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 09:06:16 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_6.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_6.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_6.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_6.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/9a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:28-Dec-04 01:57:53 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/9a/analyzed_input/analyzed_6.pdb" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 2983.53 COOR>REMARK E-NOE_restraints: 22.4908 COOR>REMARK E-CDIH_restraints: 3.38111 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.859427E-02 COOR>REMARK RMS-CDIH_restraints: 0.620806 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 4 10 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:58:01 created by user: COOR>ATOM 1 HA MET 1 1.499 0.531 -1.989 1.00 0.00 COOR>ATOM 2 CB MET 1 3.412 0.711 -1.037 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:33:06 $ X-PLOR>!$RCSfile: waterrefine6.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 37.907000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.404000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 14.224000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -19.596000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.734000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -47.138000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1680(MAXA= 36000) NBOND= 1703(MAXB= 36000) NTHETA= 3065(MAXT= 36000) NGRP= 105(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2328(MAXA= 36000) NBOND= 2135(MAXB= 36000) NTHETA= 3281(MAXT= 36000) NGRP= 321(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1719(MAXA= 36000) NBOND= 1729(MAXB= 36000) NTHETA= 3078(MAXT= 36000) NGRP= 118(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= 2367(MAXA= 36000) NBOND= 2161(MAXB= 36000) NTHETA= 3294(MAXT= 36000) NGRP= 334(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= 1806(MAXA= 36000) NBOND= 1787(MAXB= 36000) NTHETA= 3107(MAXT= 36000) NGRP= 147(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= 2454(MAXA= 36000) NBOND= 2219(MAXB= 36000) NTHETA= 3323(MAXT= 36000) NGRP= 363(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= 1806(MAXA= 36000) NBOND= 1787(MAXB= 36000) NTHETA= 3107(MAXT= 36000) NGRP= 147(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= 2454(MAXA= 36000) NBOND= 2219(MAXB= 36000) NTHETA= 3323(MAXT= 36000) NGRP= 363(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= 1842(MAXA= 36000) NBOND= 1811(MAXB= 36000) NTHETA= 3119(MAXT= 36000) NGRP= 159(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= 2490(MAXA= 36000) NBOND= 2243(MAXB= 36000) NTHETA= 3335(MAXT= 36000) NGRP= 375(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= 2031(MAXA= 36000) NBOND= 1937(MAXB= 36000) NTHETA= 3182(MAXT= 36000) NGRP= 222(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= 2679(MAXA= 36000) NBOND= 2369(MAXB= 36000) NTHETA= 3398(MAXT= 36000) NGRP= 438(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2262(MAXA= 36000) NBOND= 2091(MAXB= 36000) NTHETA= 3259(MAXT= 36000) NGRP= 299(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2910(MAXA= 36000) NBOND= 2523(MAXB= 36000) NTHETA= 3475(MAXT= 36000) NGRP= 515(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2382(MAXA= 36000) NBOND= 2171(MAXB= 36000) NTHETA= 3299(MAXT= 36000) NGRP= 339(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3030(MAXA= 36000) NBOND= 2603(MAXB= 36000) NTHETA= 3515(MAXT= 36000) NGRP= 555(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= 2403(MAXA= 36000) NBOND= 2185(MAXB= 36000) NTHETA= 3306(MAXT= 36000) NGRP= 346(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= 3051(MAXA= 36000) NBOND= 2617(MAXB= 36000) NTHETA= 3522(MAXT= 36000) NGRP= 562(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= 2454(MAXA= 36000) NBOND= 2219(MAXB= 36000) NTHETA= 3323(MAXT= 36000) NGRP= 363(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= 3102(MAXA= 36000) NBOND= 2651(MAXB= 36000) NTHETA= 3539(MAXT= 36000) NGRP= 579(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= 2475(MAXA= 36000) NBOND= 2233(MAXB= 36000) NTHETA= 3330(MAXT= 36000) NGRP= 370(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= 3123(MAXA= 36000) NBOND= 2665(MAXB= 36000) NTHETA= 3546(MAXT= 36000) NGRP= 586(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= 2487(MAXA= 36000) NBOND= 2241(MAXB= 36000) NTHETA= 3334(MAXT= 36000) NGRP= 374(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= 3135(MAXA= 36000) NBOND= 2673(MAXB= 36000) NTHETA= 3550(MAXT= 36000) NGRP= 590(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= 2529(MAXA= 36000) NBOND= 2269(MAXB= 36000) NTHETA= 3348(MAXT= 36000) NGRP= 388(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= 3177(MAXA= 36000) NBOND= 2701(MAXB= 36000) NTHETA= 3564(MAXT= 36000) NGRP= 604(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= 2712(MAXA= 36000) NBOND= 2391(MAXB= 36000) NTHETA= 3409(MAXT= 36000) NGRP= 449(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= 3360(MAXA= 36000) NBOND= 2823(MAXB= 36000) NTHETA= 3625(MAXT= 36000) NGRP= 665(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= 2892(MAXA= 36000) NBOND= 2511(MAXB= 36000) NTHETA= 3469(MAXT= 36000) NGRP= 509(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= 3540(MAXA= 36000) NBOND= 2943(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 725(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= 2898(MAXA= 36000) NBOND= 2515(MAXB= 36000) NTHETA= 3471(MAXT= 36000) NGRP= 511(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= 3546(MAXA= 36000) NBOND= 2947(MAXB= 36000) NTHETA= 3687(MAXT= 36000) NGRP= 727(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= 3120(MAXA= 36000) NBOND= 2663(MAXB= 36000) NTHETA= 3545(MAXT= 36000) NGRP= 585(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= 3768(MAXA= 36000) NBOND= 3095(MAXB= 36000) NTHETA= 3761(MAXT= 36000) NGRP= 801(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= 3156(MAXA= 36000) NBOND= 2687(MAXB= 36000) NTHETA= 3557(MAXT= 36000) NGRP= 597(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= 3804(MAXA= 36000) NBOND= 3119(MAXB= 36000) NTHETA= 3773(MAXT= 36000) NGRP= 813(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= 3279(MAXA= 36000) NBOND= 2769(MAXB= 36000) NTHETA= 3598(MAXT= 36000) NGRP= 638(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3927(MAXA= 36000) NBOND= 3201(MAXB= 36000) NTHETA= 3814(MAXT= 36000) NGRP= 854(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= 3411(MAXA= 36000) NBOND= 2857(MAXB= 36000) NTHETA= 3642(MAXT= 36000) NGRP= 682(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= 4059(MAXA= 36000) NBOND= 3289(MAXB= 36000) NTHETA= 3858(MAXT= 36000) NGRP= 898(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= 3561(MAXA= 36000) NBOND= 2957(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 732(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= 4209(MAXA= 36000) NBOND= 3389(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 948(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= 3741(MAXA= 36000) NBOND= 3077(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 792(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= 4389(MAXA= 36000) NBOND= 3509(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 1008(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= 3879(MAXA= 36000) NBOND= 3169(MAXB= 36000) NTHETA= 3798(MAXT= 36000) NGRP= 838(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= 4527(MAXA= 36000) NBOND= 3601(MAXB= 36000) NTHETA= 4014(MAXT= 36000) NGRP= 1054(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= 3882(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 3799(MAXT= 36000) NGRP= 839(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= 4530(MAXA= 36000) NBOND= 3603(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 1055(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= 3888(MAXA= 36000) NBOND= 3175(MAXB= 36000) NTHETA= 3801(MAXT= 36000) NGRP= 841(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4536(MAXA= 36000) NBOND= 3607(MAXB= 36000) NTHETA= 4017(MAXT= 36000) NGRP= 1057(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= 3987(MAXA= 36000) NBOND= 3241(MAXB= 36000) NTHETA= 3834(MAXT= 36000) NGRP= 874(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= 4635(MAXA= 36000) NBOND= 3673(MAXB= 36000) NTHETA= 4050(MAXT= 36000) NGRP= 1090(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= 4134(MAXA= 36000) NBOND= 3339(MAXB= 36000) NTHETA= 3883(MAXT= 36000) NGRP= 923(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= 4782(MAXA= 36000) NBOND= 3771(MAXB= 36000) NTHETA= 4099(MAXT= 36000) NGRP= 1139(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4134(MAXA= 36000) NBOND= 3339(MAXB= 36000) NTHETA= 3883(MAXT= 36000) NGRP= 923(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= 4782(MAXA= 36000) NBOND= 3771(MAXB= 36000) NTHETA= 4099(MAXT= 36000) NGRP= 1139(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4212(MAXA= 36000) NBOND= 3391(MAXB= 36000) NTHETA= 3909(MAXT= 36000) NGRP= 949(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= 4860(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 1165(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= 4401(MAXA= 36000) NBOND= 3517(MAXB= 36000) NTHETA= 3972(MAXT= 36000) NGRP= 1012(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= 5049(MAXA= 36000) NBOND= 3949(MAXB= 36000) NTHETA= 4188(MAXT= 36000) NGRP= 1228(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= 4614(MAXA= 36000) NBOND= 