275.628 E(IMPR)=259.754 E(VDW )=903.299 E(ELEC)=-19419.266 | | E(HARM)=0.000 E(CDIH)=8.629 E(NCS )=0.000 E(NOE )=19.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10337.773 E(kin)=3287.336 temperature=225.946 | | Etotal =-13625.108 grad(E)=23.876 E(BOND)=1339.605 E(ANGL)=948.138 | | E(DIHE)=2276.393 E(IMPR)=261.834 E(VDW )=965.331 E(ELEC)=-19450.342 | | E(HARM)=0.000 E(CDIH)=10.253 E(NCS )=0.000 E(NOE )=23.679 | | 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)=34.265 E(kin)=22.784 temperature=1.566 | | Etotal =33.983 grad(E)=0.228 E(BOND)=34.654 E(ANGL)=18.202 | | E(DIHE)=5.739 E(IMPR)=12.359 E(VDW )=33.574 E(ELEC)=46.118 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=3.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10175.176 E(kin)=3301.301 temperature=226.906 | | Etotal =-13476.477 grad(E)=24.154 E(BOND)=1355.274 E(ANGL)=973.384 | | E(DIHE)=2278.177 E(IMPR)=269.957 E(VDW )=926.938 E(ELEC)=-19316.999 | | E(HARM)=0.000 E(CDIH)=10.955 E(NCS )=0.000 E(NOE )=25.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.254 E(kin)=32.271 temperature=2.218 | | Etotal =149.519 grad(E)=0.345 E(BOND)=44.478 E(ANGL)=35.543 | | E(DIHE)=5.812 E(IMPR)=14.675 E(VDW )=69.622 E(ELEC)=157.776 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=3.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10358.531 E(kin)=3295.158 temperature=226.483 | | Etotal =-13653.689 grad(E)=23.553 E(BOND)=1380.435 E(ANGL)=923.520 | | E(DIHE)=2284.007 E(IMPR)=246.929 E(VDW )=907.394 E(ELEC)=-19426.341 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=23.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10344.247 E(kin)=3271.215 temperature=224.838 | | Etotal =-13615.461 grad(E)=23.874 E(BOND)=1346.678 E(ANGL)=945.090 | | E(DIHE)=2280.211 E(IMPR)=253.706 E(VDW )=931.737 E(ELEC)=-19404.826 | | E(HARM)=0.000 E(CDIH)=10.618 E(NCS )=0.000 E(NOE )=21.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.859 E(kin)=20.746 temperature=1.426 | | Etotal =20.682 grad(E)=0.202 E(BOND)=45.989 E(ANGL)=19.374 | | E(DIHE)=3.461 E(IMPR)=8.801 E(VDW )=26.344 E(ELEC)=55.277 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=2.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10217.444 E(kin)=3293.779 temperature=226.389 | | Etotal =-13511.223 grad(E)=24.084 E(BOND)=1353.125 E(ANGL)=966.310 | | E(DIHE)=2278.685 E(IMPR)=265.894 E(VDW )=928.138 E(ELEC)=-19338.956 | | E(HARM)=0.000 E(CDIH)=10.871 E(NCS )=0.000 E(NOE )=24.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.520 E(kin)=32.533 temperature=2.236 | | Etotal =143.163 grad(E)=0.338 E(BOND)=45.015 E(ANGL)=34.517 | | E(DIHE)=5.394 E(IMPR)=15.179 E(VDW )=61.752 E(ELEC)=144.499 | | E(HARM)=0.000 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=3.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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 4881 SELRPN: 849 atoms have been selected out of 4881 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 4881 SELRPN: 849 atoms have been selected out of 4881 SELRPN: 849 atoms have been selected out of 4881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 95 atoms have been selected out of 4881 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 velocity [A/ps] : 0.01825 0.00596 0.01606 ang. mom. [amu A/ps] : 10041.59808 58131.67585 -91532.31373 kin. ener. [Kcal/mol] : 0.18276 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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)=-10718.100 E(kin)=2903.923 temperature=199.593 | | Etotal =-13622.023 grad(E)=23.722 E(BOND)=1359.290 E(ANGL)=959.130 | | E(DIHE)=2284.007 E(IMPR)=264.130 E(VDW )=907.394 E(ELEC)=-19426.341 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=23.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11103.189 E(kin)=2903.267 temperature=199.548 | | Etotal =-14006.457 grad(E)=22.288 E(BOND)=1253.160 E(ANGL)=888.201 | | E(DIHE)=2278.214 E(IMPR)=246.230 E(VDW )=926.177 E(ELEC)=-19627.259 | | E(HARM)=0.000 E(CDIH)=9.164 E(NCS )=0.000 E(NOE )=19.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10954.217 E(kin)=2955.863 temperature=203.163 | | Etotal =-13910.080 grad(E)=22.769 E(BOND)=1274.623 E(ANGL)=892.611 | | E(DIHE)=2278.091 E(IMPR)=235.389 E(VDW )=886.454 E(ELEC)=-19511.816 | | E(HARM)=0.000 E(CDIH)=9.891 E(NCS )=0.000 E(NOE )=24.678 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.752 E(kin)=32.187 temperature=2.212 | | Etotal =103.437 grad(E)=0.267 E(BOND)=38.002 E(ANGL)=20.218 | | E(DIHE)=3.424 E(IMPR)=10.061 E(VDW )=15.626 E(ELEC)=80.203 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=3.501 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11196.453 E(kin)=2899.717 temperature=199.304 | | Etotal =-14096.169 grad(E)=22.533 E(BOND)=1294.323 E(ANGL)=876.552 | | E(DIHE)=2287.900 E(IMPR)=231.883 E(VDW )=1030.491 E(ELEC)=-19856.559 | | E(HARM)=0.000 E(CDIH)=11.507 E(NCS )=0.000 E(NOE )=27.733 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11146.147 E(kin)=2922.185 temperature=200.848 | | Etotal =-14068.333 grad(E)=22.402 E(BOND)=1251.287 E(ANGL)=869.429 | | E(DIHE)=2282.294 E(IMPR)=247.407 E(VDW )=970.719 E(ELEC)=-19723.998 | | E(HARM)=0.000 E(CDIH)=8.100 E(NCS )=0.000 E(NOE )=26.430 | | 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)=35.489 E(kin)=20.472 temperature=1.407 | | Etotal =40.408 grad(E)=0.187 E(BOND)=31.559 E(ANGL)=19.687 | | E(DIHE)=4.511 E(IMPR)=9.173 E(VDW )=31.548 E(ELEC)=74.150 | | E(HARM)=0.000 E(CDIH)=1.380 E(NCS )=0.000 E(NOE )=4.360 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11050.182 E(kin)=2939.024 temperature=202.006 | | Etotal =-13989.206 grad(E)=22.585 E(BOND)=1262.955 E(ANGL)=881.020 | | E(DIHE)=2280.192 E(IMPR)=241.398 E(VDW )=928.586 E(ELEC)=-19617.907 | | E(HARM)=0.000 E(CDIH)=8.996 E(NCS )=0.000 E(NOE )=25.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.880 E(kin)=31.798 temperature=2.186 | | Etotal =111.477 grad(E)=0.294 E(BOND)=36.827 E(ANGL)=23.077 | | E(DIHE)=4.523 E(IMPR)=11.348 E(VDW )=48.937 E(ELEC)=131.228 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=4.050 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11257.505 E(kin)=2926.921 temperature=201.174 | | Etotal =-14184.426 grad(E)=22.062 E(BOND)=1262.880 E(ANGL)=867.974 | | E(DIHE)=2269.912 E(IMPR)=240.847 E(VDW )=1123.323 E(ELEC)=-19996.232 | | E(HARM)=0.000 E(CDIH)=15.172 E(NCS )=0.000 E(NOE )=31.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11233.150 E(kin)=2917.504 temperature=200.526 | | Etotal =-14150.654 grad(E)=22.236 E(BOND)=1249.745 E(ANGL)=860.582 | | E(DIHE)=2277.843 E(IMPR)=231.558 E(VDW )=1072.868 E(ELEC)=-19882.759 | | E(HARM)=0.000 E(CDIH)=12.237 E(NCS )=0.000 E(NOE )=27.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.161 E(kin)=24.770 temperature=1.703 | | Etotal =29.233 grad(E)=0.243 E(BOND)=28.943 E(ANGL)=16.815 | | E(DIHE)=6.863 E(IMPR)=8.123 E(VDW )=36.210 E(ELEC)=54.678 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=3.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11111.172 E(kin)=2931.851 temperature=201.513 | | Etotal =-14043.022 grad(E)=22.469 E(BOND)=1258.552 E(ANGL)=874.207 | | E(DIHE)=2279.409 E(IMPR)=238.118 E(VDW )=976.680 E(ELEC)=-19706.191 | | E(HARM)=0.000 E(CDIH)=10.076 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.774 E(kin)=31.329 temperature=2.153 | | Etotal =119.841 grad(E)=0.323 E(BOND)=34.959 E(ANGL)=23.283 | | E(DIHE)=5.529 E(IMPR)=11.374 E(VDW )=81.606 E(ELEC)=167.527 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=3.899 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11232.400 E(kin)=2893.520 temperature=198.878 | | Etotal =-14125.919 grad(E)=22.410 E(BOND)=1269.663 E(ANGL)=880.447 | | E(DIHE)=2268.360 E(IMPR)=255.218 E(VDW )=989.647 E(ELEC)=-19823.642 | | E(HARM)=0.000 E(CDIH)=12.320 E(NCS )=0.000 E(NOE )=22.067 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11257.736 E(kin)=2906.101 temperature=199.743 | | Etotal =-14163.837 grad(E)=22.218 E(BOND)=1244.375 E(ANGL)=868.611 | | E(DIHE)=2269.666 E(IMPR)=242.630 E(VDW )=1023.767 E(ELEC)=-19851.323 | | E(HARM)=0.000 E(CDIH)=12.429 E(NCS )=0.000 E(NOE )=26.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.908 E(kin)=18.982 temperature=1.305 | | Etotal =22.431 grad(E)=0.151 E(BOND)=28.320 E(ANGL)=11.148 | | E(DIHE)=4.946 E(IMPR)=9.462 E(VDW )=43.333 E(ELEC)=54.185 | | E(HARM)=0.000 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=2.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11147.813 E(kin)=2925.413 temperature=201.070 | | Etotal =-14073.226 grad(E)=22.406 E(BOND)=1255.008 E(ANGL)=872.808 | | E(DIHE)=2276.973 E(IMPR)=239.246 E(VDW )=988.452 E(ELEC)=-19742.474 | | E(HARM)=0.000 E(CDIH)=10.664 E(NCS )=0.000 E(NOE )=26.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.254 E(kin)=30.831 temperature=2.119 | | Etotal =116.765 grad(E)=0.310 E(BOND)=33.982 E(ANGL)=21.060 | | E(DIHE)=6.844 E(IMPR)=11.101 E(VDW )=76.680 E(ELEC)=160.413 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=3.674 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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 4881 SELRPN: 849 atoms have been selected out of 4881 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 4881 SELRPN: 849 atoms have been selected out of 4881 SELRPN: 849 atoms have been selected out of 4881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 95 atoms have been selected out of 4881 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 velocity [A/ps] : -0.00111 0.00992 0.00202 ang. mom. [amu A/ps] : 46811.55328 10194.82727 170189.19149 kin. ener. [Kcal/mol] : 0.03022 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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)=-11614.298 E(kin)=2490.975 temperature=171.210 | | Etotal =-14105.273 grad(E)=22.474 E(BOND)=1250.388 E(ANGL)=913.888 | | E(DIHE)=2268.360 E(IMPR)=261.698 E(VDW )=989.647 E(ELEC)=-19823.642 | | E(HARM)=0.000 E(CDIH)=12.320 E(NCS )=0.000 E(NOE )=22.067 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11994.862 E(kin)=2569.782 temperature=176.627 | | Etotal =-14564.644 grad(E)=21.269 E(BOND)=1198.378 E(ANGL)=793.189 | | E(DIHE)=2269.544 E(IMPR)=225.132 E(VDW )=1093.800 E(ELEC)=-20185.129 | | E(HARM)=0.000 E(CDIH)=12.994 E(NCS )=0.000 E(NOE )=27.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11818.608 E(kin)=2593.833 temperature=178.280 | | Etotal =-14412.441 grad(E)=21.525 E(BOND)=1187.418 E(ANGL)=820.118 | | E(DIHE)=2270.811 E(IMPR)=238.496 E(VDW )=1028.362 E(ELEC)=-19993.662 | | E(HARM)=0.000 E(CDIH)=10.451 E(NCS )=0.000 E(NOE )=25.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.863 E(kin)=27.674 temperature=1.902 | | Etotal =121.343 grad(E)=0.310 E(BOND)=29.049 E(ANGL)=29.542 | | E(DIHE)=4.278 E(IMPR)=13.207 E(VDW )=35.393 E(ELEC)=121.125 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=2.161 | | 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 639215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12077.575 E(kin)=2535.658 temperature=174.281 | | Etotal =-14613.233 grad(E)=21.070 E(BOND)=1195.494 E(ANGL)=773.288 | | E(DIHE)=2260.406 E(IMPR)=223.526 E(VDW )=1114.901 E(ELEC)=-20218.505 | | E(HARM)=0.000 E(CDIH)=10.256 E(NCS )=0.000 E(NOE )=27.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12048.519 E(kin)=2555.645 temperature=175.655 | | Etotal =-14604.164 grad(E)=21.080 E(BOND)=1166.902 E(ANGL)=770.780 | | E(DIHE)=2269.682 E(IMPR)=224.292 E(VDW )=1134.505 E(ELEC)=-20206.250 | | E(HARM)=0.000 E(CDIH)=11.603 E(NCS )=0.000 E(NOE )=24.321 | | 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)=22.635 E(kin)=23.819 temperature=1.637 | | Etotal =27.784 grad(E)=0.196 E(BOND)=28.508 E(ANGL)=16.065 | | E(DIHE)=3.807 E(IMPR)=6.225 E(VDW )=20.484 E(ELEC)=30.525 | | E(HARM)=0.000 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=2.379 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11933.564 E(kin)=2574.739 temperature=176.968 | | Etotal =-14508.303 grad(E)=21.302 E(BOND)=1177.160 E(ANGL)=795.449 | | E(DIHE)=2270.246 E(IMPR)=231.394 E(VDW )=1081.434 E(ELEC)=-20099.956 | | E(HARM)=0.000 E(CDIH)=11.027 E(NCS )=0.000 E(NOE )=24.943 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.690 E(kin)=32.112 temperature=2.207 | | Etotal =130.144 grad(E)=0.342 E(BOND)=30.553 E(ANGL)=34.263 | | E(DIHE)=4.088 E(IMPR)=12.531 E(VDW )=60.438 E(ELEC)=138.203 | | E(HARM)=0.000 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=2.356 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12078.575 E(kin)=2548.750 temperature=175.181 | | Etotal =-14627.324 grad(E)=20.893 E(BOND)=1158.374 E(ANGL)=775.599 | | E(DIHE)=2270.522 E(IMPR)=235.550 E(VDW )=1030.816 E(ELEC)=-20129.021 | | E(HARM)=0.000 E(CDIH)=9.133 E(NCS )=0.000 E(NOE )=21.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12086.395 E(kin)=2546.142 temperature=175.002 | | Etotal =-14632.537 grad(E)=20.977 E(BOND)=1159.988 E(ANGL)=772.932 | | E(DIHE)=2266.614 E(IMPR)=229.275 E(VDW )=1057.451 E(ELEC)=-20152.553 | | E(HARM)=0.000 E(CDIH)=9.922 E(NCS )=0.000 E(NOE )=23.833 | | 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)=6.022 E(kin)=17.307 temperature=1.190 | | Etotal =18.175 grad(E)=0.228 E(BOND)=27.440 E(ANGL)=14.114 | | E(DIHE)=3.809 E(IMPR)=10.151 E(VDW )=17.135 E(ELEC)=27.362 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=1.501 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11984.508 E(kin)=2565.207 temperature=176.312 | | Etotal =-14549.714 grad(E)=21.194 E(BOND)=1171.436 E(ANGL)=787.943 | | E(DIHE)=2269.035 E(IMPR)=230.688 E(VDW )=1073.439 E(ELEC)=-20117.488 | | E(HARM)=0.000 E(CDIH)=10.659 E(NCS )=0.000 E(NOE )=24.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.814 E(kin)=31.129 temperature=2.140 | | Etotal =121.785 grad(E)=0.345 E(BOND)=30.641 E(ANGL)=31.011 | | E(DIHE)=4.349 E(IMPR)=11.834 E(VDW )=51.583 E(ELEC)=116.609 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=2.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12078.227 E(kin)=2541.071 temperature=174.653 | | Etotal =-14619.298 grad(E)=21.135 E(BOND)=1167.506 E(ANGL)=803.483 | | E(DIHE)=2266.597 E(IMPR)=218.509 E(VDW )=1104.503 E(ELEC)=-20212.059 | | E(HARM)=0.000 E(CDIH)=10.071 E(NCS )=0.000 E(NOE )=22.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12066.645 E(kin)=2546.533 temperature=175.029 | | Etotal =-14613.178 grad(E)=21.025 E(BOND)=1168.073 E(ANGL)=781.119 | | E(DIHE)=2269.033 E(IMPR)=222.336 E(VDW )=1092.296 E(ELEC)=-20178.735 | | E(HARM)=0.000 E(CDIH)=9.471 E(NCS )=0.000 E(NOE )=23.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.153 E(kin)=11.938 temperature=0.821 | | Etotal =13.727 grad(E)=0.154 E(BOND)=28.158 E(ANGL)=13.412 | | E(DIHE)=3.082 E(IMPR)=7.819 E(VDW )=30.483 E(ELEC)=49.345 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=3.730 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12005.042 E(kin)=2560.538 temperature=175.991 | | Etotal =-14565.580 grad(E)=21.152 E(BOND)=1170.595 E(ANGL)=786.237 | | E(DIHE)=2269.035 E(IMPR)=228.600 E(VDW )=1078.153 E(ELEC)=-20132.800 | | E(HARM)=0.000 E(CDIH)=10.362 E(NCS )=0.000 E(NOE )=24.237 | | 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 200 steps ----------------------- | E(kin)+E(total)=126.249 E(kin)=28.771 temperature=1.978 | | Etotal =109.206 grad(E)=0.317 E(BOND)=30.075 E(ANGL)=27.839 | | E(DIHE)=4.069 E(IMPR)=11.549 E(VDW )=47.902 E(ELEC)=107.286 | | E(HARM)=0.000 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=2.713 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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 4881 SELRPN: 849 atoms have been selected out of 4881 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 4881 SELRPN: 849 atoms have been selected out of 4881 SELRPN: 849 atoms have been selected out of 4881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 95 atoms have been selected out of 4881 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 velocity [A/ps] : 0.00696 0.01017 0.01923 ang. mom. [amu A/ps] : -99319.89311 -55548.87855 129613.15806 kin. ener. [Kcal/mol] : 0.15218 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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)=-12357.149 E(kin)=2235.117 temperature=153.625 | | Etotal =-14592.266 grad(E)=21.269 E(BOND)=1157.769 E(ANGL)=835.113 | | E(DIHE)=2266.597 E(IMPR)=223.647 E(VDW )=1104.503 E(ELEC)=-20212.059 | | E(HARM)=0.000 E(CDIH)=10.071 E(NCS )=0.000 E(NOE )=22.092 | | 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 643194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12801.890 E(kin)=2206.606 temperature=151.665 | | Etotal =-15008.496 grad(E)=19.900 E(BOND)=1101.181 E(ANGL)=712.638 | | E(DIHE)=2270.317 E(IMPR)=204.787 E(VDW )=1096.646 E(ELEC)=-20425.561 | | E(HARM)=0.000 E(CDIH)=10.071 E(NCS )=0.000 E(NOE )=21.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12644.172 E(kin)=2236.047 temperature=153.688 | | Etotal =-14880.219 grad(E)=20.194 E(BOND)=1111.473 E(ANGL)=728.665 | | E(DIHE)=2270.522 E(IMPR)=212.328 E(VDW )=1081.368 E(ELEC)=-20317.798 | | E(HARM)=0.000 E(CDIH)=10.394 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.696 E(kin)=30.405 temperature=2.090 | | Etotal =105.912 grad(E)=0.350 E(BOND)=27.759 E(ANGL)=24.553 | | E(DIHE)=4.129 E(IMPR)=6.321 E(VDW )=15.108 E(ELEC)=54.381 | | E(HARM)=0.000 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=1.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12887.388 E(kin)=2192.717 temperature=150.710 | | Etotal =-15080.105 grad(E)=19.585 E(BOND)=1087.302 E(ANGL)=698.968 | | E(DIHE)=2264.789 E(IMPR)=211.817 E(VDW )=1176.747 E(ELEC)=-20561.316 | | E(HARM)=0.000 E(CDIH)=11.552 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12868.258 E(kin)=2192.133 temperature=150.670 | | Etotal =-15060.391 grad(E)=19.710 E(BOND)=1089.015 E(ANGL)=699.225 | | E(DIHE)=2268.984 E(IMPR)=209.847 E(VDW )=1168.758 E(ELEC)=-20529.003 | | E(HARM)=0.000 E(CDIH)=9.117 E(NCS )=0.000 E(NOE )=23.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.340 E(kin)=17.878 temperature=1.229 | | Etotal =30.912 grad(E)=0.188 E(BOND)=13.532 E(ANGL)=12.435 | | E(DIHE)=4.241 E(IMPR)=8.066 E(VDW )=29.771 E(ELEC)=55.837 | | E(HARM)=0.000 E(CDIH)=1.535 E(NCS )=0.000 E(NOE )=4.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12756.215 E(kin)=2214.090 temperature=152.179 | | Etotal =-14970.305 grad(E)=19.952 E(BOND)=1100.244 E(ANGL)=713.945 | | E(DIHE)=2269.753 E(IMPR)=211.087 E(VDW )=1125.063 E(ELEC)=-20423.401 | | E(HARM)=0.000 E(CDIH)=9.755 E(NCS )=0.000 E(NOE )=23.247 | | 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 100 steps ----------------------- | E(kin)+E(total)=147.585 E(kin)=33.229 temperature=2.284 | | Etotal =119.172 grad(E)=0.371 E(BOND)=24.554 E(ANGL)=24.401 | | E(DIHE)=4.256 E(IMPR)=7.351 E(VDW )=49.665 E(ELEC)=119.119 | | E(HARM)=0.000 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=3.595 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12919.420 E(kin)=2167.770 temperature=148.996 | | Etotal =-15087.190 grad(E)=19.592 E(BOND)=1101.255 E(ANGL)=691.919 | | E(DIHE)=2252.825 E(IMPR)=206.803 E(VDW )=1177.542 E(ELEC)=-20558.652 | | E(HARM)=0.000 E(CDIH)=15.268 E(NCS )=0.000 E(NOE )=25.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12925.803 E(kin)=2185.628 temperature=150.223 | | Etotal =-15111.431 grad(E)=19.605 E(BOND)=1078.493 E(ANGL)=695.419 | | E(DIHE)=2257.804 E(IMPR)=207.951 E(VDW )=1172.112 E(ELEC)=-20557.147 | | E(HARM)=0.000 E(CDIH)=9.643 E(NCS )=0.000 E(NOE )=24.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.542 E(kin)=16.065 temperature=1.104 | | Etotal =19.135 grad(E)=0.178 E(BOND)=12.614 E(ANGL)=11.276 | | E(DIHE)=2.843 E(IMPR)=6.070 E(VDW )=6.767 E(ELEC)=16.632 | | E(HARM)=0.000 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=3.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12812.744 E(kin)=2204.603 temperature=151.527 | | Etotal =-15017.347 grad(E)=19.836 E(BOND)=1092.994 E(ANGL)=707.770 | | E(DIHE)=2265.770 E(IMPR)=210.042 E(VDW )=1140.746 E(ELEC)=-20467.983 | | E(HARM)=0.000 E(CDIH)=9.718 E(NCS )=0.000 E(NOE )=23.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.964 E(kin)=31.657 temperature=2.176 | | Etotal =118.389 grad(E)=0.359 E(BOND)=23.667 E(ANGL)=22.707 | | E(DIHE)=6.819 E(IMPR)=7.106 E(VDW )=46.385 E(ELEC)=116.305 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=3.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12948.208 E(kin)=2169.684 temperature=149.127 | | Etotal =-15117.892 grad(E)=19.722 E(BOND)=1083.673 E(ANGL)=727.845 | | E(DIHE)=2257.891 E(IMPR)=211.715 E(VDW )=1206.095 E(ELEC)=-20638.402 | | E(HARM)=0.000 E(CDIH)=8.445 E(NCS )=0.000 E(NOE )=24.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12930.960 E(kin)=2186.339 temperature=150.272 | | Etotal =-15117.299 grad(E)=19.602 E(BOND)=1079.932 E(ANGL)=694.665 | | E(DIHE)=2263.106 E(IMPR)=207.455 E(VDW )=1179.311 E(ELEC)=-20576.456 | | E(HARM)=0.000 E(CDIH)=10.675 E(NCS )=0.000 E(NOE )=24.012 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.054 E(kin)=11.076 temperature=0.761 | | Etotal =16.755 grad(E)=0.181 E(BOND)=16.688 E(ANGL)=16.495 | | E(DIHE)=6.540 E(IMPR)=4.649 E(VDW )=8.832 E(ELEC)=31.413 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=2.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12842.298 E(kin)=2200.037 temperature=151.213 | | Etotal =-15042.335 grad(E)=19.778 E(BOND)=1089.728 E(ANGL)=704.494 | | E(DIHE)=2265.104 E(IMPR)=209.395 E(VDW )=1150.387 E(ELEC)=-20495.101 | | E(HARM)=0.000 E(CDIH)=9.957 E(NCS )=0.000 E(NOE )=23.700 | | 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)=135.735 E(kin)=29.066 temperature=1.998 | | Etotal =111.604 grad(E)=0.339 E(BOND)=22.841 E(ANGL)=22.066 | | E(DIHE)=6.848 E(IMPR)=6.673 E(VDW )=43.727 E(ELEC)=112.241 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=3.199 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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 4881 SELRPN: 849 atoms have been selected out of 4881 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 4881 SELRPN: 849 atoms have been selected out of 4881 SELRPN: 849 atoms have been selected out of 4881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 95 atoms have been selected out of 4881 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 velocity [A/ps] : -0.00646 0.01733 -0.00518 ang. mom. [amu A/ps] : 93991.88977 23006.95878 -58696.26702 kin. ener. [Kcal/mol] : 0.10753 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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)=-13238.387 E(kin)=1845.745 temperature=126.862 | | Etotal =-15084.132 grad(E)=19.920 E(BOND)=1083.673 E(ANGL)=757.571 | | E(DIHE)=2257.891 E(IMPR)=215.749 E(VDW )=1206.095 E(ELEC)=-20638.402 | | E(HARM)=0.000 E(CDIH)=8.445 E(NCS )=0.000 E(NOE )=24.846 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13673.712 E(kin)=1826.629 temperature=125.548 | | Etotal =-15500.341 grad(E)=18.261 E(BOND)=1029.805 E(ANGL)=632.547 | | E(DIHE)=2254.552 E(IMPR)=184.805 E(VDW )=1172.364 E(ELEC)=-20805.032 | | E(HARM)=0.000 E(CDIH)=8.005 E(NCS )=0.000 E(NOE )=22.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13503.336 E(kin)=1870.850 temperature=128.588 | | Etotal =-15374.186 grad(E)=18.652 E(BOND)=1025.942 E(ANGL)=650.365 | | E(DIHE)=2258.266 E(IMPR)=198.202 E(VDW )=1181.077 E(ELEC)=-20722.741 | | E(HARM)=0.000 E(CDIH)=9.905 E(NCS )=0.000 E(NOE )=24.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.341 E(kin)=24.698 temperature=1.698 | | Etotal =117.749 grad(E)=0.348 E(BOND)=24.324 E(ANGL)=27.669 | | E(DIHE)=4.567 E(IMPR)=8.586 E(VDW )=15.181 E(ELEC)=57.357 | | E(HARM)=0.000 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=1.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13715.208 E(kin)=1816.997 temperature=124.886 | | Etotal =-15532.205 grad(E)=18.194 E(BOND)=1032.780 E(ANGL)=620.858 | | E(DIHE)=2257.246 E(IMPR)=182.965 E(VDW )=1290.884 E(ELEC)=-20946.440 | | E(HARM)=0.000 E(CDIH)=6.357 E(NCS )=0.000 E(NOE )=23.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13696.086 E(kin)=1823.607 temperature=125.341 | | Etotal =-15519.694 grad(E)=18.171 E(BOND)=1010.830 E(ANGL)=627.793 | | E(DIHE)=2253.782 E(IMPR)=185.349 E(VDW )=1226.729 E(ELEC)=-20854.331 | | E(HARM)=0.000 E(CDIH)=8.267 E(NCS )=0.000 E(NOE )=21.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.221 E(kin)=9.518 temperature=0.654 | | Etotal =13.495 grad(E)=0.104 E(BOND)=14.307 E(ANGL)=9.644 | | E(DIHE)=2.624 E(IMPR)=6.882 E(VDW )=31.933 E(ELEC)=49.247 | | E(HARM)=0.000 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=2.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13599.711 E(kin)=1847.229 temperature=126.964 | | Etotal =-15446.940 grad(E)=18.411 E(BOND)=1018.386 E(ANGL)=639.079 | | E(DIHE)=2256.024 E(IMPR)=191.776 E(VDW )=1203.903 E(ELEC)=-20788.536 | | E(HARM)=0.000 E(CDIH)=9.086 E(NCS )=0.000 E(NOE )=23.342 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.548 E(kin)=30.137 temperature=2.071 | | Etotal =110.980 grad(E)=0.352 E(BOND)=21.337 E(ANGL)=23.594 | | E(DIHE)=4.347 E(IMPR)=10.091 E(VDW )=33.855 E(ELEC)=84.774 | | E(HARM)=0.000 E(CDIH)=1.642 E(NCS )=0.000 E(NOE )=2.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13740.987 E(kin)=1793.756 temperature=123.289 | | Etotal =-15534.743 grad(E)=18.040 E(BOND)=1034.641 E(ANGL)=625.383 | | E(DIHE)=2262.479 E(IMPR)=178.158 E(VDW )=1319.164 E(ELEC)=-20982.065 | | E(HARM)=0.000 E(CDIH)=8.470 E(NCS )=0.000 E(NOE )=19.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13729.922 E(kin)=1821.032 temperature=125.164 | | Etotal =-15550.954 grad(E)=18.059 E(BOND)=1012.516 E(ANGL)=617.505 | | E(DIHE)=2258.844 E(IMPR)=186.835 E(VDW )=1332.428 E(ELEC)=-20987.140 | | E(HARM)=0.000 E(CDIH)=8.190 E(NCS )=0.000 E(NOE )=19.869 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.441 E(kin)=10.191 temperature=0.700 | | Etotal =12.463 grad(E)=0.122 E(BOND)=16.849 E(ANGL)=11.743 | | E(DIHE)=3.149 E(IMPR)=6.496 E(VDW )=18.964 E(ELEC)=26.700 | | E(HARM)=0.000 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=3.036 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13643.115 E(kin)=1838.496 temperature=126.364 | | Etotal =-15481.611 grad(E)=18.294 E(BOND)=1016.429 E(ANGL)=631.888 | | E(DIHE)=2256.964 E(IMPR)=190.129 E(VDW )=1246.745 E(ELEC)=-20854.737 | | E(HARM)=0.000 E(CDIH)=8.787 E(NCS )=0.000 E(NOE )=22.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.388 E(kin)=28.154 temperature=1.935 | | Etotal =103.282 grad(E)=0.339 E(BOND)=20.144 E(ANGL)=22.815 | | E(DIHE)=4.204 E(IMPR)=9.348 E(VDW )=67.489 E(ELEC)=117.448 | | E(HARM)=0.000 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=3.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13724.216 E(kin)=1819.429 temperature=125.053 | | Etotal =-15543.645 grad(E)=18.039 E(BOND)=1007.910 E(ANGL)=629.737 | | E(DIHE)=2265.558 E(IMPR)=182.472 E(VDW )=1220.189 E(ELEC)=-20879.357 | | E(HARM)=0.000 E(CDIH)=7.354 E(NCS )=0.000 E(NOE )=22.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13735.978 E(kin)=1817.423 temperature=124.915 | | Etotal =-15553.401 grad(E)=18.022 E(BOND)=1004.251 E(ANGL)=619.580 | | E(DIHE)=2265.515 E(IMPR)=183.816 E(VDW )=1261.887 E(ELEC)=-20920.256 | | E(HARM)=0.000 E(CDIH)=9.348 E(NCS )=0.000 E(NOE )=22.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.499 E(kin)=11.368 temperature=0.781 | | Etotal =13.843 grad(E)=0.114 E(BOND)=17.662 E(ANGL)=12.376 | | E(DIHE)=2.887 E(IMPR)=7.285 E(VDW )=31.095 E(ELEC)=37.310 | | E(HARM)=0.000 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=2.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13666.331 E(kin)=1833.228 temperature=126.002 | | Etotal =-15499.559 grad(E)=18.226 E(BOND)=1013.385 E(ANGL)=628.811 | | E(DIHE)=2259.102 E(IMPR)=188.551 E(VDW )=1250.530 E(ELEC)=-20871.117 | | E(HARM)=0.000 E(CDIH)=8.928 E(NCS )=0.000 E(NOE )=22.