3659(MAXB= 36000) NTHETA= 4043(MAXT= 36000) NGRP= 1083(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= 5262(MAXA= 36000) NBOND= 4091(MAXB= 36000) NTHETA= 4259(MAXT= 36000) NGRP= 1299(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= 4665(MAXA= 36000) NBOND= 3693(MAXB= 36000) NTHETA= 4060(MAXT= 36000) NGRP= 1100(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= 5313(MAXA= 36000) NBOND= 4125(MAXB= 36000) NTHETA= 4276(MAXT= 36000) NGRP= 1316(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= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(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= 5349(MAXA= 36000) NBOND= 4149(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1328(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= 4836(MAXA= 36000) NBOND= 3807(MAXB= 36000) NTHETA= 4117(MAXT= 36000) NGRP= 1157(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= 5484(MAXA= 36000) NBOND= 4239(MAXB= 36000) NTHETA= 4333(MAXT= 36000) NGRP= 1373(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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 4884 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 12 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 11 and name HN ) (resid 83 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 7 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 7 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 7 and name HB ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4884 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3207 atoms have been selected out of 4884 SELRPN: 3207 atoms have been selected out of 4884 SELRPN: 3207 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4884 SELRPN: 1677 atoms have been selected out of 4884 SELRPN: 1677 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 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 4884 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9621 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12604 exclusions, 4287 interactions(1-4) and 8317 GB exclusions NBONDS: found 477414 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8740.994 grad(E)=19.888 E(BOND)=428.220 E(ANGL)=337.071 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=956.882 E(ELEC)=-11209.925 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8828.853 grad(E)=19.002 E(BOND)=433.165 E(ANGL)=344.188 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=948.343 E(ELEC)=-11301.307 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8947.793 grad(E)=18.722 E(BOND)=514.248 E(ANGL)=457.620 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=922.745 E(ELEC)=-11589.162 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9100.802 grad(E)=18.066 E(BOND)=630.746 E(ANGL)=386.416 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=902.055 E(ELEC)=-11766.778 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9163.358 grad(E)=18.260 E(BOND)=837.718 E(ANGL)=344.953 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=880.263 E(ELEC)=-11973.050 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9373.125 grad(E)=18.039 E(BOND)=874.111 E(ANGL)=347.319 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=879.894 E(ELEC)=-12221.207 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9513.043 grad(E)=19.066 E(BOND)=1155.748 E(ANGL)=367.037 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=892.941 E(ELEC)=-12675.528 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9841.897 grad(E)=20.817 E(BOND)=1029.425 E(ANGL)=428.689 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=934.829 E(ELEC)=-12981.598 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-9843.202 grad(E)=20.476 E(BOND)=1029.410 E(ANGL)=413.832 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=930.810 E(ELEC)=-12964.012 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10216.177 grad(E)=19.121 E(BOND)=982.497 E(ANGL)=396.220 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=965.898 E(ELEC)=-13307.550 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10216.224 grad(E)=19.153 E(BOND)=983.346 E(ANGL)=398.392 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=966.591 E(ELEC)=-13311.310 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10348.297 grad(E)=18.547 E(BOND)=752.779 E(ANGL)=382.649 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=958.950 E(ELEC)=-13189.432 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10357.711 grad(E)=18.065 E(BOND)=786.837 E(ANGL)=363.302 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=960.106 E(ELEC)=-13214.714 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10419.727 grad(E)=17.800 E(BOND)=708.587 E(ANGL)=348.391 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=958.004 E(ELEC)=-13181.466 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10434.914 grad(E)=18.009 E(BOND)=663.045 E(ANGL)=353.611 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=956.676 E(ELEC)=-13155.004 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10489.188 grad(E)=18.200 E(BOND)=602.034 E(ANGL)=424.767 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=943.610 E(ELEC)=-13206.356 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10491.778 grad(E)=17.988 E(BOND)=610.418 E(ANGL)=402.711 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=945.660 E(ELEC)=-13197.325 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10578.706 grad(E)=17.905 E(BOND)=575.449 E(ANGL)=398.623 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=938.324 E(ELEC)=-13237.858 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-10669.294 grad(E)=18.538 E(BOND)=589.953 E(ANGL)=400.188 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=931.338 E(ELEC)=-13337.531 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10859.025 grad(E)=18.763 E(BOND)=715.209 E(ANGL)=379.851 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=906.649 E(ELEC)=-13607.493 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477734 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10859.981 grad(E)=18.901 E(BOND)=730.738 E(ANGL)=384.782 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=905.877 E(ELEC)=-13628.135 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10934.657 grad(E)=18.704 E(BOND)=1029.217 E(ANGL)=387.182 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=877.457 E(ELEC)=-13975.271 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10979.807 grad(E)=17.838 E(BOND)=880.886 E(ANGL)=350.934 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=885.603 E(ELEC)=-13843.988 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11017.670 grad(E)=17.726 E(BOND)=826.687 E(ANGL)=350.613 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=883.171 E(ELEC)=-13824.898 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11045.697 grad(E)=17.912 E(BOND)=760.488 E(ANGL)=357.478 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=879.214 E(ELEC)=-13789.635 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-11084.934 grad(E)=18.460 E(BOND)=695.259 E(ANGL)=404.356 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=889.171 E(ELEC)=-13820.478 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-11093.268 grad(E)=17.993 E(BOND)=709.836 E(ANGL)=375.866 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=885.718 E(ELEC)=-13811.446 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 0.0005 ----------------------- | Etotal =-11161.126 grad(E)=17.919 E(BOND)=680.991 E(ANGL)=381.760 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=904.770 E(ELEC)=-13875.405 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-11175.729 grad(E)=18.144 E(BOND)=683.390 E(ANGL)=395.376 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=923.595 E(ELEC)=-13924.847 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-11204.433 grad(E)=18.662 E(BOND)=665.428 E(ANGL)=382.670 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=941.343 E(ELEC)=-13940.631 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-11224.839 grad(E)=17.869 E(BOND)=668.149 E(ANGL)=360.906 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=933.682 E(ELEC)=-13934.333 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11272.286 grad(E)=17.729 E(BOND)=684.785 E(ANGL)=356.794 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=940.955 E(ELEC)=-14001.577 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 33 ------ stepsize= 0.0010 ----------------------- | Etotal =-11323.578 grad(E)=18.050 E(BOND)=791.702 E(ANGL)=371.785 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=968.790 E(ELEC)=-14202.612 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 34 ------ stepsize= 0.0011 ----------------------- | Etotal =-11348.007 grad(E)=18.675 E(BOND)=944.933 E(ANGL)=391.964 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=1035.964 E(ELEC)=-14467.626 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-11380.294 grad(E)=17.948 E(BOND)=855.361 E(ANGL)=363.593 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=1001.289 E(ELEC)=-14347.295 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-11456.823 grad(E)=17.801 E(BOND)=768.740 E(ANGL)=353.638 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=1028.264 E(ELEC)=-14354.222 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-11467.012 grad(E)=18.036 E(BOND)=741.014 E(ANGL)=358.710 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=1044.227 E(ELEC)=-14357.721 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478267 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-11513.572 grad(E)=18.273 E(BOND)=651.890 E(ANGL)=414.297 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=1054.061 