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.498 E(kin)=26.647 temperature=1.831 | | Etotal =94.945 grad(E)=0.322 E(BOND)=20.252 E(ANGL)=21.379 | | E(DIHE)=5.389 E(IMPR)=9.289 E(VDW )=60.834 E(ELEC)=107.230 | | E(HARM)=0.000 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=3.043 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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 4881 SELRPN: 849 atoms have been selected out of 4881 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 4881 SELRPN: 849 atoms have been selected out of 4881 SELRPN: 849 atoms have been selected out of 4881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 95 atoms have been selected out of 4881 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 velocity [A/ps] : -0.01044 -0.00332 -0.00856 ang. mom. [amu A/ps] : -45180.34472-106054.44798 12654.79162 kin. ener. [Kcal/mol] : 0.05635 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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)=-14077.084 E(kin)=1442.642 temperature=99.156 | | Etotal =-15519.726 grad(E)=18.169 E(BOND)=1007.910 E(ANGL)=653.656 | | E(DIHE)=2265.558 E(IMPR)=182.472 E(VDW )=1220.189 E(ELEC)=-20879.357 | | E(HARM)=0.000 E(CDIH)=7.354 E(NCS )=0.000 E(NOE )=22.492 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14464.188 E(kin)=1473.948 temperature=101.308 | | Etotal =-15938.136 grad(E)=16.318 E(BOND)=935.706 E(ANGL)=542.944 | | E(DIHE)=2257.813 E(IMPR)=182.831 E(VDW )=1294.688 E(ELEC)=-21182.004 | | E(HARM)=0.000 E(CDIH)=7.287 E(NCS )=0.000 E(NOE )=22.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14319.729 E(kin)=1502.269 temperature=103.254 | | Etotal =-15821.998 grad(E)=16.718 E(BOND)=936.094 E(ANGL)=562.351 | | E(DIHE)=2258.956 E(IMPR)=179.257 E(VDW )=1244.454 E(ELEC)=-21034.514 | | E(HARM)=0.000 E(CDIH)=8.445 E(NCS )=0.000 E(NOE )=22.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.045 E(kin)=27.059 temperature=1.860 | | Etotal =97.975 grad(E)=0.387 E(BOND)=22.882 E(ANGL)=23.961 | | E(DIHE)=3.543 E(IMPR)=6.640 E(VDW )=25.055 E(ELEC)=93.472 | | E(HARM)=0.000 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=2.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14501.212 E(kin)=1473.288 temperature=101.262 | | Etotal =-15974.500 grad(E)=15.877 E(BOND)=934.464 E(ANGL)=534.074 | | E(DIHE)=2253.647 E(IMPR)=169.973 E(VDW )=1345.423 E(ELEC)=-21242.951 | | E(HARM)=0.000 E(CDIH)=7.085 E(NCS )=0.000 E(NOE )=23.785 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14502.240 E(kin)=1458.890 temperature=100.273 | | Etotal =-15961.130 grad(E)=16.231 E(BOND)=921.118 E(ANGL)=541.750 | | E(DIHE)=2254.201 E(IMPR)=173.229 E(VDW )=1339.243 E(ELEC)=-21220.149 | | E(HARM)=0.000 E(CDIH)=7.481 E(NCS )=0.000 E(NOE )=21.997 | | 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)=12.197 E(kin)=15.593 temperature=1.072 | | Etotal =14.942 grad(E)=0.220 E(BOND)=21.703 E(ANGL)=9.972 | | E(DIHE)=2.190 E(IMPR)=4.593 E(VDW )=13.003 E(ELEC)=29.371 | | E(HARM)=0.000 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=1.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14410.984 E(kin)=1480.580 temperature=101.764 | | Etotal =-15891.564 grad(E)=16.474 E(BOND)=928.606 E(ANGL)=552.051 | | E(DIHE)=2256.579 E(IMPR)=176.243 E(VDW )=1291.848 E(ELEC)=-21127.331 | | E(HARM)=0.000 E(CDIH)=7.963 E(NCS )=0.000 E(NOE )=22.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.973 E(kin)=30.953 temperature=2.127 | | Etotal =98.745 grad(E)=0.398 E(BOND)=23.524 E(ANGL)=21.045 | | E(DIHE)=3.785 E(IMPR)=6.456 E(VDW )=51.426 E(ELEC)=115.823 | | E(HARM)=0.000 E(CDIH)=1.423 E(NCS )=0.000 E(NOE )=1.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14507.788 E(kin)=1452.142 temperature=99.809 | | Etotal =-15959.930 grad(E)=16.128 E(BOND)=922.377 E(ANGL)=545.583 | | E(DIHE)=2258.023 E(IMPR)=169.011 E(VDW )=1333.821 E(ELEC)=-21221.033 | | E(HARM)=0.000 E(CDIH)=11.644 E(NCS )=0.000 E(NOE )=20.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14513.930 E(kin)=1455.586 temperature=100.046 | | Etotal =-15969.516 grad(E)=16.201 E(BOND)=921.399 E(ANGL)=539.969 | | E(DIHE)=2256.243 E(IMPR)=169.746 E(VDW )=1355.966 E(ELEC)=-21243.498 | | E(HARM)=0.000 E(CDIH)=7.782 E(NCS )=0.000 E(NOE )=22.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.189 E(kin)=10.740 temperature=0.738 | | Etotal =11.519 grad(E)=0.207 E(BOND)=22.943 E(ANGL)=11.157 | | E(DIHE)=4.627 E(IMPR)=4.070 E(VDW )=18.043 E(ELEC)=28.804 | | E(HARM)=0.000 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=1.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14445.299 E(kin)=1472.248 temperature=101.191 | | Etotal =-15917.548 grad(E)=16.383 E(BOND)=926.204 E(ANGL)=548.023 | | E(DIHE)=2256.467 E(IMPR)=174.077 E(VDW )=1313.221 E(ELEC)=-21166.054 | | E(HARM)=0.000 E(CDIH)=7.903 E(NCS )=0.000 E(NOE )=22.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.295 E(kin)=28.566 temperature=1.963 | | Etotal =88.854 grad(E)=0.370 E(BOND)=23.578 E(ANGL)=19.214 | | E(DIHE)=4.088 E(IMPR)=6.533 E(VDW )=52.775 E(ELEC)=110.538 | | E(HARM)=0.000 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=1.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14528.730 E(kin)=1431.023 temperature=98.357 | | Etotal =-15959.753 grad(E)=16.334 E(BOND)=929.582 E(ANGL)=567.005 | | E(DIHE)=2254.949 E(IMPR)=174.919 E(VDW )=1297.006 E(ELEC)=-21215.353 | | E(HARM)=0.000 E(CDIH)=10.470 E(NCS )=0.000 E(NOE )=21.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14522.297 E(kin)=1457.457 temperature=100.174 | | Etotal =-15979.755 grad(E)=16.141 E(BOND)=917.003 E(ANGL)=544.824 | | E(DIHE)=2262.172 E(IMPR)=168.663 E(VDW )=1338.267 E(ELEC)=-21243.082 | | E(HARM)=0.000 E(CDIH)=8.083 E(NCS )=0.000 E(NOE )=24.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.222 E(kin)=11.268 temperature=0.774 | | Etotal =15.236 grad(E)=0.176 E(BOND)=19.778 E(ANGL)=14.599 | | E(DIHE)=4.585 E(IMPR)=4.848 E(VDW )=12.690 E(ELEC)=25.285 | | E(HARM)=0.000 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=2.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14464.549 E(kin)=1468.551 temperature=100.937 | | Etotal =-15933.100 grad(E)=16.323 E(BOND)=923.904 E(ANGL)=547.224 | | E(DIHE)=2257.893 E(IMPR)=172.724 E(VDW )=1319.482 E(ELEC)=-21185.311 | | E(HARM)=0.000 E(CDIH)=7.948 E(NCS )=0.000 E(NOE )=23.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.988 E(kin)=26.168 temperature=1.799 | | Etotal =81.883 grad(E)=0.348 E(BOND)=23.035 E(ANGL)=18.223 | | E(DIHE)=4.888 E(IMPR)=6.587 E(VDW )=47.400 E(ELEC)=102.158 | | E(HARM)=0.000 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=2.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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 4881 SELRPN: 849 atoms have been selected out of 4881 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 4881 SELRPN: 849 atoms have been selected out of 4881 SELRPN: 849 atoms have been selected out of 4881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 95 atoms have been selected out of 4881 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 velocity [A/ps] : -0.01203 0.00499 -0.00763 ang. mom. [amu A/ps] : -46423.56684 -18141.64169 70797.36579 kin. ener. [Kcal/mol] : 0.06649 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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)=-14883.328 E(kin)=1076.425 temperature=73.985 | | Etotal =-15959.753 grad(E)=16.334 E(BOND)=929.582 E(ANGL)=567.005 | | E(DIHE)=2254.949 E(IMPR)=174.919 E(VDW )=1297.006 E(ELEC)=-21215.353 | | E(HARM)=0.000 E(CDIH)=10.470 E(NCS )=0.000 E(NOE )=21.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15256.164 E(kin)=1110.990 temperature=76.361 | | Etotal =-16367.155 grad(E)=14.123 E(BOND)=828.585 E(ANGL)=458.012 | | E(DIHE)=2248.870 E(IMPR)=145.324 E(VDW )=1354.715 E(ELEC)=-21432.969 | | E(HARM)=0.000 E(CDIH)=9.077 E(NCS )=0.000 E(NOE )=21.230 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15124.196 E(kin)=1136.836 temperature=78.137 | | Etotal =-16261.031 grad(E)=14.580 E(BOND)=851.352 E(ANGL)=486.640 | | E(DIHE)=2256.704 E(IMPR)=151.037 E(VDW )=1304.150 E(ELEC)=-21340.898 | | E(HARM)=0.000 E(CDIH)=7.634 E(NCS )=0.000 E(NOE )=22.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.188 E(kin)=28.576 temperature=1.964 | | Etotal =89.819 grad(E)=0.401 E(BOND)=20.520 E(ANGL)=22.782 | | E(DIHE)=4.745 E(IMPR)=8.025 E(VDW )=23.858 E(ELEC)=77.321 | | E(HARM)=0.000 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=1.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15306.908 E(kin)=1103.231 temperature=75.827 | | Etotal =-16410.139 grad(E)=13.907 E(BOND)=842.818 E(ANGL)=449.521 | | E(DIHE)=2247.156 E(IMPR)=143.736 E(VDW )=1417.884 E(ELEC)=-21537.438 | | E(HARM)=0.000 E(CDIH)=5.863 E(NCS )=0.000 E(NOE )=20.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15286.076 E(kin)=1096.990 temperature=75.399 | | Etotal =-16383.066 grad(E)=14.115 E(BOND)=841.718 E(ANGL)=457.270 | | E(DIHE)=2249.849 E(IMPR)=143.621 E(VDW )=1419.563 E(ELEC)=-21524.144 | | E(HARM)=0.000 E(CDIH)=7.436 E(NCS )=0.000 E(NOE )=21.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.253 E(kin)=9.192 temperature=0.632 | | Etotal =15.944 grad(E)=0.163 E(BOND)=16.747 E(ANGL)=7.363 | | E(DIHE)=3.218 E(IMPR)=3.069 E(VDW )=32.762 E(ELEC)=49.694 | | E(HARM)=0.000 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=1.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15205.136 E(kin)=1116.913 temperature=76.768 | | Etotal =-16322.049 grad(E)=14.348 E(BOND)=846.535 E(ANGL)=471.955 | | E(DIHE)=2253.276 E(IMPR)=147.329 E(VDW )=1361.856 E(ELEC)=-21432.521 | | E(HARM)=0.000 E(CDIH)=7.535 E(NCS )=0.000 E(NOE )=21.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.780 E(kin)=29.111 temperature=2.001 | | Etotal =88.792 grad(E)=0.384 E(BOND)=19.338 E(ANGL)=22.411 | | E(DIHE)=5.309 E(IMPR)=7.118 E(VDW )=64.431 E(ELEC)=112.333 | | E(HARM)=0.000 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=1.617 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 655186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15306.768 E(kin)=1108.410 temperature=76.183 | | Etotal =-16415.178 grad(E)=13.906 E(BOND)=824.932 E(ANGL)=462.573 | | E(DIHE)=2251.493 E(IMPR)=148.523 E(VDW )=1432.940 E(ELEC)=-21561.061 | | E(HARM)=0.000 E(CDIH)=7.052 E(NCS )=0.000 E(NOE )=18.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15318.975 E(kin)=1091.307 temperature=75.008 | | Etotal =-16410.282 grad(E)=14.002 E(BOND)=839.036 E(ANGL)=456.679 | | E(DIHE)=2246.071 E(IMPR)=150.288 E(VDW )=1433.053 E(ELEC)=-21563.974 | | E(HARM)=0.000 E(CDIH)=6.729 E(NCS )=0.000 E(NOE )=21.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.668 E(kin)=10.577 temperature=0.727 | | Etotal =11.067 grad(E)=0.120 E(BOND)=17.808 E(ANGL)=6.348 | | E(DIHE)=3.360 E(IMPR)=2.947 E(VDW )=13.053 E(ELEC)=25.458 | | E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=1.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15243.082 E(kin)=1108.378 temperature=76.181 | | Etotal =-16351.460 grad(E)=14.232 E(BOND)=844.036 E(ANGL)=466.863 | | E(DIHE)=2250.874 E(IMPR)=148.315 E(VDW )=1385.588 E(ELEC)=-21476.339 | | E(HARM)=0.000 E(CDIH)=7.266 E(NCS )=0.000 E(NOE )=21.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.337 E(kin)=27.349 temperature=1.880 | | Etotal =83.826 grad(E)=0.360 E(BOND)=19.171 E(ANGL)=20.003 | | E(DIHE)=5.839 E(IMPR)=6.214 E(VDW )=62.855 E(ELEC)=111.662 | | E(HARM)=0.000 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=1.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15301.003 E(kin)=1081.705 temperature=74.348 | | Etotal =-16382.708 grad(E)=14.039 E(BOND)=831.677 E(ANGL)=481.396 | | E(DIHE)=2253.330 E(IMPR)=149.129 E(VDW )=1409.951 E(ELEC)=-21533.769 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=20.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15310.297 E(kin)=1090.015 temperature=74.919 | | Etotal =-16400.312 grad(E)=14.024 E(BOND)=834.801 E(ANGL)=461.408 | | E(DIHE)=2249.232 E(IMPR)=150.355 E(VDW )=1402.890 E(ELEC)=-21525.799 | | E(HARM)=0.000 E(CDIH)=6.813 E(NCS )=0.000 E(NOE )=19.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.310 E(kin)=8.214 temperature=0.565 | | Etotal =9.198 grad(E)=0.110 E(BOND)=15.541 E(ANGL)=10.526 | | E(DIHE)=2.798 E(IMPR)=5.339 E(VDW )=13.861 E(ELEC)=18.950 | | E(HARM)=0.000 E(CDIH)=1.353 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 200 steps ----------------------------- | E(kin)+E(total)=-15259.886 E(kin)=1103.787 temperature=75.866 | | Etotal =-16363.673 grad(E)=14.180 E(BOND)=841.727 E(ANGL)=465.499 | | E(DIHE)=2250.464 E(IMPR)=148.825 E(VDW )=1389.914 E(ELEC)=-21488.704 | | E(HARM)=0.000 E(CDIH)=7.153 E(NCS )=0.000 E(NOE )=21.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.420 E(kin)=25.319 temperature=1.740 | | Etotal =75.754 grad(E)=0.329 E(BOND)=18.762 E(ANGL)=18.259 | | E(DIHE)=5.294 E(IMPR)=6.072 E(VDW )=55.383 E(ELEC)=99.498 | | E(HARM)=0.000 E(CDIH)=1.317 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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 4881 SELRPN: 849 atoms have been selected out of 4881 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 4881 SELRPN: 849 atoms have been selected out of 4881 SELRPN: 849 atoms have been selected out of 4881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 95 atoms have been selected out of 4881 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 velocity [A/ps] : -0.00026 0.00720 -0.00751 ang. mom. [amu A/ps] : 32789.08020 63981.97878 -51865.95667 kin. ener. [Kcal/mol] : 0.03156 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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)=-15638.620 E(kin)=744.087 temperature=51.143 | | Etotal =-16382.708 grad(E)=14.039 E(BOND)=831.677 E(ANGL)=481.396 | | E(DIHE)=2253.330 E(IMPR)=149.129 E(VDW )=1409.951 E(ELEC)=-21533.769 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=20.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16054.504 E(kin)=736.415 temperature=50.615 | | Etotal =-16790.919 grad(E)=11.446 E(BOND)=750.082 E(ANGL)=387.209 | | E(DIHE)=2250.803 E(IMPR)=121.869 E(VDW )=1442.466 E(ELEC)=-21768.509 | | E(HARM)=0.000 E(CDIH)=6.388 E(NCS )=0.000 E(NOE )=18.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15913.944 E(kin)=777.549 temperature=53.443 | | Etotal =-16691.493 grad(E)=11.948 E(BOND)=765.653 E(ANGL)=398.099 | | E(DIHE)=2249.179 E(IMPR)=129.670 E(VDW )=1394.911 E(ELEC)=-21655.362 | | E(HARM)=0.000 E(CDIH)=6.894 E(NCS )=0.000 E(NOE )=19.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.016 E(kin)=32.018 temperature=2.201 | | Etotal =100.039 grad(E)=0.530 E(BOND)=18.530 E(ANGL)=23.716 | | E(DIHE)=2.749 E(IMPR)=4.484 E(VDW )=23.207 E(ELEC)=71.635 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=1.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16110.227 E(kin)=730.346 temperature=50.198 | | Etotal =-16840.574 grad(E)=11.175 E(BOND)=757.941 E(ANGL)=374.792 | | E(DIHE)=2245.195 E(IMPR)=125.782 E(VDW )=1482.185 E(ELEC)=-21851.505 | | E(HARM)=0.000 E(CDIH)=6.339 E(NCS )=0.000 E(NOE )=18.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16082.440 E(kin)=734.120 temperature=50.458 | | Etotal =-16816.559 grad(E)=11.327 E(BOND)=753.639 E(ANGL)=380.241 | | E(DIHE)=2247.568 E(IMPR)=125.396 E(VDW )=1476.923 E(ELEC)=-21825.533 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=19.145 | | 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)=14.434 E(kin)=9.005 temperature=0.619 | | Etotal =17.142 grad(E)=0.216 E(BOND)=9.592 E(ANGL)=7.348 | | E(DIHE)=2.935 E(IMPR)=2.439 E(VDW )=14.642 E(ELEC)=28.436 | | E(HARM)=0.000 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=1.075 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15998.192 E(kin)=755.834 temperature=51.950 | | Etotal =-16754.026 grad(E)=11.637 E(BOND)=759.646 E(ANGL)=389.170 | | E(DIHE)=2248.374 E(IMPR)=127.533 E(VDW )=1435.917 E(ELEC)=-21740.448 | | E(HARM)=0.000 E(CDIH)=6.478 E(NCS )=0.000 E(NOE )=19.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.565 E(kin)=32.010 temperature=2.200 | | Etotal =95.191 grad(E)=0.510 E(BOND)=15.930 E(ANGL)=19.696 | | E(DIHE)=2.956 E(IMPR)=4.195 E(VDW )=45.365 E(ELEC)=101.043 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=1.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16099.345 E(kin)=732.289 temperature=50.332 | | Etotal =-16831.634 grad(E)=11.146 E(BOND)=741.704 E(ANGL)=373.760 | | E(DIHE)=2246.690 E(IMPR)=122.827 E(VDW )=1473.967 E(ELEC)=-21814.689 | | E(HARM)=0.000 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=18.141 | | 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)=-16113.009 E(kin)=725.984 temperature=49.898 | | Etotal =-16838.993 grad(E)=11.230 E(BOND)=747.088 E(ANGL)=374.781 | | E(DIHE)=2245.969 E(IMPR)=126.609 E(VDW )=1496.949 E(ELEC)=-21856.655 | | E(HARM)=0.000 E(CDIH)=6.946 E(NCS )=0.000 E(NOE )=19.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.171 E(kin)=7.199 temperature=0.495 | | Etotal =9.793 grad(E)=0.123 E(BOND)=9.597 E(ANGL)=7.921 | | E(DIHE)=2.939 E(IMPR)=3.459 E(VDW )=9.061 E(ELEC)=18.018 | | E(HARM)=0.000 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=0.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16036.464 E(kin)=745.884 temperature=51.266 | | Etotal =-16782.348 grad(E)=11.502 E(BOND)=755.460 E(ANGL)=384.373 | | E(DIHE)=2247.572 E(IMPR)=127.225 E(VDW )=1456.261 E(ELEC)=-21779.183 | | E(HARM)=0.000 E(CDIH)=6.634 E(NCS )=0.000 E(NOE )=19.309 | | 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 150 steps ----------------------- | E(kin)+E(total)=114.531 E(kin)=29.973 temperature=2.060 | | Etotal =87.619 grad(E)=0.464 E(BOND)=15.327 E(ANGL)=18.043 | | E(DIHE)=3.160 E(IMPR)=3.989 E(VDW )=47.192 E(ELEC)=99.577 | | E(HARM)=0.000 E(CDIH)=1.024 E(NCS )=0.000 E(NOE )=1.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16092.771 E(kin)=718.670 temperature=49.396 | | Etotal =-16811.441 grad(E)=11.501 E(BOND)=749.518 E(ANGL)=386.093 | | E(DIHE)=2251.145 E(IMPR)=128.011 E(VDW )=1396.456 E(ELEC)=-21752.394 | | E(HARM)=0.000 E(CDIH)=8.574 E(NCS )=0.000 E(NOE )=21.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16098.786 E(kin)=726.723 temperature=49.949 | | Etotal =-16825.510 grad(E)=11.279 E(BOND)=746.929 E(ANGL)=379.101 | | E(DIHE)=2251.837 E(IMPR)=126.492 E(VDW )=1433.789 E(ELEC)=-21791.693 | | E(HARM)=0.000 E(CDIH)=6.962 E(NCS )=0.000 E(NOE )=21.073 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.125 E(kin)=7.115 temperature=0.489 | | Etotal =7.583 grad(E)=0.109 E(BOND)=10.867 E(ANGL)=4.903 | | E(DIHE)=2.536 E(IMPR)=3.354 E(VDW )=28.593 E(ELEC)=30.318 | | E(HARM)=0.000 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=1.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16052.045 E(kin)=741.094 temperature=50.937 | | Etotal =-16793.139 grad(E)=11.446 E(BOND)=753.327 E(ANGL)=383.055 | | E(DIHE)=2248.638 E(IMPR)=127.042 E(VDW )=1450.643 E(ELEC)=-21782.311 | | E(HARM)=0.000 E(CDIH)=6.716 E(NCS )=0.000 E(NOE )=19.750 | | 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 200 steps ----------------------- | E(kin)+E(total)=102.804 E(kin)=27.482 temperature=1.889 | | Etotal =78.240 grad(E)=0.417 E(BOND)=14.811 E(ANGL)=15.981 | | E(DIHE)=3.537 E(IMPR)=3.853 E(VDW )=44.378 E(ELEC)=87.726 | | E(HARM)=0.000 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=1.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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 4881 SELRPN: 849 atoms have been selected out of 4881 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 4881 SELRPN: 849 atoms have been selected out of 4881 SELRPN: 849 atoms have been selected out of 4881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 SELRPN: 4881 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 SELRPN: 5 atoms have been selected out of 4881 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 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 SELRPN: 7 atoms have been selected out of 4881 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 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 SELRPN: 6 atoms have been selected out of 4881 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 95 atoms have been selected out of 4881 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 SELRPN: 102 atoms have been selected out of 4881 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4881 atoms have been selected out of 4881 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= 14643 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 velocity [A/ps] : -0.00566 -0.00794 -0.00163 ang. mom. [amu A/ps] : 9921.31538 1744.59893 -26598.53675 kin. ener. [Kcal/mol] : 0.02853 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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)=-16449.034 E(kin)=362.408 temperature=24.909 | | Etotal =-16811.441 grad(E)=11.501 E(BOND)=749.518 E(ANGL)=386.093 | | E(DIHE)=2251.145 E(IMPR)=128.011 E(VDW )=1396.456 E(ELEC)=-21752.394 | | E(HARM)=0.000 E(CDIH)=8.574 E(NCS )=0.000 E(NOE )=21.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16841.735 E(kin)=378.206 temperature=25.995 | | Etotal =-17219.940 grad(E)=7.854 E(BOND)=658.857 E(ANGL)=302.886 | | E(DIHE)=2240.346 E(IMPR)=100.868 E(VDW )=1478.048 E(ELEC)=-22026.816 | | E(HARM)=0.000 E(CDIH)=7.019 E(NCS )=0.000 E(NOE )=18.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16702.670 E(kin)=411.414 temperature=28.277 | | Etotal =-17114.083 grad(E)=8.704 E(BOND)=670.150 E(ANGL)=313.774 | | E(DIHE)=2245.588 E(IMPR)=110.923 E(VDW )=1412.414 E(ELEC)=-21894.356 | | E(HARM)=0.000 E(CDIH)=6.328 E(NCS )=0.000 E(NOE )=21.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.824 E(kin)=28.473 temperature=1.957 | | Etotal =97.907 grad(E)=0.694 E(BOND)=14.623 E(ANGL)=17.412 | | E(DIHE)=4.356 E(IMPR)=5.371 E(VDW )=34.709 E(ELEC)=93.706 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=1.661 | | 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 659575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16882.008 E(kin)=366.566 temperature=25.195 | | Etotal =-17248.575 grad(E)=7.731 E(BOND)=667.787 E(ANGL)=284.541 | | E(DIHE)=2241.330 E(IMPR)=109.530 E(VDW )=1537.072 E(ELEC)=-22114.494 | | E(HARM)=0.000 E(CDIH)=6.160 E(NCS )=0.000 E(NOE )=19.499 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16864.185 E(kin)=368.342 temperature=25.317 | | Etotal =-17232.527 grad(E)=7.904 E(BOND)=659.928 E(ANGL)=297.127 | | E(DIHE)=2240.611 E(IMPR)=106.716 E(VDW )=1522.209 E(ELEC)=-22083.817 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=18.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.135 E(kin)=7.379 temperature=0.507 | | Etotal =13.503 grad(E)=0.216 E(BOND)=7.871 E(ANGL)=4.998 | | E(DIHE)=0.780 E(IMPR)=2.182 E(VDW )=15.635 E(ELEC)=26.669 | | E(HARM)=0.000 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=0.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16783.427 E(kin)=389.878 temperature=26.797 | | Etotal =-17173.305 grad(E)=8.304 E(BOND)=665.039 E(ANGL)=305.450 | | E(DIHE)=2243.100 E(IMPR)=108.819 E(VDW )=1467.311 E(ELEC)=-21989.087 | | E(HARM)=0.000 E(CDIH)=6.191 E(NCS )=0.000 E(NOE )=19.871 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.875 E(kin)=29.939 temperature=2.058 | | Etotal =91.604 grad(E)=0.651 E(BOND)=12.807 E(ANGL)=15.276 | | E(DIHE)=3.998 E(IMPR)=4.607 E(VDW )=61.142 E(ELEC)=117.132 | | E(HARM)=0.000 E(CDIH)=0.612 E(NCS )=0.000 E(NOE )=1.772 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 660258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16883.350 E(kin)=367.681 temperature=25.272 | | Etotal =-17251.030 grad(E)=7.725 E(BOND)=654.988 E(ANGL)=293.791 | | E(DIHE)=2239.692 E(IMPR)=107.701 E(VDW )=1528.290 E(ELEC)=-22098.283 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=17.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16886.350 E(kin)=363.988 temperature=25.018 | | Etotal =-17250.338 grad(E)=7.785 E(BOND)=658.756 E(ANGL)=292.519 | | E(DIHE)=2240.093 E(IMPR)=106.047 E(VDW )=1538.023 E(ELEC)=-22109.735 | | E(HARM)=0.000 E(CDIH)=5.722 E(NCS )=0.000 E(NOE )=18.237 | | 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 50 steps ----------------------- | E(kin)+E(total)=2.550 E(kin)=4.796 temperature=0.330 | | Etotal =4.892 grad(E)=0.095 E(BOND)=5.324 E(ANGL)=3.529 | | E(DIHE)=0.587 E(IMPR)=1.798 E(VDW )=6.928 E(ELEC)=7.569 | | E(HARM)=0.000 E(CDIH)=0.538 E(NCS )=0.000 E(NOE )=1.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16817.735 E(kin)=381.248 temperature=26.204 | | Etotal =-17198.983 grad(E)=8.131 E(BOND)=662.945 E(ANGL)=301.140 | | E(DIHE)=2242.097 E(IMPR)=107.895 E(VDW )=1490.882 E(ELEC)=-22029.303 | | E(HARM)=0.000 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=19.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.793 E(kin)=27.463 temperature=1.888 | | Etotal =83.192 grad(E)=0.588 E(BOND)=11.295 E(ANGL)=14.032 | | E(DIHE)=3.575 E(IMPR)=4.115 E(VDW )=60.161 E(ELEC)=111.357 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=1.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16854.832 E(kin)=354.857 temperature=24.390 | | Etotal =-17209.689 grad(E)=8.097 E(BOND)=662.889 E(ANGL)=310.230 | | E(DIHE)=2239.631 E(IMPR)=107.797 E(VDW )=1494.937 E(ELEC)=-22048.215 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=18.001 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16876.380 E(kin)=360.021 temperature=24.745 | | Etotal =-17236.401 grad(E)=7.848 E(BOND)=657.581 E(ANGL)=296.812 | | E(DIHE)=2237.615 E(IMPR)=107.259 E(VDW )=1507.228 E(ELEC)=-22066.364 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=17.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.970 E(kin)=4.560 temperature=0.313 | | Etotal =12.247 grad(E)=0.080 E(BOND)=6.820 E(ANGL)=5.557 | | E(DIHE)=2.019 E(IMPR)=2.435 E(VDW )=7.358 E(ELEC)=13.508 | | E(HARM)=0.000 E(CDIH)=0.419 E(NCS )=0.000 E(NOE )=0.919 | | E(COUP)=0.000 E(CARB)=0.000 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)=-16832.396 E(kin)=375.941 temperature=25.839 | | Etotal =-17208.337 grad(E)=8.060 E(BOND)=661.604 E(ANGL)=300.058 | | E(DIHE)=2240.977 E(IMPR)=107.736 E(VDW )=1494.968 E(ELEC)=-22038.568 | | E(HARM)=0.000 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=18.879 | | 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 200 steps ----------------------- | E(kin)+E(total)=96.847 E(kin)=25.599 temperature=1.760 | | Etotal =74.099 grad(E)=0.525 E(BOND)=10.616 E(ANGL)=12.605 | | E(DIHE)=3.791 E(IMPR)=3.776 E(VDW )=52.708 E(ELEC)=97.997 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=1.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.70858 -4.69423 -22.81846 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= 14643 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17209.689 grad(E)=8.097 E(BOND)=662.889 E(ANGL)=310.230 | | E(DIHE)=2239.631 E(IMPR)=107.797 E(VDW )=1494.937 E(ELEC)=-22048.215 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=18.001 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17217.633 grad(E)=7.795 E(BOND)=659.107 E(ANGL)=307.051 | | E(DIHE)=2239.580 E(IMPR)=106.836 E(VDW )=1494.829 E(ELEC)=-22048.056 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=17.992 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17275.437 grad(E)=5.440 E(BOND)=630.041 E(ANGL)=284.033 | | E(DIHE)=2239.167 E(IMPR)=101.127 E(VDW )=1493.947 E(ELEC)=-22046.623 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=17.