E(ELEC)=-14380.577 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-11526.656 grad(E)=17.896 E(BOND)=669.025 E(ANGL)=380.550 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=1050.356 E(ELEC)=-14373.344 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11565.634 grad(E)=17.844 E(BOND)=618.304 E(ANGL)=373.106 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=1023.231 E(ELEC)=-14327.032 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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 | ------------------------------------------------------------------------------- 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 4884 X-PLOR> vector do (refx=x) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1918 atoms have been selected out of 4884 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4884 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4884 SELRPN: 0 atoms have been selected out of 4884 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14652 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12604 exclusions, 4287 interactions(1-4) and 8317 GB exclusions NBONDS: found 478240 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 =-11565.634 grad(E)=17.844 E(BOND)=618.304 E(ANGL)=373.106 | | E(DIHE)=704.798 E(IMPR)=16.088 E(VDW )=1023.231 E(ELEC)=-14327.032 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=22.491 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11583.310 grad(E)=17.509 E(BOND)=604.497 E(ANGL)=371.530 | | E(DIHE)=704.782 E(IMPR)=16.147 E(VDW )=1021.736 E(ELEC)=-14327.811 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=22.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11727.350 grad(E)=14.575 E(BOND)=494.062 E(ANGL)=358.186 | | E(DIHE)=704.640 E(IMPR)=16.731 E(VDW )=1008.571 E(ELEC)=-14334.823 | | E(HARM)=0.049 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=22.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-12043.790 grad(E)=7.830 E(BOND)=309.902 E(ANGL)=314.586 | | E(DIHE)=703.938 E(IMPR)=21.128 E(VDW )=951.093 E(ELEC)=-14368.706 | | E(HARM)=1.398 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=20.570 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12192.537 grad(E)=5.388 E(BOND)=270.623 E(ANGL)=291.256 | | E(DIHE)=703.082 E(IMPR)=19.913 E(VDW )=906.742 E(ELEC)=-14406.514 | | E(HARM)=1.922 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=18.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-12272.368 grad(E)=6.733 E(BOND)=307.199 E(ANGL)=274.271 | | E(DIHE)=702.043 E(IMPR)=17.068 E(VDW )=858.737 E(ELEC)=-14452.975 | | E(HARM)=3.327 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=16.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-12419.692 grad(E)=5.921 E(BOND)=354.324 E(ANGL)=197.108 | | E(DIHE)=699.471 E(IMPR)=76.593 E(VDW )=778.592 E(ELEC)=-14547.536 | | E(HARM)=7.285 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=12.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-12373.369 grad(E)=7.324 E(BOND)=383.653 E(ANGL)=189.990 | | E(DIHE)=698.949 E(IMPR)=133.001 E(VDW )=764.961 E(ELEC)=-14566.619 | | E(HARM)=8.485 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=11.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-12510.355 grad(E)=5.439 E(BOND)=368.751 E(ANGL)=186.149 | | E(DIHE)=696.283 E(IMPR)=123.313 E(VDW )=714.724 E(ELEC)=-14624.597 | | E(HARM)=13.100 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=8.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12447.547 grad(E)=10.501 E(BOND)=523.038 E(ANGL)=200.574 | | E(DIHE)=693.548 E(IMPR)=125.542 E(VDW )=669.603 E(ELEC)=-14691.475 | | E(HARM)=20.686 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=6.512 | | 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= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12613.699 grad(E)=5.575 E(BOND)=374.832 E(ANGL)=174.128 | | E(DIHE)=693.124 E(IMPR)=107.761 E(VDW )=672.096 E(ELEC)=-14664.595 | | E(HARM)=19.738 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=6.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-12614.775 grad(E)=6.027 E(BOND)=383.035 E(ANGL)=174.412 | | E(DIHE)=692.774 E(IMPR)=106.587 E(VDW )=667.779 E(ELEC)=-14669.060 | | E(HARM)=20.656 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=6.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12733.846 grad(E)=4.841 E(BOND)=336.969 E(ANGL)=175.928 | | E(DIHE)=689.828 E(IMPR)=98.763 E(VDW )=630.664 E(ELEC)=-14704.145 | | E(HARM)=30.733 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=4.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-12736.623 grad(E)=5.621 E(BOND)=342.616 E(ANGL)=178.716 | | E(DIHE)=689.321 E(IMPR)=98.175 E(VDW )=624.746 E(ELEC)=-14710.327 | | E(HARM)=32.830 E(CDIH)=2.510 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-12832.252 grad(E)=4.409 E(BOND)=307.850 E(ANGL)=201.897 | | E(DIHE)=685.525 E(IMPR)=91.068 E(VDW )=589.213 E(ELEC)=-14764.450 | | E(HARM)=50.016 E(CDIH)=2.741 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-12834.091 grad(E)=3.789 E(BOND)=301.866 E(ANGL)=197.337 | | E(DIHE)=685.962 E(IMPR)=91.441 E(VDW )=593.023 E(ELEC)=-14757.992 | | E(HARM)=47.674 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=3.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-12888.715 grad(E)=2.979 E(BOND)=286.028 E(ANGL)=194.045 | | E(DIHE)=684.290 E(IMPR)=93.227 E(VDW )=582.400 E(ELEC)=-14788.407 | | E(HARM)=54.028 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=3.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-12893.777 grad(E)=3.864 E(BOND)=293.778 E(ANGL)=194.752 | | E(DIHE)=683.618 E(IMPR)=94.154 E(VDW )=578.355 E(ELEC)=-14800.833 | | E(HARM)=56.882 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=3.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-12957.137 grad(E)=3.701 E(BOND)=304.711 E(ANGL)=188.238 | | E(DIHE)=680.999 E(IMPR)=94.084 E(VDW )=564.451 E(ELEC)=-14863.225 | | E(HARM)=67.085 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=4.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12957.405 grad(E)=3.951 E(BOND)=308.743 E(ANGL)=188.376 | | E(DIHE)=680.820 E(IMPR)=94.116 E(VDW )=563.569 E(ELEC)=-14867.552 | | E(HARM)=67.869 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=4.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-13021.069 grad(E)=3.429 E(BOND)=325.619 E(ANGL)=177.077 | | E(DIHE)=679.023 E(IMPR)=92.776 E(VDW )=560.225 E(ELEC)=-14940.588 | | E(HARM)=77.143 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=4.784 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-13021.071 grad(E)=3.449 E(BOND)=325.993 E(ANGL)=177.097 | | E(DIHE)=679.012 E(IMPR)=92.773 E(VDW )=560.212 E(ELEC)=-14941.032 | | E(HARM)=77.208 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=4.789 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-13080.612 grad(E)=3.222 E(BOND)=329.567 E(ANGL)=174.102 | | E(DIHE)=677.189 E(IMPR)=91.250 E(VDW )=559.656 E(ELEC)=-15008.116 | | E(HARM)=88.183 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=5.674 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-13081.679 grad(E)=3.683 E(BOND)=336.131 E(ANGL)=175.133 | | E(DIHE)=676.915 E(IMPR)=91.124 E(VDW )=559.752 E(ELEC)=-15018.424 | | E(HARM)=90.073 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=5.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-13134.132 grad(E)=4.019 E(BOND)=337.220 E(ANGL)=169.758 | | E(DIHE)=675.029 E(IMPR)=89.145 E(VDW )=564.963 E(ELEC)=-15083.558 | | E(HARM)=105.417 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=6.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-13135.049 grad(E)=3.538 E(BOND)=331.741 E(ANGL)=169.216 | | E(DIHE)=675.245 E(IMPR)=89.274 E(VDW )=564.215 E(ELEC)=-15075.987 | | E(HARM)=103.466 E(CDIH)=0.957 E(NCS )=0.000 E(NOE )=6.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-13185.729 grad(E)=3.192 E(BOND)=320.659 E(ANGL)=161.587 | | E(DIHE)=673.931 E(IMPR)=89.372 E(VDW )=569.292 E(ELEC)=-15124.026 | | E(HARM)=115.048 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=7.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-13185.822 grad(E)=3.329 E(BOND)=321.881 E(ANGL)=161.580 | | E(DIHE)=673.874 E(IMPR)=89.398 E(VDW )=569.564 E(ELEC)=-15126.186 | | E(HARM)=115.618 E(CDIH)=1.015 E(NCS )=0.000 E(NOE )=7.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-13229.244 grad(E)=3.395 E(BOND)=324.388 E(ANGL)=166.883 | | E(DIHE)=671.956 E(IMPR)=86.296 E(VDW )=567.932 E(ELEC)=-15185.242 | | E(HARM)=130.211 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=7.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-13229.403 grad(E)=3.199 E(BOND)=322.265 E(ANGL)=166.087 | | E(DIHE)=672.062 E(IMPR)=86.441 E(VDW )=567.974 E(ELEC)=-15181.873 | | E(HARM)=129.320 E(CDIH)=0.975 E(NCS )=0.000 E(NOE )=7.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-13278.481 grad(E)=2.679 E(BOND)=305.706 E(ANGL)=167.876 | | E(DIHE)=669.961 E(IMPR)=85.829 E(VDW )=568.394 E(ELEC)=-15228.569 | | E(HARM)=144.204 E(CDIH)=1.247 E(NCS )=0.000 E(NOE )=6.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-13281.152 grad(E)=3.331 E(BOND)=309.479 E(ANGL)=170.412 | | E(DIHE)=669.352 E(IMPR)=85.830 E(VDW )=568.794 E(ELEC)=-15242.288 | | E(HARM)=148.932 E(CDIH)=1.566 E(NCS )=0.000 E(NOE )=6.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-13329.096 grad(E)=3.454 E(BOND)=301.889 E(ANGL)=182.211 | | E(DIHE)=667.005 E(IMPR)=83.694 E(VDW )=574.803 E(ELEC)=-15314.614 | | E(HARM)=167.047 E(CDIH)=2.490 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-13329.310 grad(E)=3.241 E(BOND)=299.984 E(ANGL)=180.890 | | E(DIHE)=667.150 E(IMPR)=83.775 E(VDW )=574.362 E(ELEC)=-15310.084 | | E(HARM)=165.820 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=6.394 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-13367.538 grad(E)=3.420 E(BOND)=319.180 E(ANGL)=195.800 | | E(DIHE)=664.857 E(IMPR)=82.764 E(VDW )=578.149 E(ELEC)=-15397.787 | | E(HARM)=181.491 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=6.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-13368.474 grad(E)=2.946 E(BOND)=312.019 E(ANGL)=192.727 | | E(DIHE)=665.163 E(IMPR)=82.814 E(VDW )=577.534 E(ELEC)=-15386.021 | | E(HARM)=179.244 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=6.199 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-13403.082 grad(E)=2.654 E(BOND)=324.653 E(ANGL)=186.943 | | E(DIHE)=663.856 E(IMPR)=81.495 E(VDW )=583.157 E(ELEC)=-15438.674 | | E(HARM)=188.208 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=6.134 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-13403.397 grad(E)=2.900 E(BOND)=328.471 E(ANGL)=186.926 | | E(DIHE)=663.720 E(IMPR)=81.393 E(VDW )=583.796 E(ELEC)=-15444.206 | | E(HARM)=189.228 E(CDIH)=1.143 E(NCS )=0.000 E(NOE )=6.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13438.521 grad(E)=2.898 E(BOND)=340.149 E(ANGL)=184.527 | | E(DIHE)=662.631 E(IMPR)=77.292 E(VDW )=593.174 E(ELEC)=-15500.735 | | E(HARM)=197.431 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=6.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-13438.574 grad(E)=3.008 E(BOND)=341.635 E(ANGL)=184.696 | | E(DIHE)=662.588 E(IMPR)=77.139 E(VDW )=593.576 E(ELEC)=-15503.018 | | E(HARM)=197.798 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=6.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14652 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13636.372 grad(E)=3.118 E(BOND)=341.635 E(ANGL)=184.696 | | E(DIHE)=662.588 E(IMPR)=77.139 E(VDW )=593.576 E(ELEC)=-15503.018 | | E(HARM)=0.000 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=6.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13645.206 grad(E)=2.442 E(BOND)=334.535 E(ANGL)=184.112 | | E(DIHE)=662.393 E(IMPR)=77.420 E(VDW )=593.136 E(ELEC)=-15503.719 | | E(HARM)=0.005 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=6.032 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13657.773 grad(E)=2.131 E(BOND)=325.908 E(ANGL)=183.722 | | E(DIHE)=661.756 E(IMPR)=78.359 E(VDW )=591.740 E(ELEC)=-15506.025 | | E(HARM)=0.093 E(CDIH)=0.745 E(NCS )=0.000 E(NOE )=5.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13673.206 grad(E)=1.589 E(BOND)=314.172 E(ANGL)=181.245 | | E(DIHE)=661.235 E(IMPR)=78.447 E(VDW )=590.427 E(ELEC)=-15505.440 | | E(HARM)=0.206 E(CDIH)=0.708 E(NCS )=0.000 E(NOE )=5.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13679.659 grad(E)=2.363 E(BOND)=309.765 E(ANGL)=179.957 | | E(DIHE)=660.626 E(IMPR)=78.701 E(VDW )=589.018 E(ELEC)=-15504.748 | | E(HARM)=0.474 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=5.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13705.319 grad(E)=2.240 E(BOND)=296.314 E(ANGL)=176.436 | | E(DIHE)=659.521 E(IMPR)=81.129 E(VDW )=585.552 E(ELEC)=-15512.660 | | E(HARM)=1.430 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=5.405 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13706.069 grad(E)=2.636 E(BOND)=296.688 E(ANGL)=176.600 | | E(DIHE)=659.304 E(IMPR)=81.724 E(VDW )=584.955 E(ELEC)=-15514.256 | | E(HARM)=1.709 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=5.361 | | 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= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13738.200 grad(E)=2.149 E(BOND)=296.257 E(ANGL)=183.073 | | E(DIHE)=657.146 E(IMPR)=85.325 E(VDW )=579.195 E(ELEC)=-15550.592 | | E(HARM)=3.981 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=5.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13739.886 grad(E)=2.657 E(BOND)=301.026 E(ANGL)=186.694 | | E(DIHE)=656.543 E(IMPR)=86.599 E(VDW )=577.815 E(ELEC)=-15561.042 | | E(HARM)=4.864 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=5.082 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-13772.398 grad(E)=2.511 E(BOND)=310.464 E(ANGL)=200.278 | | E(DIHE)=654.073 E(IMPR)=92.841 E(VDW )=574.729 E(ELEC)=-15621.316 | | E(HARM)=10.161 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=4.882 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13772.446 grad(E)=2.416 E(BOND)=309.254 E(ANGL)=199.527 | | E(DIHE)=654.163 E(IMPR)=92.570 E(VDW )=574.799 E(ELEC)=-15619.072 | | E(HARM)=9.920 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=4.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13795.410 grad(E)=2.743 E(BOND)=323.777 E(ANGL)=212.179 | | E(DIHE)=652.243 E(IMPR)=97.379 E(VDW )=576.391 E(ELEC)=-15679.486 | | E(HARM)=15.763 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=4.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13795.851 grad(E)=2.401 E(BOND)=319.694 E(ANGL)=210.137 | | E(DIHE)=652.473 E(IMPR)=96.756 E(VDW )=576.123 E(ELEC)=-15672.178 | | E(HARM)=14.963 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=4.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13817.163 grad(E)=2.442 E(BOND)=334.238 E(ANGL)=222.233 | | E(DIHE)=650.779 E(IMPR)=99.272 E(VDW )=578.854 E(ELEC)=-15729.063 | | E(HARM)=21.278 E(CDIH)=0.715 E(NCS )=0.000 E(NOE )=4.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-13817.277 grad(E)=2.282 E(BOND)=332.060 E(ANGL)=221.200 | | E(DIHE)=650.892 E(IMPR)=99.094 E(VDW )=578.637 E(ELEC)=-15725.211 | | E(HARM)=20.803 E(CDIH)=0.709 E(NCS )=0.000 E(NOE )=4.539 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-13842.616 grad(E)=2.185 E(BOND)=335.847 E(ANGL)=225.436 | | E(DIHE)=649.389 E(IMPR)=100.173 E(VDW )=581.772 E(ELEC)=-15767.909 | | E(HARM)=27.159 E(CDIH)=1.176 E(NCS )=0.000 E(NOE )=4.340 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-13845.276 grad(E)=2.973 E(BOND)=343.981 E(ANGL)=228.584 | | E(DIHE)=648.731 E(IMPR)=100.710 E(VDW )=583.359 E(ELEC)=-15786.997 | | E(HARM)=30.377 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=4.270 | | 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= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-13884.688 grad(E)=2.436 E(BOND)=340.252 E(ANGL)=231.496 | | E(DIHE)=647.152 E(IMPR)=101.132 E(VDW )=590.887 E(ELEC)=-15844.030 | | E(HARM)=42.231 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=4.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-13892.682 grad(E)=3.485 E(BOND)=350.503 E(ANGL)=237.217 | | E(DIHE)=646.113 E(IMPR)=101.655 E(VDW )=596.733 E(ELEC)=-15884.017 | | E(HARM)=51.965 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=4.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13944.936 grad(E)=3.012 E(BOND)=338.313 E(ANGL)=251.282 | | E(DIHE)=642.911 E(IMPR)=103.034 E(VDW )=612.610 E(ELEC)=-15981.576 | | E(HARM)=80.466 E(CDIH)=3.155 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13945.412 grad(E)=3.284 E(BOND)=340.599 E(ANGL)=253.654 | | E(DIHE)=642.588 E(IMPR)=103.242 E(VDW )=614.475 E(ELEC)=-15992.053 | | E(HARM)=83.919 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=4.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13986.185 grad(E)=3.374 E(BOND)=330.664 E(ANGL)=257.735 | | E(DIHE)=639.844 E(IMPR)=103.447 E(VDW )=632.456 E(ELEC)=-16073.950 | | E(HARM)=116.275 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=5.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13986.495 grad(E)=3.120 E(BOND)=328.722 E(ANGL)=256.967 | | E(DIHE)=640.057 E(IMPR)=103.403 E(VDW )=630.906 E(ELEC)=-16067.310 | | E(HARM)=113.447 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=5.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-14021.714 grad(E)=2.967 E(BOND)=328.384 E(ANGL)=252.565 | | E(DIHE)=638.385 E(IMPR)=102.985 E(VDW )=647.870 E(ELEC)=-16140.661 | | E(HARM)=141.778 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=5.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14021.749 grad(E)=2.884 E(BOND)=327.547 E(ANGL)=252.555 | | E(DIHE)=638.434 E(IMPR)=102.989 E(VDW )=647.321 E(ELEC)=-16138.406 | | E(HARM)=140.855 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=5.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-14056.731 grad(E)=2.648 E(BOND)=328.462 E(ANGL)=247.557 | | E(DIHE)=636.234 E(IMPR)=102.903 E(VDW )=660.691 E(ELEC)=-16206.388 | | E(HARM)=165.909 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=6.261 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-14057.890 grad(E)=3.122 E(BOND)=333.163 E(ANGL)=247.611 | | E(DIHE)=635.774 E(IMPR)=102.940 E(VDW )=663.843 E(ELEC)=-16221.338 | | E(HARM)=171.760 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=6.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-14092.857 grad(E)=2.647 E(BOND)=337.189 E(ANGL)=243.968 | | E(DIHE)=633.699 E(IMPR)=101.796 E(VDW )=680.000 E(ELEC)=-16302.089 | | E(HARM)=204.176 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=6.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14092.893 grad(E)=2.565 E(BOND)=336.319 E(ANGL)=243.851 | | E(DIHE)=633.760 E(IMPR)=101.816 E(VDW )=679.451 E(ELEC)=-16299.559 | | E(HARM)=203.106 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=6.789 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-14114.368 grad(E)=2.304 E(BOND)=342.250 E(ANGL)=244.827 | | E(DIHE)=632.572 E(IMPR)=101.384 E(VDW )=689.050 E(ELEC)=-16357.893 | | E(HARM)=224.267 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=7.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14114.603 grad(E)=2.078 E(BOND)=339.910 E(ANGL)=244.432 | | E(DIHE)=632.679 E(IMPR)=101.403 E(VDW )=688.099 E(ELEC)=-16352.377 | | E(HARM)=222.197 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=6.