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17317.331 grad(E)=5.363 E(BOND)=599.938 E(ANGL)=268.011 | | E(DIHE)=2238.644 E(IMPR)=104.458 E(VDW )=1492.736 E(ELEC)=-22043.967 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=17.776 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17324.533 grad(E)=8.502 E(BOND)=583.010 E(ANGL)=264.153 | | E(DIHE)=2238.003 E(IMPR)=120.740 E(VDW )=1490.835 E(ELEC)=-22044.001 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=17.674 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17342.888 grad(E)=3.892 E(BOND)=587.630 E(ANGL)=264.540 | | E(DIHE)=2238.257 E(IMPR)=96.268 E(VDW )=1491.637 E(ELEC)=-22043.984 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=17.718 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17364.591 grad(E)=2.596 E(BOND)=579.048 E(ANGL)=258.139 | | E(DIHE)=2238.124 E(IMPR)=92.875 E(VDW )=1490.436 E(ELEC)=-22045.823 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=17.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17377.599 grad(E)=2.660 E(BOND)=576.265 E(ANGL)=252.805 | | E(DIHE)=2237.995 E(IMPR)=92.851 E(VDW )=1488.767 E(ELEC)=-22048.738 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=17.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17384.670 grad(E)=4.757 E(BOND)=573.914 E(ANGL)=249.538 | | E(DIHE)=2238.030 E(IMPR)=98.287 E(VDW )=1486.543 E(ELEC)=-22053.481 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=17.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17387.963 grad(E)=2.889 E(BOND)=573.864 E(ANGL)=250.177 | | E(DIHE)=2237.980 E(IMPR)=92.008 E(VDW )=1487.310 E(ELEC)=-22051.769 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=17.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17400.252 grad(E)=2.358 E(BOND)=571.515 E(ANGL)=247.510 | | E(DIHE)=2238.011 E(IMPR)=90.176 E(VDW )=1485.585 E(ELEC)=-22055.563 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=17.501 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17400.691 grad(E)=2.820 E(BOND)=571.565 E(ANGL)=247.218 | | E(DIHE)=2238.030 E(IMPR)=91.167 E(VDW )=1485.218 E(ELEC)=-22056.427 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=17.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17414.852 grad(E)=2.284 E(BOND)=570.436 E(ANGL)=243.531 | | E(DIHE)=2238.027 E(IMPR)=89.536 E(VDW )=1483.115 E(ELEC)=-22061.876 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=17.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17415.260 grad(E)=2.684 E(BOND)=570.792 E(ANGL)=243.171 | | E(DIHE)=2238.049 E(IMPR)=90.599 E(VDW )=1482.740 E(ELEC)=-22062.966 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=17.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17425.350 grad(E)=3.071 E(BOND)=571.521 E(ANGL)=239.747 | | E(DIHE)=2238.161 E(IMPR)=93.401 E(VDW )=1480.797 E(ELEC)=-22071.076 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=17.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17425.942 grad(E)=2.433 E(BOND)=570.865 E(ANGL)=240.088 | | E(DIHE)=2238.128 E(IMPR)=91.261 E(VDW )=1481.120 E(ELEC)=-22069.537 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=17.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17437.998 grad(E)=1.828 E(BOND)=571.085 E(ANGL)=237.471 | | E(DIHE)=2237.875 E(IMPR)=90.127 E(VDW )=1479.852 E(ELEC)=-22076.424 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=17.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17439.949 grad(E)=2.529 E(BOND)=572.751 E(ANGL)=236.784 | | E(DIHE)=2237.785 E(IMPR)=91.999 E(VDW )=1479.255 E(ELEC)=-22080.504 | | E(HARM)=0.000 E(CDIH)=4.885 E(NCS )=0.000 E(NOE )=17.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17454.883 grad(E)=2.545 E(BOND)=573.002 E(ANGL)=235.579 | | E(DIHE)=2237.091 E(IMPR)=92.971 E(VDW )=1477.981 E(ELEC)=-22093.451 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=16.858 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17454.948 grad(E)=2.718 E(BOND)=573.259 E(ANGL)=235.685 | | E(DIHE)=2237.048 E(IMPR)=93.542 E(VDW )=1477.928 E(ELEC)=-22094.359 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=16.843 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17461.835 grad(E)=4.066 E(BOND)=575.316 E(ANGL)=236.513 | | E(DIHE)=2236.504 E(IMPR)=98.715 E(VDW )=1476.985 E(ELEC)=-22107.674 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=16.609 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17464.681 grad(E)=2.461 E(BOND)=573.517 E(ANGL)=235.719 | | E(DIHE)=2236.672 E(IMPR)=93.407 E(VDW )=1477.173 E(ELEC)=-22103.013 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=16.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17474.373 grad(E)=1.509 E(BOND)=573.795 E(ANGL)=234.319 | | E(DIHE)=2236.555 E(IMPR)=92.145 E(VDW )=1476.339 E(ELEC)=-22109.170 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=16.582 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17474.845 grad(E)=1.801 E(BOND)=574.561 E(ANGL)=234.255 | | E(DIHE)=2236.534 E(IMPR)=92.873 E(VDW )=1476.181 E(ELEC)=-22110.855 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=16.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17480.298 grad(E)=1.953 E(BOND)=574.082 E(ANGL)=233.041 | | E(DIHE)=2236.626 E(IMPR)=92.825 E(VDW )=1475.879 E(ELEC)=-22114.262 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=16.516 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17480.298 grad(E)=1.958 E(BOND)=574.083 E(ANGL)=233.040 | | E(DIHE)=2236.626 E(IMPR)=92.833 E(VDW )=1475.878 E(ELEC)=-22114.269 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=16.516 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17486.679 grad(E)=1.659 E(BOND)=573.275 E(ANGL)=232.242 | | E(DIHE)=2236.575 E(IMPR)=91.672 E(VDW )=1475.770 E(ELEC)=-22117.713 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=16.491 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17486.868 grad(E)=1.958 E(BOND)=573.364 E(ANGL)=232.229 | | E(DIHE)=2236.568 E(IMPR)=92.105 E(VDW )=1475.777 E(ELEC)=-22118.415 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=16.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17493.202 grad(E)=2.311 E(BOND)=571.951 E(ANGL)=232.115 | | E(DIHE)=2236.377 E(IMPR)=92.573 E(VDW )=1475.875 E(ELEC)=-22123.686 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=16.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17493.210 grad(E)=2.230 E(BOND)=571.959 E(ANGL)=232.091 | | E(DIHE)=2236.382 E(IMPR)=92.406 E(VDW )=1475.866 E(ELEC)=-22123.503 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=16.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17500.170 grad(E)=1.475 E(BOND)=571.051 E(ANGL)=232.813 | | E(DIHE)=2236.184 E(IMPR)=91.035 E(VDW )=1476.292 E(ELEC)=-22129.193 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=16.443 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17500.237 grad(E)=1.616 E(BOND)=571.124 E(ANGL)=232.991 | | E(DIHE)=2236.165 E(IMPR)=91.270 E(VDW )=1476.360 E(ELEC)=-22129.805 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=16.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17505.253 grad(E)=1.047 E(BOND)=569.933 E(ANGL)=232.413 | | E(DIHE)=2236.031 E(IMPR)=90.715 E(VDW )=1476.716 E(ELEC)=-22132.599 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=16.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17506.002 grad(E)=1.359 E(BOND)=569.964 E(ANGL)=232.452 | | E(DIHE)=2235.977 E(IMPR)=91.311 E(VDW )=1476.976 E(ELEC)=-22134.168 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=16.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17510.172 grad(E)=1.464 E(BOND)=568.992 E(ANGL)=231.590 | | E(DIHE)=2236.098 E(IMPR)=91.285 E(VDW )=1477.405 E(ELEC)=-22136.927 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=16.450 | | E(COUP)=0.000 E(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 =-17510.173 grad(E)=1.496 E(BOND)=568.992 E(ANGL)=231.585 | | E(DIHE)=2236.102 E(IMPR)=91.336 E(VDW )=1477.416 E(ELEC)=-22136.987 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=16.450 | | E(COUP)=0.000 E(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 =-17514.357 grad(E)=1.750 E(BOND)=568.776 E(ANGL)=230.470 | | E(DIHE)=2236.010 E(IMPR)=92.263 E(VDW )=1477.941 E(ELEC)=-22141.226 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=16.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17514.357 grad(E)=1.755 E(BOND)=568.777 E(ANGL)=230.468 | | E(DIHE)=2236.009 E(IMPR)=92.272 E(VDW )=1477.943 E(ELEC)=-22141.237 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=16.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17519.552 grad(E)=1.259 E(BOND)=569.626 E(ANGL)=229.970 | | E(DIHE)=2235.832 E(IMPR)=91.679 E(VDW )=1478.696 E(ELEC)=-22146.866 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=16.539 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17519.874 grad(E)=1.563 E(BOND)=570.223 E(ANGL)=230.050 | | E(DIHE)=2235.788 E(IMPR)=92.184 E(VDW )=1478.982 E(ELEC)=-22148.652 | | E(HARM)=0.000 E(CDIH)=4.990 E(NCS )=0.000 E(NOE )=16.560 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17523.720 grad(E)=1.958 E(BOND)=571.878 E(ANGL)=229.889 | | E(DIHE)=2235.899 E(IMPR)=92.811 E(VDW )=1480.068 E(ELEC)=-22155.877 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=16.654 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-17523.776 grad(E)=1.741 E(BOND)=571.624 E(ANGL)=229.856 | | E(DIHE)=2235.885 E(IMPR)=92.424 E(VDW )=1479.940 E(ELEC)=-22155.108 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=16.643 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17528.455 grad(E)=1.158 E(BOND)=573.244 E(ANGL)=229.737 | | E(DIHE)=2235.874 E(IMPR)=91.450 E(VDW )=1481.085 E(ELEC)=-22161.502 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=16.743 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17528.649 grad(E)=1.379 E(BOND)=573.920 E(ANGL)=229.870 | | E(DIHE)=2235.877 E(IMPR)=91.688 E(VDW )=1481.404 E(ELEC)=-22163.086 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=16.770 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17531.899 grad(E)=1.553 E(BOND)=573.786 E(ANGL)=228.987 | | E(DIHE)=2235.825 E(IMPR)=91.674 E(VDW )=1482.710 E(ELEC)=-22166.614 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=16.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17531.912 grad(E)=1.652 E(BOND)=573.817 E(ANGL)=228.952 | | E(DIHE)=2235.822 E(IMPR)=91.805 E(VDW )=1482.801 E(ELEC)=-22166.846 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=16.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17535.598 grad(E)=1.067 E(BOND)=573.768 E(ANGL)=228.016 | | E(DIHE)=2235.889 E(IMPR)=90.593 E(VDW )=1484.455 E(ELEC)=-22170.116 | | E(HARM)=0.000 E(CDIH)=4.885 E(NCS )=0.000 E(NOE )=16.912 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17535.661 grad(E)=1.200 E(BOND)=573.895 E(ANGL)=227.952 | | E(DIHE)=2235.902 E(IMPR)=90.665 E(VDW )=1484.715 E(ELEC)=-22170.599 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=16.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17538.525 grad(E)=0.838 E(BOND)=573.682 E(ANGL)=227.433 | | E(DIHE)=2235.901 E(IMPR)=90.249 E(VDW )=1485.819 E(ELEC)=-22173.360 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =-17539.261 grad(E)=1.161 E(BOND)=573.991 E(ANGL)=227.326 | | E(DIHE)=2235.915 E(IMPR)=90.636 E(VDW )=1486.776 E(ELEC)=-22175.625 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=16.965 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17542.024 grad(E)=1.541 E(BOND)=574.003 E(ANGL)=227.197 | | E(DIHE)=2235.898 E(IMPR)=91.011 E(VDW )=1488.774 E(ELEC)=-22180.649 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=16.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-17542.122 grad(E)=1.287 E(BOND)=573.885 E(ANGL)=227.140 | | E(DIHE)=2235.896 E(IMPR)=90.638 E(VDW )=1488.449 E(ELEC)=-22179.867 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=16.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17544.919 grad(E)=1.296 E(BOND)=573.195 E(ANGL)=226.707 | | E(DIHE)=2235.869 E(IMPR)=90.674 E(VDW )=1490.164 E(ELEC)=-22183.344 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=16.914 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17544.921 grad(E)=1.268 E(BOND)=573.195 E(ANGL)=226.707 | | E(DIHE)=2235.870 E(IMPR)=90.637 E(VDW )=1490.125 E(ELEC)=-22183.269 | | E(HARM)=0.000 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=16.915 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17547.914 grad(E)=0.963 E(BOND)=571.782 E(ANGL)=225.655 | | E(DIHE)=2235.948 E(IMPR)=90.289 E(VDW )=1491.873 E(ELEC)=-22185.314 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=16.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17547.937 grad(E)=1.050 E(BOND)=571.713 E(ANGL)=225.601 | | E(DIHE)=2235.958 E(IMPR)=90.393 E(VDW )=1492.049 E(ELEC)=-22185.510 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=16.841 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17550.359 grad(E)=0.928 E(BOND)=570.792 E(ANGL)=225.032 | | E(DIHE)=2236.123 E(IMPR)=90.107 E(VDW )=1493.347 E(ELEC)=-22187.438 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=16.776 | | 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= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-17550.442 grad(E)=1.108 E(BOND)=570.720 E(ANGL)=224.989 | | E(DIHE)=2236.162 E(IMPR)=90.262 E(VDW )=1493.645 E(ELEC)=-22187.863 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=16.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-17551.253 grad(E)=1.771 E(BOND)=571.149 E(ANGL)=225.253 | | E(DIHE)=2236.100 E(IMPR)=91.153 E(VDW )=1495.324 E(ELEC)=-22191.681 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=16.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17551.936 grad(E)=0.957 E(BOND)=570.815 E(ANGL)=225.043 | | E(DIHE)=2236.120 E(IMPR)=90.076 E(VDW )=1494.630 E(ELEC)=-22190.143 | | E(HARM)=0.000 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=16.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17553.556 grad(E)=0.723 E(BOND)=571.060 E(ANGL)=225.247 | | E(DIHE)=2236.001 E(IMPR)=89.860 E(VDW )=1495.393 E(ELEC)=-22192.609 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=16.661 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17553.969 grad(E)=1.057 E(BOND)=571.514 E(ANGL)=225.581 | | E(DIHE)=2235.909 E(IMPR)=90.139 E(VDW )=1496.042 E(ELEC)=-22194.629 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=16.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17555.469 grad(E)=1.371 E(BOND)=572.110 E(ANGL)=225.834 | | E(DIHE)=2235.876 E(IMPR)=90.557 E(VDW )=1497.618 E(ELEC)=-22198.967 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=16.570 | | 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-17555.580 grad(E)=1.065 E(BOND)=571.912 E(ANGL)=225.736 | | E(DIHE)=2235.881 E(IMPR)=90.181 E(VDW )=1497.281 E(ELEC)=-22198.066 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=16.580 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17557.616 grad(E)=0.825 E(BOND)=571.768 E(ANGL)=225.244 | | E(DIHE)=2235.805 E(IMPR)=90.193 E(VDW )=1498.625 E(ELEC)=-22200.747 | | E(HARM)=0.000 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=16.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17557.768 grad(E)=1.054 E(BOND)=571.867 E(ANGL)=225.168 | | E(DIHE)=2235.782 E(IMPR)=90.496 E(VDW )=1499.124 E(ELEC)=-22201.705 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=16.546 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17558.861 grad(E)=1.579 E(BOND)=572.116 E(ANGL)=224.818 | | E(DIHE)=2235.631 E(IMPR)=91.388 E(VDW )=1501.076 E(ELEC)=-22205.302 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=16.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17559.204 grad(E)=1.003 E(BOND)=571.917 E(ANGL)=224.859 | | E(DIHE)=2235.677 E(IMPR)=90.609 E(VDW )=1500.420 E(ELEC)=-22204.123 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=16.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17560.880 grad(E)=0.675 E(BOND)=572.251 E(ANGL)=224.697 | | E(DIHE)=2235.741 E(IMPR)=90.334 E(VDW )=1501.618 E(ELEC)=-22206.874 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=16.512 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-17561.038 grad(E)=0.858 E(BOND)=572.539 E(ANGL)=224.723 | | E(DIHE)=2235.771 E(IMPR)=90.488 E(VDW )=1502.130 E(ELEC)=-22208.014 | | E(HARM)=0.000 E(CDIH)=4.818 E(NCS )=0.000 E(NOE )=16.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17562.818 grad(E)=0.656 E(BOND)=573.006 E(ANGL)=224.827 | | E(DIHE)=2235.920 E(IMPR)=90.056 E(VDW )=1503.453 E(ELEC)=-22211.433 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=16.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17563.023 grad(E)=0.877 E(BOND)=573.410 E(ANGL)=224.996 | | E(DIHE)=2236.000 E(IMPR)=90.145 E(VDW )=1504.102 E(ELEC)=-22213.049 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=16.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0004 ----------------------- | Etotal =-17564.499 grad(E)=1.203 E(BOND)=573.761 E(ANGL)=224.937 | | E(DIHE)=2235.826 E(IMPR)=90.553 E(VDW )=1506.310 E(ELEC)=-22217.348 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=16.549 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17564.603 grad(E)=0.940 E(BOND)=573.595 E(ANGL)=224.890 | | E(DIHE)=2235.858 E(IMPR)=90.239 E(VDW )=1505.847 E(ELEC)=-22216.472 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=16.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17565.765 grad(E)=1.129 E(BOND)=573.363 E(ANGL)=224.466 | | E(DIHE)=2235.735 E(IMPR)=90.487 E(VDW )=1507.754 E(ELEC)=-22219.055 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=16.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-17565.852 grad(E)=0.871 E(BOND)=573.352 E(ANGL)=224.516 | | E(DIHE)=2235.758 E(IMPR)=90.216 E(VDW )=1507.347 E(ELEC)=-22218.516 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=16.596 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17567.199 grad(E)=0.733 E(BOND)=572.799 E(ANGL)=224.168 | | E(DIHE)=2235.683 E(IMPR)=90.057 E(VDW )=1508.730 E(ELEC)=-22220.146 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=16.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17567.295 grad(E)=0.940 E(BOND)=572.697 E(ANGL)=224.108 | | E(DIHE)=2235.660 E(IMPR)=90.205 E(VDW )=1509.223 E(ELEC)=-22220.713 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=16.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17568.305 grad(E)=1.080 E(BOND)=572.365 E(ANGL)=224.062 | | E(DIHE)=2235.511 E(IMPR)=90.395 E(VDW )=1511.273 E(ELEC)=-22223.562 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=16.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17568.405 grad(E)=0.803 E(BOND)=572.386 E(ANGL)=224.037 | | E(DIHE)=2235.544 E(IMPR)=90.122 E(VDW )=1510.793 E(ELEC)=-22222.906 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=16.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17569.542 grad(E)=0.572 E(BOND)=572.299 E(ANGL)=224.110 | | E(DIHE)=2235.448 E(IMPR)=89.908 E(VDW )=1512.030 E(ELEC)=-22225.052 | | E(HARM)=0.000 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=16.815 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17569.765 grad(E)=0.790 E(BOND)=572.401 E(ANGL)=224.271 | | E(DIHE)=2235.389 E(IMPR)=90.010 E(VDW )=1512.889 E(ELEC)=-22226.510 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=16.852 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17570.226 grad(E)=1.395 E(BOND)=572.618 E(ANGL)=224.383 | | E(DIHE)=2235.352 E(IMPR)=90.661 E(VDW )=1514.955 E(ELEC)=-22230.034 | | E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=16.919 | | E(COUP)=0.000 E(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 =-17570.564 grad(E)=0.786 E(BOND)=572.464 E(ANGL)=224.292 | | E(DIHE)=2235.364 E(IMPR)=90.015 E(VDW )=1514.132 E(ELEC)=-22228.647 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=16.892 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17571.696 grad(E)=0.523 E(BOND)=572.444 E(ANGL)=223.924 | | E(DIHE)=2235.433 E(IMPR)=89.940 E(VDW )=1515.391 E(ELEC)=-22230.614 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=16.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17571.958 grad(E)=0.700 E(BOND)=572.639 E(ANGL)=223.768 | | E(DIHE)=2235.494 E(IMPR)=90.117 E(VDW )=1516.375 E(ELEC)=-22232.121 | | E(HARM)=0.000 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=16.937 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17573.267 grad(E)=0.665 E(BOND)=572.620 E(ANGL)=223.206 | | E(DIHE)=2235.505 E(IMPR)=90.085 E(VDW )=1518.191 E(ELEC)=-22234.702 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=16.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17573.310 grad(E)=0.796 E(BOND)=572.684 E(ANGL)=223.126 | | E(DIHE)=2235.511 E(IMPR)=90.194 E(VDW )=1518.596 E(ELEC)=-22235.265 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=16.962 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17574.398 grad(E)=0.940 E(BOND)=573.390 E(ANGL)=222.978 | | E(DIHE)=2235.375 E(IMPR)=90.347 E(VDW )=1520.934 E(ELEC)=-22239.356 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=16.990 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17574.441 grad(E)=0.775 E(BOND)=573.226 E(ANGL)=222.972 | | E(DIHE)=2235.396 E(IMPR)=90.190 E(VDW )=1520.545 E(ELEC)=-22238.687 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=16.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17575.528 grad(E)=0.705 E(BOND)=574.093 E(ANGL)=223.210 | | E(DIHE)=2235.555 E(IMPR)=90.009 E(VDW )=1522.414 E(ELEC)=-22242.711 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=17.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17575.528 grad(E)=0.716 E(BOND)=574.110 E(ANGL)=223.216 | | E(DIHE)=2235.558 E(IMPR)=90.016 E(VDW )=1522.445 E(ELEC)=-22242.776 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=17.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17576.555 grad(E)=0.708 E(BOND)=574.617 E(ANGL)=223.440 | | E(DIHE)=2235.569 E(IMPR)=89.788 E(VDW )=1524.134 E(ELEC)=-22245.966 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=17.038 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17576.565 grad(E)=0.783 E(BOND)=574.699 E(ANGL)=223.482 | | E(DIHE)=2235.571 E(IMPR)=89.818 E(VDW )=1524.325 E(ELEC)=-22246.320 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=17.040 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17577.172 grad(E)=1.069 E(BOND)=574.994 E(ANGL)=223.451 | | E(DIHE)=2235.516 E(IMPR)=90.072 E(VDW )=1526.220 E(ELEC)=-22249.297 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=17.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17577.298 grad(E)=0.721 E(BOND)=574.860 E(ANGL)=223.432 | | E(DIHE)=2235.530 E(IMPR)=89.779 E(VDW )=1525.659 E(ELEC)=-22248.426 | | E(HARM)=0.000 E(CDIH)=4.818 E(NCS )=0.000 E(NOE )=17.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17578.207 grad(E)=0.515 E(BOND)=574.653 E(ANGL)=223.131 | | E(DIHE)=2235.542 E(IMPR)=89.647 E(VDW )=1526.763 E(ELEC)=-22249.848 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=17.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17578.447 grad(E)=0.728 E(BOND)=574.637 E(ANGL)=222.987 | | E(DIHE)=2235.556 E(IMPR)=89.762 E(VDW )=1527.707 E(ELEC)=-22251.042 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=17.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17579.111 grad(E)=1.180 E(BOND)=574.475 E(ANGL)=222.861 | | E(DIHE)=2235.627 E(IMPR)=90.115 E(VDW )=1529.871 E(ELEC)=-22253.935 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=16.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-17579.254 grad(E)=0.801 E(BOND)=574.469 E(ANGL)=222.861 | | E(DIHE)=2235.604 E(IMPR)=89.773 E(VDW )=1529.222 E(ELEC)=-22253.078 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=17.001 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17580.334 grad(E)=0.508 E(BOND)=574.500 E(ANGL)=223.009 | | E(DIHE)=2235.615 E(IMPR)=89.606 E(VDW )=1530.762 E(ELEC)=-22255.587 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=16.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17580.471 grad(E)=0.645 E(BOND)=574.643 E(ANGL)=223.175 | | E(DIHE)=2235.624 E(IMPR)=89.687 E(VDW )=1531.554 E(ELEC)=-22256.853 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=16.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17581.373 grad(E)=0.668 E(BOND)=574.622 E(ANGL)=223.489 | | E(DIHE)=2235.572 E(IMPR)=89.608 E(VDW )=1533.049 E(ELEC)=-22259.373 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=16.892 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17581.391 grad(E)=0.768 E(BOND)=574.650 E(ANGL)=223.558 | | E(DIHE)=2235.565 E(IMPR)=89.668 E(VDW )=1533.293 E(ELEC)=-22259.780 | | E(HARM)=0.000 E(CDIH)=4.770 E(NCS )=0.000 E(NOE )=16.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17582.143 grad(E)=0.750 E(BOND)=574.586 E(ANGL)=223.586 | | E(DIHE)=2235.550 E(IMPR)=89.607 E(VDW )=1535.080 E(ELEC)=-22262.247 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=16.833 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17582.169 grad(E)=0.623 E(BOND)=574.565 E(ANGL)=223.560 | | E(DIHE)=2235.552 E(IMPR)=89.533 E(VDW )=1534.802 E(ELEC)=-22261.868 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=16.841 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17582.886 grad(E)=0.446 E(BOND)=574.358 E(ANGL)=223.274 | | E(DIHE)=2235.517 E(IMPR)=89.514 E(VDW )=1535.849 E(ELEC)=-22263.091 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=16.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17583.041 grad(E)=0.619 E(BOND)=574.295 E(ANGL)=223.130 | | E(DIHE)=2235.496 E(IMPR)=89.699 E(VDW )=1536.622 E(ELEC)=-22263.982 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=16.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-17583.985 grad(E)=0.615 E(BOND)=574.487 E(ANGL)=222.849 | | E(DIHE)=2235.454 E(IMPR)=89.833 E(VDW )=1538.369 E(ELEC)=-22266.625 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=16.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17583.993 grad(E)=0.671 E(BOND)=574.530 E(ANGL)=222.837 | | E(DIHE)=2235.451 E(IMPR)=89.885 E(VDW )=1538.536 E(ELEC)=-22266.875 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=16.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17584.469 grad(E)=1.177 E(BOND)=575.341 E(ANGL)=222.892 | | E(DIHE)=2235.262 E(IMPR)=90.422 E(VDW )=1540.408 E(ELEC)=-22270.452 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=16.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17584.627 grad(E)=0.752 E(BOND)=575.023 E(ANGL)=222.841 | | E(DIHE)=2235.324 E(IMPR)=90.015 E(VDW )=1539.779 E(ELEC)=-22269.262 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=16.803 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17585.445 grad(E)=0.481 E(BOND)=575.636 E(ANGL)=222.997 | | E(DIHE)=2235.155 E(IMPR)=89.860 E(VDW )=1541.031 E(ELEC)=-22271.825 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=16.818 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17585.521 grad(E)=0.601 E(BOND)=575.962 E(ANGL)=223.108 | | E(DIHE)=2235.088 E(IMPR)=89.922 E(VDW )=1541.549 E(ELEC)=-22272.871 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=16.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17586.219 grad(E)=0.555 E(BOND)=576.008 E(ANGL)=223.141 | | E(DIHE)=2235.012 E(IMPR)=89.762 E(VDW )=1542.599 E(ELEC)=-22274.484 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=16.843 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17586.256 grad(E)=0.692 E(BOND)=576.055 E(ANGL)=223.173 | | E(DIHE)=2234.992 E(IMPR)=89.817 E(VDW )=1542.903 E(ELEC)=-22274.945 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=16.848 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17587.041 grad(E)=0.533 E(BOND)=575.902 E(ANGL)=223.197 | | E(DIHE)=2234.918 E(IMPR)=89.432 E(VDW )=1544.171 E(ELEC)=-22276.405 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=16.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17587.045 grad(E)=0.570 E(BOND)=575.904 E(ANGL)=223.208 | | E(DIHE)=2234.913 E(IMPR)=89.433 E(VDW )=1544.265 E(ELEC)=-22276.511 | | E(HARM)=0.000 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=16.