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-14132.713 grad(E)=1.851 E(BOND)=341.924 E(ANGL)=243.525 | | E(DIHE)=631.811 E(IMPR)=100.220 E(VDW )=691.553 E(ELEC)=-16383.518 | | E(HARM)=233.521 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=6.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-14134.208 grad(E)=2.390 E(BOND)=346.500 E(ANGL)=244.031 | | E(DIHE)=631.494 E(IMPR)=99.841 E(VDW )=692.922 E(ELEC)=-16395.141 | | E(HARM)=237.907 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=6.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-14158.016 grad(E)=1.796 E(BOND)=341.229 E(ANGL)=242.740 | | E(DIHE)=630.203 E(IMPR)=98.189 E(VDW )=697.341 E(ELEC)=-16428.533 | | E(HARM)=252.570 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=6.797 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-14159.069 grad(E)=2.186 E(BOND)=343.395 E(ANGL)=243.374 | | E(DIHE)=629.875 E(IMPR)=97.865 E(VDW )=698.630 E(ELEC)=-16437.209 | | E(HARM)=256.570 E(CDIH)=1.642 E(NCS )=0.000 E(NOE )=6.789 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14175.294 grad(E)=2.388 E(BOND)=339.891 E(ANGL)=246.711 | | E(DIHE)=628.358 E(IMPR)=96.400 E(VDW )=704.005 E(ELEC)=-16470.218 | | E(HARM)=271.486 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=6.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-14176.012 grad(E)=1.959 E(BOND)=337.872 E(ANGL)=245.599 | | E(DIHE)=628.612 E(IMPR)=96.590 E(VDW )=702.996 E(ELEC)=-16464.578 | | E(HARM)=268.840 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=6.594 | | E(COUP)=0.000 E(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 =-14192.281 grad(E)=1.695 E(BOND)=332.771 E(ANGL)=248.294 | | E(DIHE)=627.622 E(IMPR)=95.731 E(VDW )=704.630 E(ELEC)=-16486.408 | | E(HARM)=277.469 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=6.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-14193.083 grad(E)=2.075 E(BOND)=334.116 E(ANGL)=249.644 | | E(DIHE)=627.357 E(IMPR)=95.559 E(VDW )=705.187 E(ELEC)=-16492.465 | | E(HARM)=279.973 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=6.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14211.009 grad(E)=2.004 E(BOND)=333.265 E(ANGL)=250.565 | | E(DIHE)=625.776 E(IMPR)=95.478 E(VDW )=705.789 E(ELEC)=-16519.535 | | E(HARM)=290.319 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=5.990 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4884 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4884 atoms have been selected out of 4884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1918 atoms have been selected out of 4884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53374 -1.77416 -21.61149 velocity [A/ps] : 0.01042 -0.01659 -0.00527 ang. mom. [amu A/ps] : -48270.30319 90595.24946 142412.83378 kin. ener. [Kcal/mol] : 0.12007 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53374 -1.77416 -21.61149 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)=-13055.076 E(kin)=1446.252 temperature=99.343 | | Etotal =-14501.328 grad(E)=2.048 E(BOND)=333.265 E(ANGL)=250.565 | | E(DIHE)=625.776 E(IMPR)=95.478 E(VDW )=705.789 E(ELEC)=-16519.535 | | E(HARM)=0.000 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=5.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11699.729 E(kin)=1287.555 temperature=88.442 | | Etotal =-12987.284 grad(E)=16.237 E(BOND)=785.074 E(ANGL)=542.154 | | E(DIHE)=624.365 E(IMPR)=112.625 E(VDW )=671.820 E(ELEC)=-16214.824 | | E(HARM)=480.309 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=9.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12213.848 E(kin)=1237.154 temperature=84.980 | | Etotal =-13451.003 grad(E)=13.286 E(BOND)=615.729 E(ANGL)=456.901 | | E(DIHE)=624.850 E(IMPR)=103.916 E(VDW )=722.118 E(ELEC)=-16359.360 | | E(HARM)=374.501 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=8.051 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=430.895 E(kin)=147.768 temperature=10.150 | | Etotal =354.043 grad(E)=2.314 E(BOND)=81.948 E(ANGL)=66.495 | | E(DIHE)=1.192 E(IMPR)=5.131 E(VDW )=27.017 E(ELEC)=107.685 | | E(HARM)=170.209 E(CDIH)=0.914 E(NCS )=0.000 E(NOE )=0.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11877.824 E(kin)=1469.485 temperature=100.939 | | Etotal =-13347.309 grad(E)=15.383 E(BOND)=625.816 E(ANGL)=538.716 | | E(DIHE)=614.825 E(IMPR)=115.581 E(VDW )=771.152 E(ELEC)=-16468.073 | | E(HARM)=439.658 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=11.851 | | 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)=-11761.972 E(kin)=1491.693 temperature=102.464 | | Etotal =-13253.666 grad(E)=14.536 E(BOND)=652.161 E(ANGL)=515.208 | | E(DIHE)=618.224 E(IMPR)=115.757 E(VDW )=720.478 E(ELEC)=-16358.502 | | E(HARM)=471.078 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=9.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.065 E(kin)=101.406 temperature=6.966 | | Etotal =118.113 grad(E)=1.535 E(BOND)=71.105 E(ANGL)=51.161 | | E(DIHE)=2.284 E(IMPR)=2.648 E(VDW )=28.957 E(ELEC)=87.934 | | E(HARM)=19.128 E(CDIH)=0.600 E(NCS )=0.000 E(NOE )=1.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11987.910 E(kin)=1364.424 temperature=93.722 | | Etotal =-13352.334 grad(E)=13.911 E(BOND)=633.945 E(ANGL)=486.054 | | E(DIHE)=621.537 E(IMPR)=109.837 E(VDW )=721.298 E(ELEC)=-16358.931 | | E(HARM)=422.790 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=8.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=381.690 E(kin)=179.602 temperature=12.337 | | Etotal =281.752 grad(E)=2.060 E(BOND)=78.851 E(ANGL)=66.101 | | E(DIHE)=3.781 E(IMPR)=7.192 E(VDW )=28.016 E(ELEC)=98.308 | | E(HARM)=130.385 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=1.449 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11898.741 E(kin)=1545.747 temperature=106.177 | | Etotal =-13444.488 grad(E)=13.168 E(BOND)=601.639 E(ANGL)=468.594 | | E(DIHE)=617.725 E(IMPR)=121.259 E(VDW )=698.910 E(ELEC)=-16416.652 | | E(HARM)=450.881 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=10.236 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11891.555 E(kin)=1461.466 temperature=100.388 | | Etotal =-13353.021 grad(E)=14.136 E(BOND)=639.834 E(ANGL)=516.688 | | E(DIHE)=615.121 E(IMPR)=116.401 E(VDW )=749.497 E(ELEC)=-16438.113 | | E(HARM)=435.095 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=9.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.931 E(kin)=84.510 temperature=5.805 | | Etotal =81.361 grad(E)=1.276 E(BOND)=66.945 E(ANGL)=37.228 | | E(DIHE)=1.575 E(IMPR)=1.742 E(VDW )=26.031 E(ELEC)=25.688 | | E(HARM)=8.869 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=2.009 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11955.792 E(kin)=1396.771 temperature=95.944 | | Etotal =-13352.563 grad(E)=13.986 E(BOND)=635.908 E(ANGL)=496.266 | | E(DIHE)=619.398 E(IMPR)=112.025 E(VDW )=730.698 E(ELEC)=-16385.325 | | E(HARM)=426.892 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=8.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=315.044 E(kin)=161.176 temperature=11.071 | | Etotal =234.796 grad(E)=1.839 E(BOND)=75.144 E(ANGL)=59.862 | | E(DIHE)=4.416 E(IMPR)=6.713 E(VDW )=30.428 E(ELEC)=89.756 | | E(HARM)=106.740 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=1.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12042.873 E(kin)=1401.586 temperature=96.275 | | Etotal =-13444.459 grad(E)=14.361 E(BOND)=636.499 E(ANGL)=481.721 | | E(DIHE)=626.062 E(IMPR)=111.577 E(VDW )=740.636 E(ELEC)=-16489.795 | | E(HARM)=435.549 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=9.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11984.896 E(kin)=1477.892 temperature=101.516 | | Etotal =-13462.788 grad(E)=13.951 E(BOND)=621.257 E(ANGL)=493.606 | | E(DIHE)=622.484 E(IMPR)=116.685 E(VDW )=709.458 E(ELEC)=-16477.861 | | E(HARM)=441.436 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=7.549 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.820 E(kin)=59.528 temperature=4.089 | | Etotal =61.591 grad(E)=0.777 E(BOND)=49.401 E(ANGL)=23.987 | | E(DIHE)=2.947 E(IMPR)=2.636 E(VDW )=14.616 E(ELEC)=36.699 | | E(HARM)=3.886 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=0.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11963.068 E(kin)=1417.051 temperature=97.337 | | Etotal =-13380.119 grad(E)=13.977 E(BOND)=632.245 E(ANGL)=495.601 | | E(DIHE)=620.170 E(IMPR)=113.190 E(VDW )=725.388 E(ELEC)=-16408.459 | | E(HARM)=430.528 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=8.549 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=273.747 E(kin)=146.980 temperature=10.096 | | Etotal =211.124 grad(E)=1.640 E(BOND)=69.895 E(ANGL)=53.224 | | E(DIHE)=4.311 E(IMPR)=6.294 E(VDW )=28.851 E(ELEC)=89.355 | | E(HARM)=92.674 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=1.671 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53344 -1.77754 -21.60960 velocity [A/ps] : 0.01188 -0.01430 0.00311 ang. mom. [amu A/ps] : 72891.46192 9270.94051 13878.05143 kin. ener. [Kcal/mol] : 0.10367 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: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1918 atoms have been selected out of 4884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53344 -1.77754 -21.60960 velocity [A/ps] : 0.02672 0.02024 0.01566 ang. mom. [amu A/ps] : 110604.83278 -17899.47092 65651.42464 kin. ener. [Kcal/mol] : 0.39954 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53344 -1.77754 -21.60960 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)=-10980.186 E(kin)=2899.821 temperature=199.189 | | Etotal =-13880.007 grad(E)=14.066 E(BOND)=636.499 E(ANGL)=481.721 | | E(DIHE)=626.062 E(IMPR)=111.577 E(VDW )=740.636 E(ELEC)=-16489.795 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=9.559 | | 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 480033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9001.937 E(kin)=2727.604 temperature=187.359 | | Etotal =-11729.541 grad(E)=23.618 E(BOND)=1281.480 E(ANGL)=875.709 | | E(DIHE)=628.394 E(IMPR)=131.615 E(VDW )=662.031 E(ELEC)=-16165.650 | | E(HARM)=841.021 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=12.