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17587.776 grad(E)=0.452 E(BOND)=575.879 E(ANGL)=223.125 | | E(DIHE)=2234.906 E(IMPR)=89.351 E(VDW )=1545.133 E(ELEC)=-22277.920 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=16.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17587.898 grad(E)=0.636 E(BOND)=575.959 E(ANGL)=223.134 | | E(DIHE)=2234.905 E(IMPR)=89.451 E(VDW )=1545.668 E(ELEC)=-22278.773 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=16.943 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17588.450 grad(E)=0.959 E(BOND)=576.326 E(ANGL)=223.122 | | E(DIHE)=2234.860 E(IMPR)=89.840 E(VDW )=1547.011 E(ELEC)=-22281.495 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=17.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-17588.528 grad(E)=0.689 E(BOND)=576.193 E(ANGL)=223.100 | | E(DIHE)=2234.870 E(IMPR)=89.587 E(VDW )=1546.658 E(ELEC)=-22280.788 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=17.002 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17589.320 grad(E)=0.488 E(BOND)=576.356 E(ANGL)=223.034 | | E(DIHE)=2234.843 E(IMPR)=89.569 E(VDW )=1547.663 E(ELEC)=-22282.746 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=17.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17589.375 grad(E)=0.609 E(BOND)=576.467 E(ANGL)=223.047 | | E(DIHE)=2234.836 E(IMPR)=89.677 E(VDW )=1548.012 E(ELEC)=-22283.415 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=17.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17590.124 grad(E)=0.548 E(BOND)=576.143 E(ANGL)=222.834 | | E(DIHE)=2234.839 E(IMPR)=89.687 E(VDW )=1549.081 E(ELEC)=-22284.719 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=17.163 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17590.137 grad(E)=0.623 E(BOND)=576.119 E(ANGL)=222.817 | | E(DIHE)=2234.840 E(IMPR)=89.744 E(VDW )=1549.245 E(ELEC)=-22284.915 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=17.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17590.635 grad(E)=0.857 E(BOND)=575.624 E(ANGL)=222.505 | | E(DIHE)=2234.844 E(IMPR)=89.870 E(VDW )=1550.482 E(ELEC)=-22285.973 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=17.241 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-17590.703 grad(E)=0.616 E(BOND)=575.713 E(ANGL)=222.562 | | E(DIHE)=2234.842 E(IMPR)=89.711 E(VDW )=1550.161 E(ELEC)=-22285.704 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=17.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17591.286 grad(E)=0.556 E(BOND)=575.546 E(ANGL)=222.429 | | E(DIHE)=2234.851 E(IMPR)=89.569 E(VDW )=1551.061 E(ELEC)=-22286.809 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=17.261 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17591.289 grad(E)=0.597 E(BOND)=575.543 E(ANGL)=222.424 | | E(DIHE)=2234.852 E(IMPR)=89.584 E(VDW )=1551.131 E(ELEC)=-22286.894 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=17.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17591.814 grad(E)=0.615 E(BOND)=575.758 E(ANGL)=222.562 | | E(DIHE)=2234.869 E(IMPR)=89.437 E(VDW )=1552.082 E(ELEC)=-22288.701 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=17.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17591.815 grad(E)=0.590 E(BOND)=575.745 E(ANGL)=222.554 | | E(DIHE)=2234.868 E(IMPR)=89.429 E(VDW )=1552.043 E(ELEC)=-22288.628 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=17.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17592.457 grad(E)=0.428 E(BOND)=576.037 E(ANGL)=222.703 | | E(DIHE)=2234.891 E(IMPR)=89.204 E(VDW )=1552.994 E(ELEC)=-22290.545 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=17.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17592.491 grad(E)=0.527 E(BOND)=576.162 E(ANGL)=222.772 | | E(DIHE)=2234.898 E(IMPR)=89.219 E(VDW )=1553.274 E(ELEC)=-22291.102 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=17.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-17593.157 grad(E)=0.467 E(BOND)=576.166 E(ANGL)=222.544 | | E(DIHE)=2234.922 E(IMPR)=89.264 E(VDW )=1554.376 E(ELEC)=-22292.680 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=17.327 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17593.206 grad(E)=0.601 E(BOND)=576.224 E(ANGL)=222.498 | | E(DIHE)=2234.932 E(IMPR)=89.366 E(VDW )=1554.775 E(ELEC)=-22293.244 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=17.334 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17593.628 grad(E)=0.857 E(BOND)=576.161 E(ANGL)=222.132 | | E(DIHE)=2234.866 E(IMPR)=89.607 E(VDW )=1556.286 E(ELEC)=-22294.939 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=17.365 | | 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= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-17593.713 grad(E)=0.581 E(BOND)=576.146 E(ANGL)=222.215 | | E(DIHE)=2234.884 E(IMPR)=89.393 E(VDW )=1555.843 E(ELEC)=-22294.447 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=17.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17594.322 grad(E)=0.427 E(BOND)=576.148 E(ANGL)=221.956 | | E(DIHE)=2234.873 E(IMPR)=89.252 E(VDW )=1556.804 E(ELEC)=-22295.667 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=17.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17594.391 grad(E)=0.558 E(BOND)=576.210 E(ANGL)=221.876 | | E(DIHE)=2234.870 E(IMPR)=89.287 E(VDW )=1557.256 E(ELEC)=-22296.231 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=17.388 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17594.836 grad(E)=0.777 E(BOND)=576.604 E(ANGL)=222.067 | | E(DIHE)=2234.834 E(IMPR)=89.200 E(VDW )=1558.635 E(ELEC)=-22298.536 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=17.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-17594.877 grad(E)=0.591 E(BOND)=576.491 E(ANGL)=222.007 | | E(DIHE)=2234.842 E(IMPR)=89.125 E(VDW )=1558.323 E(ELEC)=-22298.019 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=17.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17595.393 grad(E)=0.505 E(BOND)=576.808 E(ANGL)=222.197 | | E(DIHE)=2234.815 E(IMPR)=89.011 E(VDW )=1559.388 E(ELEC)=-22299.937 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=17.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17595.395 grad(E)=0.536 E(BOND)=576.835 E(ANGL)=222.213 | | E(DIHE)=2234.813 E(IMPR)=89.022 E(VDW )=1559.457 E(ELEC)=-22300.060 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=17.388 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17595.894 grad(E)=0.465 E(BOND)=576.984 E(ANGL)=222.229 | | E(DIHE)=2234.831 E(IMPR)=88.935 E(VDW )=1560.337 E(ELEC)=-22301.515 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=17.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17595.918 grad(E)=0.569 E(BOND)=577.053 E(ANGL)=222.249 | | E(DIHE)=2234.837 E(IMPR)=88.976 E(VDW )=1560.580 E(ELEC)=-22301.911 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=17.364 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17596.355 grad(E)=0.639 E(BOND)=576.948 E(ANGL)=222.090 | | E(DIHE)=2234.820 E(IMPR)=88.983 E(VDW )=1561.606 E(ELEC)=-22303.123 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=17.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17596.368 grad(E)=0.543 E(BOND)=576.949 E(ANGL)=222.104 | | E(DIHE)=2234.822 E(IMPR)=88.933 E(VDW )=1561.459 E(ELEC)=-22302.951 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=17.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17596.910 grad(E)=0.379 E(BOND)=576.622 E(ANGL)=221.806 | | E(DIHE)=2234.757 E(IMPR)=88.946 E(VDW )=1562.215 E(ELEC)=-22303.587 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=17.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17596.970 grad(E)=0.493 E(BOND)=576.528 E(ANGL)=221.704 | | E(DIHE)=2234.729 E(IMPR)=89.040 E(VDW )=1562.568 E(ELEC)=-22303.878 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=17.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17597.426 grad(E)=0.578 E(BOND)=576.349 E(ANGL)=221.799 | | E(DIHE)=2234.599 E(IMPR)=89.348 E(VDW )=1563.440 E(ELEC)=-22305.178 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=17.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17597.427 grad(E)=0.550 E(BOND)=576.352 E(ANGL)=221.790 | | E(DIHE)=2234.605 E(IMPR)=89.320 E(VDW )=1563.397 E(ELEC)=-22305.114 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=17.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17597.930 grad(E)=0.417 E(BOND)=576.342 E(ANGL)=222.052 | | E(DIHE)=2234.535 E(IMPR)=89.407 E(VDW )=1564.162 E(ELEC)=-22306.557 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=17.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17597.935 grad(E)=0.459 E(BOND)=576.353 E(ANGL)=222.089 | | E(DIHE)=2234.527 E(IMPR)=89.443 E(VDW )=1564.247 E(ELEC)=-22306.714 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=17.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17598.406 grad(E)=0.365 E(BOND)=576.387 E(ANGL)=222.172 | | E(DIHE)=2234.482 E(IMPR)=89.382 E(VDW )=1564.740 E(ELEC)=-22307.740 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=17.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17598.484 grad(E)=0.509 E(BOND)=576.480 E(ANGL)=222.262 | | E(DIHE)=2234.456 E(IMPR)=89.426 E(VDW )=1565.043 E(ELEC)=-22308.358 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=17.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17598.634 grad(E)=0.981 E(BOND)=576.517 E(ANGL)=222.311 | | E(DIHE)=2234.478 E(IMPR)=89.460 E(VDW )=1565.839 E(ELEC)=-22309.533 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=17.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-17598.802 grad(E)=0.530 E(BOND)=576.469 E(ANGL)=222.268 | | E(DIHE)=2234.468 E(IMPR)=89.276 E(VDW )=1565.501 E(ELEC)=-22309.041 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=17.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17599.233 grad(E)=0.351 E(BOND)=576.392 E(ANGL)=222.207 | | E(DIHE)=2234.487 E(IMPR)=89.046 E(VDW )=1565.984 E(ELEC)=-22309.607 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=17.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17599.296 grad(E)=0.456 E(BOND)=576.399 E(ANGL)=222.207 | | E(DIHE)=2234.498 E(IMPR)=89.000 E(VDW )=1566.255 E(ELEC)=-22309.918 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=17.241 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17599.708 grad(E)=0.433 E(BOND)=576.583 E(ANGL)=222.125 | | E(DIHE)=2234.445 E(IMPR)=89.045 E(VDW )=1566.837 E(ELEC)=-22310.962 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=17.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17599.716 grad(E)=0.495 E(BOND)=576.625 E(ANGL)=222.120 | | E(DIHE)=2234.437 E(IMPR)=89.085 E(VDW )=1566.930 E(ELEC)=-22311.126 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=17.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17600.100 grad(E)=0.504 E(BOND)=577.079 E(ANGL)=222.086 | | E(DIHE)=2234.510 E(IMPR)=89.124 E(VDW )=1567.603 E(ELEC)=-22312.689 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=17.232 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17600.103 grad(E)=0.463 E(BOND)=577.036 E(ANGL)=222.084 | | E(DIHE)=2234.504 E(IMPR)=89.101 E(VDW )=1567.549 E(ELEC)=-22312.566 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=17.232 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17600.526 grad(E)=0.383 E(BOND)=577.280 E(ANGL)=222.032 | | E(DIHE)=2234.499 E(IMPR)=89.096 E(VDW )=1568.071 E(ELEC)=-22313.712 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=17.241 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-17600.557 grad(E)=0.489 E(BOND)=577.398 E(ANGL)=222.035 | | E(DIHE)=2234.498 E(IMPR)=89.153 E(VDW )=1568.256 E(ELEC)=-22314.112 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=17.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-17600.854 grad(E)=0.663 E(BOND)=577.381 E(ANGL)=222.036 | | E(DIHE)=2234.329 E(IMPR)=89.229 E(VDW )=1569.000 E(ELEC)=-22315.062 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=17.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-17600.895 grad(E)=0.479 E(BOND)=577.365 E(ANGL)=222.021 | | E(DIHE)=2234.372 E(IMPR)=89.132 E(VDW )=1568.807 E(ELEC)=-22314.819 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=17.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17601.319 grad(E)=0.323 E(BOND)=577.090 E(ANGL)=221.997 | | E(DIHE)=2234.323 E(IMPR)=88.951 E(VDW )=1569.300 E(ELEC)=-22315.218 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=17.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17601.361 grad(E)=0.411 E(BOND)=577.016 E(ANGL)=222.013 | | E(DIHE)=2234.303 E(IMPR)=88.936 E(VDW )=1569.512 E(ELEC)=-22315.386 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=17.282 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17601.787 grad(E)=0.354 E(BOND)=576.972 E(ANGL)=222.067 | | E(DIHE)=2234.293 E(IMPR)=88.905 E(VDW )=1569.951 E(ELEC)=-22316.258 | | E(HARM)=0.000 E(CDIH)=4.990 E(NCS )=0.000 E(NOE )=17.293 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17601.817 grad(E)=0.452 E(BOND)=576.996 E(ANGL)=222.109 | | E(DIHE)=2234.290 E(IMPR)=88.941 E(VDW )=1570.105 E(ELEC)=-22316.556 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=17.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17601.979 grad(E)=0.837 E(BOND)=577.184 E(ANGL)=222.388 | | E(DIHE)=2234.319 E(IMPR)=89.214 E(VDW )=1570.610 E(ELEC)=-22317.973 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=17.309 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-17602.094 grad(E)=0.480 E(BOND)=577.082 E(ANGL)=222.259 | | E(DIHE)=2234.307 E(IMPR)=88.981 E(VDW )=1570.410 E(ELEC)=-22317.419 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=17.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17602.447 grad(E)=0.356 E(BOND)=577.071 E(ANGL)=222.389 | | E(DIHE)=2234.271 E(IMPR)=89.009 E(VDW )=1570.684 E(ELEC)=-22318.111 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=17.