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9772.899 E(kin)=2588.754 temperature=177.821 | | Etotal =-12361.653 grad(E)=21.164 E(BOND)=1056.269 E(ANGL)=768.574 | | E(DIHE)=627.567 E(IMPR)=120.744 E(VDW )=762.619 E(ELEC)=-16382.352 | | E(HARM)=669.495 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=10.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=637.427 E(kin)=187.039 temperature=12.848 | | Etotal =528.831 grad(E)=1.893 E(BOND)=107.554 E(ANGL)=93.556 | | E(DIHE)=1.543 E(IMPR)=5.903 E(VDW )=65.992 E(ELEC)=145.922 | | E(HARM)=289.547 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=1.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9094.867 E(kin)=2927.726 temperature=201.106 | | Etotal =-12022.593 grad(E)=23.392 E(BOND)=1121.084 E(ANGL)=899.147 | | E(DIHE)=617.928 E(IMPR)=128.584 E(VDW )=797.580 E(ELEC)=-16362.552 | | E(HARM)=753.295 E(CDIH)=10.909 E(NCS )=0.000 E(NOE )=11.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9018.320 E(kin)=2933.412 temperature=201.496 | | Etotal =-11951.732 grad(E)=22.687 E(BOND)=1151.212 E(ANGL)=859.122 | | E(DIHE)=622.798 E(IMPR)=129.721 E(VDW )=734.344 E(ELEC)=-16259.650 | | E(HARM)=793.898 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=12.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.151 E(kin)=99.887 temperature=6.861 | | Etotal =106.896 grad(E)=1.017 E(BOND)=77.650 E(ANGL)=55.084 | | E(DIHE)=2.701 E(IMPR)=2.802 E(VDW )=35.306 E(ELEC)=65.822 | | E(HARM)=22.844 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=1.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9395.610 E(kin)=2761.083 temperature=189.659 | | Etotal =-12156.692 grad(E)=21.926 E(BOND)=1103.741 E(ANGL)=813.848 | | E(DIHE)=625.183 E(IMPR)=125.232 E(VDW )=748.481 E(ELEC)=-16321.001 | | E(HARM)=731.697 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=11.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=588.414 E(kin)=228.425 temperature=15.690 | | Etotal =433.074 grad(E)=1.699 E(BOND)=105.129 E(ANGL)=89.125 | | E(DIHE)=3.244 E(IMPR)=6.442 E(VDW )=54.778 E(ELEC)=128.751 | | E(HARM)=214.589 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=1.610 | | 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 480665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9082.875 E(kin)=2914.708 temperature=200.211 | | Etotal =-11997.583 grad(E)=22.602 E(BOND)=1146.227 E(ANGL)=839.306 | | E(DIHE)=621.736 E(IMPR)=125.564 E(VDW )=723.753 E(ELEC)=-16248.479 | | E(HARM)=780.304 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=10.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9089.885 E(kin)=2908.700 temperature=199.799 | | Etotal =-11998.586 grad(E)=22.525 E(BOND)=1139.754 E(ANGL)=835.030 | | E(DIHE)=619.348 E(IMPR)=121.421 E(VDW )=761.998 E(ELEC)=-16257.110 | | E(HARM)=763.072 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=12.110 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.548 E(kin)=81.556 temperature=5.602 | | Etotal =79.415 grad(E)=0.899 E(BOND)=64.832 E(ANGL)=42.263 | | E(DIHE)=3.239 E(IMPR)=4.864 E(VDW )=27.182 E(ELEC)=41.291 | | E(HARM)=16.107 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=0.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9293.701 E(kin)=2810.289 temperature=193.039 | | Etotal =-12103.990 grad(E)=22.125 E(BOND)=1115.745 E(ANGL)=820.909 | | E(DIHE)=623.238 E(IMPR)=123.962 E(VDW )=752.987 E(ELEC)=-16299.704 | | E(HARM)=742.155 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=11.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=501.641 E(kin)=204.560 temperature=14.051 | | Etotal =364.270 grad(E)=1.508 E(BOND)=95.170 E(ANGL)=77.399 | | E(DIHE)=4.252 E(IMPR)=6.227 E(VDW )=47.826 E(ELEC)=111.922 | | E(HARM)=176.080 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=1.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9134.042 E(kin)=2964.956 temperature=203.663 | | Etotal =-12098.999 grad(E)=21.628 E(BOND)=1092.006 E(ANGL)=782.921 | | E(DIHE)=628.785 E(IMPR)=125.391 E(VDW )=774.520 E(ELEC)=-16293.289 | | E(HARM)=771.563 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=13.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9116.881 E(kin)=2921.499 temperature=200.678 | | Etotal =-12038.381 grad(E)=22.456 E(BOND)=1130.287 E(ANGL)=829.376 | | E(DIHE)=626.414 E(IMPR)=123.989 E(VDW )=747.358 E(ELEC)=-16289.073 | | E(HARM)=775.388 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=13.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.366 E(kin)=64.125 temperature=4.405 | | Etotal =62.424 grad(E)=0.717 E(BOND)=57.205 E(ANGL)=32.485 | | E(DIHE)=5.649 E(IMPR)=1.225 E(VDW )=16.331 E(ELEC)=46.363 | | E(HARM)=4.072 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=2.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9249.496 E(kin)=2838.091 temperature=194.948 | | Etotal =-12087.588 grad(E)=22.208 E(BOND)=1119.381 E(ANGL)=823.026 | | E(DIHE)=624.032 E(IMPR)=123.969 E(VDW )=751.580 E(ELEC)=-16297.046 | | E(HARM)=750.464 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=12.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=441.205 E(kin)=186.361 temperature=12.801 | | Etotal =318.278 grad(E)=1.362 E(BOND)=87.469 E(ANGL)=69.066 | | E(DIHE)=4.840 E(IMPR)=5.428 E(VDW )=42.286 E(ELEC)=99.767 | | E(HARM)=153.181 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=1.848 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53156 -1.77415 -21.60663 velocity [A/ps] : -0.02876 0.02512 -0.01233 ang. mom. [amu A/ps] : -63574.08208 160062.15457 -17179.50091 kin. ener. [Kcal/mol] : 0.46987 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: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1918 atoms have been selected out of 4884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53156 -1.77415 -21.60663 velocity [A/ps] : -0.03307 0.01875 -0.02984 ang. mom. [amu A/ps] : 171071.06853 265072.76763 133339.18637 kin. ener. [Kcal/mol] : 0.68167 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53156 -1.77415 -21.60663 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)=-8364.847 E(kin)=4505.715 temperature=309.498 | | Etotal =-12870.562 grad(E)=21.233 E(BOND)=1092.006 E(ANGL)=782.921 | | E(DIHE)=628.785 E(IMPR)=125.391 E(VDW )=774.520 E(ELEC)=-16293.289 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=13.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6033.736 E(kin)=4201.640 temperature=288.611 | | Etotal =-10235.376 grad(E)=29.654 E(BOND)=1779.252 E(ANGL)=1211.016 | | E(DIHE)=617.836 E(IMPR)=147.961 E(VDW )=627.815 E(ELEC)=-15855.710 | | E(HARM)=1211.837 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=20.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6992.375 E(kin)=3984.356 temperature=273.685 | | Etotal =-10976.732 grad(E)=27.393 E(BOND)=1517.044 E(ANGL)=1096.563 | | E(DIHE)=625.448 E(IMPR)=135.945 E(VDW )=739.896 E(ELEC)=-16066.804 | | E(HARM)=952.490 E(CDIH)=5.357 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=781.962 E(kin)=218.292 temperature=14.994 | | Etotal =680.350 grad(E)=1.780 E(BOND)=127.266 E(ANGL)=106.570 | | E(DIHE)=6.160 E(IMPR)=9.025 E(VDW )=82.383 E(ELEC)=179.921 | | E(HARM)=404.477 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=2.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6110.081 E(kin)=4364.515 temperature=299.799 | | Etotal =-10474.596 grad(E)=29.439 E(BOND)=1637.185 E(ANGL)=1262.654 | | E(DIHE)=616.893 E(IMPR)=144.305 E(VDW )=831.081 E(ELEC)=-16079.797 | | E(HARM)=1086.213 E(CDIH)=9.876 E(NCS )=0.000 E(NOE )=16.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6036.843 E(kin)=4384.331 temperature=301.160 | | Etotal =-10421.173 grad(E)=28.998 E(BOND)=1662.192 E(ANGL)=1189.033 | | E(DIHE)=616.985 E(IMPR)=140.486 E(VDW )=733.903 E(ELEC)=-15923.553 | | E(HARM)=1136.580 E(CDIH)=7.492 E(NCS )=0.000 E(NOE )=15.708 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.092 E(kin)=82.771 temperature=5.686 | | Etotal =90.264 grad(E)=0.665 E(BOND)=75.794 E(ANGL)=56.470 | | E(DIHE)=4.756 E(IMPR)=4.580 E(VDW )=55.841 E(ELEC)=95.840 | | E(HARM)=27.518 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=1.372 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6514.609 E(kin)=4184.344 temperature=287.423 | | Etotal =-10698.953 grad(E)=28.195 E(BOND)=1589.618 E(ANGL)=1142.798 | | E(DIHE)=621.217 E(IMPR)=138.216 E(VDW )=736.900 E(ELEC)=-15995.179 | | E(HARM)=1044.535 E(CDIH)=6.425 E(NCS )=0.000 E(NOE )=16.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=731.123 E(kin)=259.318 temperature=17.813 | | Etotal =559.172 grad(E)=1.565 E(BOND)=127.427 E(ANGL)=97.009 | | E(DIHE)=6.942 E(IMPR)=7.508 E(VDW )=70.438 E(ELEC)=160.962 | | E(HARM)=301.084 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=1.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6065.109 E(kin)=4379.993 temperature=300.862 | | Etotal =-10445.102 grad(E)=28.804 E(BOND)=1600.675 E(ANGL)=1189.471 | | E(DIHE)=624.192 E(IMPR)=148.287 E(VDW )=738.808 E(ELEC)=-15898.418 | | E(HARM)=1123.801 E(CDIH)=7.424 E(NCS )=0.000 E(NOE )=20.657 | | 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)=-6089.373 E(kin)=4359.396 temperature=299.447 | | Etotal =-10448.769 grad(E)=28.855 E(BOND)=1639.151 E(ANGL)=1189.671 | | E(DIHE)=615.515 E(IMPR)=134.723 E(VDW )=777.906 E(ELEC)=-15930.143 | | E(HARM)=1101.181 E(CDIH)=6.376 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.640 E(kin)=75.312 temperature=5.173 | | Etotal =74.448 grad(E)=0.672 E(BOND)=73.701 E(ANGL)=53.238 | | E(DIHE)=2.773 E(IMPR)=7.647 E(VDW )=36.855 E(ELEC)=60.723 | | E(HARM)=17.851 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=3.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6372.864 E(kin)=4242.694 temperature=291.431 | | Etotal =-10615.558 grad(E)=28.415 E(BOND)=1606.129 E(ANGL)=1158.423 | | E(DIHE)=619.316 E(IMPR)=137.051 E(VDW )=750.568 E(ELEC)=-15973.500 | | E(HARM)=1063.417 E(CDIH)=6.408 E(NCS )=0.000 E(NOE )=16.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=629.782 E(kin)=231.367 temperature=15.893 | | Etotal =473.504 grad(E)=1.371 E(BOND)=114.808 E(ANGL)=87.788 | | E(DIHE)=6.474 E(IMPR)=7.732 E(VDW )=64.297 E(ELEC)=139.433 | | E(HARM)=247.495 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=2.394 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6210.899 E(kin)=4471.550 temperature=307.151 | | Etotal =-10682.448 grad(E)=27.835 E(BOND)=1572.302 E(ANGL)=1105.163 | | E(DIHE)=647.956 E(IMPR)=140.675 E(VDW )=788.957 E(ELEC)=-16002.227 | | E(HARM)=1042.163 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=16.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6126.476 E(kin)=4394.221 temperature=301.839 | | Etotal =-10520.696 grad(E)=28.766 E(BOND)=1631.707 E(ANGL)=1198.536 | | E(DIHE)=636.698 E(IMPR)=143.231 E(VDW )=756.008 E(ELEC)=-16003.535 | | E(HARM)=1090.597 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=20.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.544 E(kin)=60.652 temperature=4.166 | | Etotal =79.783 grad(E)=0.570 E(BOND)=65.842 E(ANGL)=37.181 | | E(DIHE)=7.450 E(IMPR)=4.099 E(VDW )=16.963 E(ELEC)=51.771 | | E(HARM)=36.945 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=4.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6311.267 E(kin)=4280.576 temperature=294.033 | | Etotal =-10591.843 grad(E)=28.503 E(BOND)=1612.523 E(ANGL)=1168.451 | | E(DIHE)=623.662 E(IMPR)=138.596 E(VDW )=751.928 E(ELEC)=-15981.009 | | E(HARM)=1070.212 E(CDIH)=6.277 E(NCS )=0.000 E(NOE )=17.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=556.252 E(kin)=213.009 temperature=14.632 | | Etotal =414.045 grad(E)=1.231 E(BOND)=105.319 E(ANGL)=80.171 | | E(DIHE)=10.098 E(IMPR)=7.496 E(VDW )=56.374 E(ELEC)=124.179 | | E(HARM)=215.453 E(CDIH)=1.932 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53330 -1.77918 -21.60714 velocity [A/ps] : 0.02511 0.00095 -0.03832 ang. mom. [amu A/ps] : 22346.46775 -78848.98418 119540.73930 kin. ener. [Kcal/mol] : 0.61283 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: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1918 atoms have been selected out of 4884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53330 -1.77918 -21.60714 velocity [A/ps] : 0.05813 -0.01417 0.02742 ang. mom. [amu A/ps] : 56642.80771 276546.88171 37996.77558 kin. ener. [Kcal/mol] : 1.26408 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53330 -1.77918 -21.60714 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)=-5973.698 E(kin)=5750.913 temperature=395.030 | | Etotal =-11724.611 grad(E)=27.389 E(BOND)=1572.302 E(ANGL)=1105.163 | | E(DIHE)=647.956 E(IMPR)=140.675 E(VDW )=788.957 E(ELEC)=-16002.227 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=16.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3042.942 E(kin)=5674.130 temperature=389.756 | | Etotal =-8717.073 grad(E)=34.184 E(BOND)=2232.594 E(ANGL)=1543.307 | | E(DIHE)=645.473 E(IMPR)=171.831 E(VDW )=615.333 E(ELEC)=-15541.491 | | E(HARM)=1594.744 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=16.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4277.934 E(kin)=5343.181 temperature=367.023 | | Etotal =-9621.115 grad(E)=32.205 E(BOND)=1990.588 E(ANGL)=1407.437 | | E(DIHE)=645.496 E(IMPR)=150.761 E(VDW )=726.085 E(ELEC)=-15803.604 | | E(HARM)=1236.735 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=18.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=981.353 E(kin)=232.849 temperature=15.994 | | Etotal =864.365 grad(E)=1.612 E(BOND)=146.744 E(ANGL)=120.506 | | E(DIHE)=2.696 E(IMPR)=8.828 E(VDW )=87.814 E(ELEC)=193.998 | | E(HARM)=540.408 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=4.147 | | 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 481242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3166.801 E(kin)=5801.774 temperature=398.524 | | Etotal =-8968.575 grad(E)=34.279 E(BOND)=2156.536 E(ANGL)=1610.820 | | E(DIHE)=631.763 E(IMPR)=160.396 E(VDW )=802.192 E(ELEC)=-15753.536 | | E(HARM)=1402.440 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=14.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3081.686 E(kin)=5848.403 temperature=401.727 | | Etotal =-8930.089 grad(E)=33.904 E(BOND)=2173.806 E(ANGL)=1538.801 | | E(DIHE)=637.430 E(IMPR)=158.732 E(VDW )=719.436 E(ELEC)=-15622.972 | | E(HARM)=1440.176 E(CDIH)=7.074 E(NCS )=0.000 E(NOE )=17.430 | | 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)=52.826 E(kin)=72.407 temperature=4.974 | | Etotal =91.202 grad(E)=0.576 E(BOND)=72.693 E(ANGL)=50.382 | | E(DIHE)=5.892 E(IMPR)=7.391 E(VDW )=52.982 E(ELEC)=72.634 | | E(HARM)=46.093 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=1.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3679.810 E(kin)=5595.792 temperature=384.375 | | Etotal =-9275.602 grad(E)=33.054 E(BOND)=2082.197 E(ANGL)=1473.119 | | E(DIHE)=641.463 E(IMPR)=154.747 E(VDW )=722.760 E(ELEC)=-15713.288 | | E(HARM)=1338.456 E(CDIH)=6.816 E(NCS )=0.000 E(NOE )=18.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=916.883 E(kin)=305.848 temperature=21.009 | | Etotal =705.054 grad(E)=1.479 E(BOND)=147.652 E(ANGL)=113.332 | | E(DIHE)=6.104 E(IMPR)=9.064 E(VDW )=72.596 E(ELEC)=172.083 | | E(HARM)=396.774 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=3.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3180.844 E(kin)=5763.148 temperature=395.871 | | Etotal =-8943.991 grad(E)=34.006 E(BOND)=2168.661 E(ANGL)=1571.801 | | E(DIHE)=631.572 E(IMPR)=157.266 E(VDW )=728.569 E(ELEC)=-15615.882 | | E(HARM)=1382.569 E(CDIH)=6.726 E(NCS )=0.000 E(NOE )=24.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3191.231 E(kin)=5823.566 temperature=400.021 | | Etotal =-9014.797 grad(E)=33.744 E(BOND)=2146.622 E(ANGL)=1537.523 | | E(DIHE)=630.558 E(IMPR)=155.081 E(VDW )=748.418 E(ELEC)=-15647.217 | | E(HARM)=1387.271 E(CDIH)=6.929 E(NCS )=0.000 E(NOE )=20.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.576 E(kin)=66.068 temperature=4.538 | | Etotal =67.155 grad(E)=0.509 E(BOND)=52.930 E(ANGL)=46.457 | | E(DIHE)=2.007 E(IMPR)=4.853 E(VDW )=36.603 E(ELEC)=54.574 | | E(HARM)=11.742 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=2.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3516.950 E(kin)=5671.717 temperature=389.590 | | Etotal =-9188.667 grad(E)=33.284 E(BOND)=2103.672 E(ANGL)=1494.587 | | E(DIHE)=637.828 E(IMPR)=154.858 E(VDW )=731.313 E(ELEC)=-15691.264 | | E(HARM)=1354.727 E(CDIH)=6.854 E(NCS )=0.000 E(NOE )=18.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=783.359 E(kin)=274.492 temperature=18.855 | | Etotal =589.932 grad(E)=1.285 E(BOND)=128.025 E(ANGL)=101.014 | | E(DIHE)=7.253 E(IMPR)=7.915 E(VDW )=64.081 E(ELEC)=147.325 | | E(HARM)=324.852 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=3.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3192.306 E(kin)=6011.510 temperature=412.931 | | Etotal =-9203.815 grad(E)=32.510 E(BOND)=2063.323 E(ANGL)=1442.947 | | E(DIHE)=639.627 E(IMPR)=158.602 E(VDW )=808.103 E(ELEC)=-15743.032 | | E(HARM)=1399.693 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=20.971 | | 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)=-3145.630 E(kin)=5829.969 temperature=400.461 | | Etotal =-8975.599 grad(E)=33.721 E(BOND)=2150.191 E(ANGL)=1549.775 | | E(DIHE)=636.711 E(IMPR)=155.275 E(VDW )=751.595 E(ELEC)=-15703.041 | | E(HARM)=1453.517 E(CDIH)=8.025 E(NCS )=0.000 E(NOE )=22.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.221 E(kin)=71.859 temperature=4.936 | | Etotal =75.946 grad(E)=0.552 E(BOND)=66.938 E(ANGL)=52.276 | | E(DIHE)=4.016 E(IMPR)=7.043 E(VDW )=25.470 E(ELEC)=45.637 | | E(HARM)=33.776 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=4.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3424.120 E(kin)=5711.280 temperature=392.308 | | Etotal =-9135.400 grad(E)=33.393 E(BOND)=2115.302 E(ANGL)=1508.384 | | E(DIHE)=637.549 E(IMPR)=154.962 E(VDW )=736.383 E(ELEC)=-15694.209 | | E(HARM)=1379.425 E(CDIH)=7.147 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=697.275 E(kin)=249.992 temperature=17.172 | | Etotal =520.547 grad(E)=1.162 E(BOND)=117.553 E(ANGL)=94.378 | | E(DIHE)=6.612 E(IMPR)=7.709 E(VDW )=57.612 E(ELEC)=129.712 | | E(HARM)=285.064 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=3.