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-17602.475 grad(E)=0.453 E(BOND)=577.095 E(ANGL)=222.454 | | E(DIHE)=2234.258 E(IMPR)=89.073 E(VDW )=1570.787 E(ELEC)=-22318.366 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=17.310 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17602.793 grad(E)=0.479 E(BOND)=576.822 E(ANGL)=222.400 | | E(DIHE)=2234.161 E(IMPR)=89.223 E(VDW )=1571.075 E(ELEC)=-22318.668 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=17.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17602.795 grad(E)=0.450 E(BOND)=576.834 E(ANGL)=222.400 | | E(DIHE)=2234.166 E(IMPR)=89.202 E(VDW )=1571.058 E(ELEC)=-22318.650 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=17.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17603.159 grad(E)=0.331 E(BOND)=576.549 E(ANGL)=222.209 | | E(DIHE)=2234.204 E(IMPR)=89.183 E(VDW )=1571.268 E(ELEC)=-22318.775 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=17.307 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17603.171 grad(E)=0.388 E(BOND)=576.505 E(ANGL)=222.181 | | E(DIHE)=2234.214 E(IMPR)=89.210 E(VDW )=1571.316 E(ELEC)=-22318.802 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=17.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17603.520 grad(E)=0.358 E(BOND)=576.641 E(ANGL)=222.129 | | E(DIHE)=2234.227 E(IMPR)=89.092 E(VDW )=1571.444 E(ELEC)=-22319.261 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=17.284 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17603.540 grad(E)=0.449 E(BOND)=576.707 E(ANGL)=222.129 | | E(DIHE)=2234.232 E(IMPR)=89.097 E(VDW )=1571.484 E(ELEC)=-22319.396 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=17.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17603.755 grad(E)=0.624 E(BOND)=577.299 E(ANGL)=222.234 | | E(DIHE)=2234.254 E(IMPR)=89.076 E(VDW )=1571.606 E(ELEC)=-22320.385 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=17.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-17603.800 grad(E)=0.423 E(BOND)=577.105 E(ANGL)=222.190 | | E(DIHE)=2234.247 E(IMPR)=89.009 E(VDW )=1571.569 E(ELEC)=-22320.095 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=17.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17604.106 grad(E)=0.305 E(BOND)=577.433 E(ANGL)=222.270 | | E(DIHE)=2234.242 E(IMPR)=88.903 E(VDW )=1571.641 E(ELEC)=-22320.713 | | E(HARM)=0.000 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=17.226 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17604.142 grad(E)=0.397 E(BOND)=577.620 E(ANGL)=222.326 | | E(DIHE)=2234.241 E(IMPR)=88.908 E(VDW )=1571.677 E(ELEC)=-22321.005 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=17.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17604.438 grad(E)=0.458 E(BOND)=577.696 E(ANGL)=222.099 | | E(DIHE)=2234.199 E(IMPR)=88.906 E(VDW )=1571.783 E(ELEC)=-22321.164 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=17.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17604.438 grad(E)=0.446 E(BOND)=577.692 E(ANGL)=222.104 | | E(DIHE)=2234.200 E(IMPR)=88.902 E(VDW )=1571.780 E(ELEC)=-22321.160 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=17.186 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17604.671 grad(E)=0.494 E(BOND)=577.628 E(ANGL)=221.746 | | E(DIHE)=2234.197 E(IMPR)=88.988 E(VDW )=1571.870 E(ELEC)=-22321.104 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=17.159 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17604.682 grad(E)=0.404 E(BOND)=577.630 E(ANGL)=221.802 | | E(DIHE)=2234.197 E(IMPR)=88.938 E(VDW )=1571.854 E(ELEC)=-22321.114 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=17.163 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17604.958 grad(E)=0.311 E(BOND)=577.546 E(ANGL)=221.609 | | E(DIHE)=2234.233 E(IMPR)=88.929 E(VDW )=1571.873 E(ELEC)=-22321.132 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=17.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-17604.997 grad(E)=0.422 E(BOND)=577.529 E(ANGL)=221.524 | | E(DIHE)=2234.253 E(IMPR)=88.981 E(VDW )=1571.885 E(ELEC)=-22321.140 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=17.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17605.252 grad(E)=0.469 E(BOND)=577.591 E(ANGL)=221.551 | | E(DIHE)=2234.261 E(IMPR)=88.985 E(VDW )=1571.866 E(ELEC)=-22321.460 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=17.107 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17605.262 grad(E)=0.390 E(BOND)=577.572 E(ANGL)=221.541 | | E(DIHE)=2234.259 E(IMPR)=88.952 E(VDW )=1571.869 E(ELEC)=-22321.410 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=17.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17605.558 grad(E)=0.266 E(BOND)=577.663 E(ANGL)=221.772 | | E(DIHE)=2234.159 E(IMPR)=88.919 E(VDW )=1571.833 E(ELEC)=-22321.865 | | E(HARM)=0.000 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17605.604 grad(E)=0.339 E(BOND)=577.760 E(ANGL)=221.934 | | E(DIHE)=2234.101 E(IMPR)=88.947 E(VDW )=1571.815 E(ELEC)=-22322.129 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=17.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17605.897 grad(E)=0.374 E(BOND)=577.508 E(ANGL)=221.948 | | E(DIHE)=2234.082 E(IMPR)=88.878 E(VDW )=1571.749 E(ELEC)=-22322.051 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=17.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17605.900 grad(E)=0.412 E(BOND)=577.489 E(ANGL)=221.955 | | E(DIHE)=2234.080 E(IMPR)=88.885 E(VDW )=1571.742 E(ELEC)=-22322.042 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=17.078 | | 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= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17606.086 grad(E)=0.528 E(BOND)=577.191 E(ANGL)=221.903 | | E(DIHE)=2234.109 E(IMPR)=88.902 E(VDW )=1571.627 E(ELEC)=-22321.820 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=17.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-17606.116 grad(E)=0.377 E(BOND)=577.256 E(ANGL)=221.907 | | E(DIHE)=2234.101 E(IMPR)=88.847 E(VDW )=1571.657 E(ELEC)=-22321.881 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=17.079 | | 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 | ------------------------------------------------------------------------------- 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. = 0.016, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.4)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.4)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.3)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.3)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.2)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.2)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 0.000000E+00 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 11 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.653 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.103 E(NOE)= 0.532 ========== spectrum 1 restraint 24 ========== set-i-atoms 68 GLU HA set-j-atoms 71 VAL HB R= 3.439 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.109 E(NOE)= 0.596 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.084 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.194 E(NOE)= 1.878 ========== spectrum 1 restraint 83 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.081 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.131 E(NOE)= 0.861 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.658 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.138 E(NOE)= 0.948 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.473 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.173 E(NOE)= 1.493 ========== spectrum 1 restraint 339 ========== set-i-atoms 38 ILE HD11 38 ILE HD12 38 ILE HD13 set-j-atoms 55 LYS HG1 55 LYS HG2 R= 5.532 NOE= 0.00 (- 0.00/+ 5.42) Delta= -0.112 E(NOE)= 0.624 ========== spectrum 1 restraint 542 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.468 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.118 E(NOE)= 0.693 ========== spectrum 1 restraint 617 ========== set-i-atoms 58 GLY HA2 set-j-atoms 60 LYS HN R= 4.665 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.125 E(NOE)= 0.776 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.376 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.146 E(NOE)= 1.068 ========== spectrum 1 restraint 697 ========== set-i-atoms 87 ASP HN set-j-atoms 91 THR HN R= 4.897 NOE= 0.00 (- 0.00/+ 4.72) Delta= -0.177 E(NOE)= 1.573 NOEPRI: RMS diff. = 0.016, #(violat.> 0.1)= 11 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.1)= 11 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 11.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.162471E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 0 RMS deviation= 0.749 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.748784 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 7 C | 8 N ) 1.271 1.329 -0.058 0.829 250.000 ( 33 C | 34 N ) 1.264 1.329 -0.065 1.065 250.000 ( 56 C | 57 N ) 1.272 1.329 -0.057 0.811 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188719E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 56 N | 56 CA | 56 C ) 103.212 111.140 -7.928 4.786 250.000 ( 56 CA | 56 CB | 56 HB2 ) 103.252 109.283 -6.032 0.554 50.000 ( 56 CE | 56 NZ | 56 HZ3 ) 114.665 109.469 5.195 0.411 50.000 ( 63 N | 63 CA | 63 C ) 103.854 111.140 -7.286 4.042 250.000 ( 71 HB | 71 CB | 71 CG1 ) 102.909 108.128 -5.219 0.415 50.000 ( 88 N | 88 CA | 88 CB ) 116.223 110.476 5.746 2.515 250.000 ( 88 HH21| 88 NH2 | 88 HH22) 114.230 120.002 -5.772 0.507 50.000 ( 89 HN | 89 N | 89 CA ) 111.436 119.237 -7.801 0.927 50.000 ( 89 N | 89 CA | 89 C ) 104.447 111.140 -6.693 3.411 250.000 ( 88 C | 89 N | 89 HN ) 124.345 119.249 5.096 0.396 50.000 ( 90 CZ | 90 NH1 | 90 HH12) 125.016 119.999 5.017 0.383 50.000 ( 90 HH11| 90 NH1 | 90 HH12) 113.673 120.002 -6.329 0.610 50.000 ( 90 HH21| 90 NH2 | 90 HH22) 114.462 120.002 -5.540 0.467 50.000 ( 97 N | 97 CA | 97 C ) 105.833 111.140 -5.306 2.144 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 14 RMS deviation= 1.061 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06052 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 14.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) -172.957 180.000 -7.043 1.511 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -172.087 180.000 -7.913 1.907 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 174.630 180.000 5.370 0.878 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 168.827 180.000 11.173 3.803 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 172.755 180.000 7.245 1.599 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) -174.984 180.000 -5.016 0.766 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -173.192 180.000 -6.808 1.412 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 171.146 180.000 8.854 2.388 100.000 0 ( 28 CA | 28 C | 29 N | 29 CA ) 174.325 180.000 5.675 0.981 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) -174.742 180.000 -5.258 0.842 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 168.056 180.000 11.944 4.346 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 172.451 180.000 7.549 1.736 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -171.767 180.000 -8.233 2.065 100.000 0 ( 38 CA | 38 C | 39 N | 39 CA ) 173.788 180.000 6.212 1.175 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.822 180.000 5.178 0.817 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 171.420 180.000 8.580 2.243 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -173.311 180.000 -6.689 1.363 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) 173.859 180.000 6.141 1.149 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -171.883 180.000 -8.117 2.007 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -170.359 180.000 -9.641 2.831 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 172.793 180.000 7.207 1.582 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -171.032 180.000 -8.968 2.450 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -174.552 180.000 -5.448 0.904 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -174.946 180.000 -5.054 0.778 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) -172.683 180.000 -7.317 1.631 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.740 180.000 -5.260 0.843 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) -174.527 180.000 -5.473 0.913 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -173.470 180.000 -6.530 1.299 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) -174.389 180.000 -5.611 0.959 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 173.528 180.000 6.472 1.276 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) -174.388 180.000 -5.612 0.959 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -170.684 180.000 -9.316 2.644 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -173.178 180.000 -6.822 1.418 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 33 RMS deviation= 1.626 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.62566 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 33.0000 (real) X-PLOR> X-PLOR> if ($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 4881 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4881 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 180445 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3505.168 grad(E)=2.541 E(BOND)=53.252 E(ANGL)=181.205 | | E(DIHE)=446.820 E(IMPR)=88.847 E(VDW )=-508.551 E(ELEC)=-3788.739 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=17.079 | | 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 | ------------------------------------------------------------------------------- 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 4881 ASSFIL: file /u/volkman/at1g16640/9valid/9/refined_input/refined_5.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= 4881 current= 0 HEAP: maximum use= 2346281 current use= 822672 X-PLOR: total CPU time= 922.5100 s X-PLOR: entry time at 09:05:42 28-Dec-04 X-PLOR: exit time at 09:21:04 28-Dec-04