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53115 -1.78177 -21.60479 velocity [A/ps] : 0.03747 0.04517 -0.03654 ang. mom. [amu A/ps] : -8944.99114 274003.24426 168290.57184 kin. ener. [Kcal/mol] : 1.39464 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: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1918 atoms have been selected out of 4884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53115 -1.78177 -21.60479 velocity [A/ps] : -0.00456 -0.01705 0.01988 ang. mom. [amu A/ps] : 108403.41906 -14775.82632 -13605.52195 kin. ener. [Kcal/mol] : 0.20631 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53115 -1.78177 -21.60479 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)=-3335.418 E(kin)=7268.091 temperature=499.245 | | Etotal =-10603.508 grad(E)=31.976 E(BOND)=2063.323 E(ANGL)=1442.947 | | E(DIHE)=639.627 E(IMPR)=158.602 E(VDW )=808.103 E(ELEC)=-15743.032 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=20.971 | | 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 480630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-38.054 E(kin)=7050.794 temperature=484.319 | | Etotal =-7088.848 grad(E)=38.090 E(BOND)=2796.066 E(ANGL)=1861.531 | | E(DIHE)=637.770 E(IMPR)=172.023 E(VDW )=614.520 E(ELEC)=-15175.534 | | E(HARM)=1970.817 E(CDIH)=13.138 E(NCS )=0.000 E(NOE )=20.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1521.489 E(kin)=6733.784 temperature=462.544 | | Etotal =-8255.273 grad(E)=36.154 E(BOND)=2444.577 E(ANGL)=1731.532 | | E(DIHE)=639.170 E(IMPR)=155.111 E(VDW )=726.312 E(ELEC)=-15435.417 | | E(HARM)=1451.817 E(CDIH)=9.428 E(NCS )=0.000 E(NOE )=22.196 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1108.480 E(kin)=246.162 temperature=16.909 | | Etotal =1024.720 grad(E)=1.611 E(BOND)=177.793 E(ANGL)=142.724 | | E(DIHE)=3.845 E(IMPR)=12.987 E(VDW )=94.374 E(ELEC)=212.877 | | E(HARM)=654.715 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=1.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-66.004 E(kin)=7241.543 temperature=497.422 | | Etotal =-7307.547 grad(E)=38.666 E(BOND)=2676.954 E(ANGL)=2001.495 | | E(DIHE)=628.471 E(IMPR)=174.316 E(VDW )=849.520 E(ELEC)=-15472.580 | | E(HARM)=1796.613 E(CDIH)=12.683 E(NCS )=0.000 E(NOE )=24.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29.318 E(kin)=7290.325 temperature=500.772 | | Etotal =-7319.643 grad(E)=38.130 E(BOND)=2667.887 E(ANGL)=1899.548 | | E(DIHE)=633.695 E(IMPR)=174.661 E(VDW )=677.159 E(ELEC)=-15156.260 | | E(HARM)=1750.054 E(CDIH)=11.252 E(NCS )=0.000 E(NOE )=22.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.862 E(kin)=84.218 temperature=5.785 | | Etotal =97.056 grad(E)=0.477 E(BOND)=90.182 E(ANGL)=58.715 | | E(DIHE)=6.719 E(IMPR)=6.122 E(VDW )=80.014 E(ELEC)=153.414 | | E(HARM)=71.524 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=4.515 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-775.403 E(kin)=7012.054 temperature=481.658 | | Etotal =-7787.458 grad(E)=37.142 E(BOND)=2556.232 E(ANGL)=1815.540 | | E(DIHE)=636.432 E(IMPR)=164.886 E(VDW )=701.736 E(ELEC)=-15295.838 | | E(HARM)=1600.936 E(CDIH)=10.340 E(NCS )=0.000 E(NOE )=22.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1082.878 E(kin)=333.584 temperature=22.914 | | Etotal =865.209 grad(E)=1.545 E(BOND)=179.829 E(ANGL)=137.718 | | E(DIHE)=6.120 E(IMPR)=14.093 E(VDW )=90.875 E(ELEC)=232.182 | | E(HARM)=488.999 E(CDIH)=3.664 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 | ------------------------------------------------------------------------------- NBONDS: found 481392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-166.386 E(kin)=7182.045 temperature=493.335 | | Etotal =-7348.431 grad(E)=37.982 E(BOND)=2602.630 E(ANGL)=1887.616 | | E(DIHE)=648.293 E(IMPR)=175.936 E(VDW )=701.891 E(ELEC)=-15137.334 | | E(HARM)=1740.526 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=27.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-157.654 E(kin)=7293.216 temperature=500.971 | | Etotal =-7450.871 grad(E)=37.915 E(BOND)=2625.157 E(ANGL)=1881.822 | | E(DIHE)=635.675 E(IMPR)=166.469 E(VDW )=768.442 E(ELEC)=-15270.679 | | E(HARM)=1710.376 E(CDIH)=8.610 E(NCS )=0.000 E(NOE )=23.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.757 E(kin)=81.220 temperature=5.579 | | Etotal =86.388 grad(E)=0.523 E(BOND)=75.795 E(ANGL)=54.497 | | E(DIHE)=6.993 E(IMPR)=7.067 E(VDW )=79.479 E(ELEC)=108.453 | | E(HARM)=57.370 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=4.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-569.487 E(kin)=7105.775 temperature=488.096 | | Etotal =-7675.262 grad(E)=37.399 E(BOND)=2579.207 E(ANGL)=1837.634 | | E(DIHE)=636.180 E(IMPR)=165.414 E(VDW )=723.971 E(ELEC)=-15287.452 | | E(HARM)=1637.416 E(CDIH)=9.763 E(NCS )=0.000 E(NOE )=22.605 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=931.405 E(kin)=306.515 temperature=21.055 | | Etotal =725.756 grad(E)=1.347 E(BOND)=156.620 E(ANGL)=120.873 | | E(DIHE)=6.434 E(IMPR)=12.232 E(VDW )=92.736 E(ELEC)=200.001 | | E(HARM)=403.945 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=3.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-244.942 E(kin)=7427.397 temperature=510.188 | | Etotal =-7672.339 grad(E)=37.027 E(BOND)=2594.080 E(ANGL)=1787.673 | | E(DIHE)=642.759 E(IMPR)=166.020 E(VDW )=705.704 E(ELEC)=-15252.890 | | E(HARM)=1643.964 E(CDIH)=18.076 E(NCS )=0.000 E(NOE )=22.273 | | 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)=-184.279 E(kin)=7298.184 temperature=501.312 | | Etotal =-7482.463 grad(E)=37.791 E(BOND)=2630.951 E(ANGL)=1875.312 | | E(DIHE)=643.951 E(IMPR)=171.127 E(VDW )=700.261 E(ELEC)=-15254.344 | | E(HARM)=1715.557 E(CDIH)=9.829 E(NCS )=0.000 E(NOE )=24.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.022 E(kin)=72.087 temperature=4.952 | | Etotal =86.460 grad(E)=0.534 E(BOND)=85.546 E(ANGL)=50.297 | | E(DIHE)=2.499 E(IMPR)=4.079 E(VDW )=13.455 E(ELEC)=80.572 | | E(HARM)=23.726 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=6.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-473.185 E(kin)=7153.877 temperature=491.400 | | Etotal =-7627.062 grad(E)=37.497 E(BOND)=2592.143 E(ANGL)=1847.054 | | E(DIHE)=638.123 E(IMPR)=166.842 E(VDW )=718.044 E(ELEC)=-15279.175 | | E(HARM)=1656.951 E(CDIH)=9.780 E(NCS )=0.000 E(NOE )=23.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=823.967 E(kin)=280.543 temperature=19.270 | | Etotal =635.515 grad(E)=1.209 E(BOND)=143.975 E(ANGL)=108.887 | | E(DIHE)=6.628 E(IMPR)=11.067 E(VDW )=81.245 E(ELEC)=178.406 | | E(HARM)=351.660 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=4.689 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 velocity [A/ps] : -0.04363 -0.06356 0.02874 ang. mom. [amu A/ps] :-258076.77864-117130.03629 -48615.89407 kin. ener. [Kcal/mol] : 1.97571 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: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4884 SELRPN: 0 atoms have been selected out of 4884 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 velocity [A/ps] : -0.07805 -0.02402 0.03764 ang. mom. [amu A/ps] :-105779.89742-199586.52609-144132.52542 kin. ener. [Kcal/mol] : 2.35955 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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 12604 exclusions, 4287 interactions(1-4) and 8317 GB exclusions NBONDS: found 480882 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)=-815.760 E(kin)=7215.025 temperature=495.600 | | Etotal =-8030.785 grad(E)=36.616 E(BOND)=2594.080 E(ANGL)=1787.673 | | E(DIHE)=1928.278 E(IMPR)=166.020 E(VDW )=705.704 E(ELEC)=-15252.890 | | E(HARM)=0.000 E(CDIH)=18.076 E(NCS )=0.000 E(NOE )=22.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-554.811 E(kin)=7347.583 temperature=504.705 | | Etotal =-7902.395 grad(E)=37.175 E(BOND)=2566.715 E(ANGL)=1981.753 | | E(DIHE)=1600.505 E(IMPR)=188.145 E(VDW )=562.333 E(ELEC)=-14841.413 | | E(HARM)=0.000 E(CDIH)=6.983 E(NCS )=0.000 E(NOE )=32.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-617.312 E(kin)=7251.105 temperature=498.078 | | Etotal =-7868.416 grad(E)=36.792 E(BOND)=2512.881 E(ANGL)=1953.702 | | E(DIHE)=1728.555 E(IMPR)=174.538 E(VDW )=737.733 E(ELEC)=-15021.213 | | E(HARM)=0.000 E(CDIH)=14.385 E(NCS )=0.000 E(NOE )=31.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.702 E(kin)=89.967 temperature=6.180 | | Etotal =134.024 grad(E)=0.368 E(BOND)=54.151 E(ANGL)=81.863 | | E(DIHE)=93.508 E(IMPR)=6.719 E(VDW )=67.481 E(ELEC)=146.697 | | E(HARM)=0.000 E(CDIH)=3.687 E(NCS )=0.000 E(NOE )=5.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-922.326 E(kin)=7257.054 temperature=498.487 | | Etotal =-8179.379 grad(E)=36.383 E(BOND)=2441.677 E(ANGL)=2056.112 | | E(DIHE)=1593.820 E(IMPR)=202.517 E(VDW )=348.084 E(ELEC)=-14860.451 | | E(HARM)=0.000 E(CDIH)=11.556 E(NCS )=0.000 E(NOE )=27.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-761.142 E(kin)=7321.166 temperature=502.891 | | Etotal =-8082.307 grad(E)=36.542 E(BOND)=2463.854 E(ANGL)=2014.704 | | E(DIHE)=1602.640 E(IMPR)=182.617 E(VDW )=430.163 E(ELEC)=-14825.069 | | E(HARM)=0.000 E(CDIH)=12.823 E(NCS )=0.000 E(NOE )=35.961 | | 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)=93.707 E(kin)=63.566 temperature=4.366 | | Etotal =102.862 grad(E)=0.349 E(BOND)=52.156 E(ANGL)=39.040 | | E(DIHE)=10.705 E(IMPR)=8.430 E(VDW )=65.079 E(ELEC)=30.090 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=4.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-689.227 E(kin)=7286.135 temperature=500.485 | | Etotal =-7975.362 grad(E)=36.667 E(BOND)=2488.368 E(ANGL)=1984.203 | | E(DIHE)=1665.597 E(IMPR)=178.578 E(VDW )=583.948 E(ELEC)=-14923.141 | | E(HARM)=0.000 E(CDIH)=13.604 E(NCS )=0.000 E(NOE )=33.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.623 E(kin)=85.408 temperature=5.867 | | Etotal =160.340 grad(E)=0.380 E(BOND)=58.542 E(ANGL)=71.015 | | E(DIHE)=91.612 E(IMPR)=8.627 E(VDW )=167.464 E(ELEC)=144.329 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=5.555 | | 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 488030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-932.257 E(kin)=7366.117 temperature=505.979 | | Etotal =-8298.375 grad(E)=36.037 E(BOND)=2355.426 E(ANGL)=2069.377 | | E(DIHE)=1576.241 E(IMPR)=203.829 E(VDW )=584.042 E(ELEC)=-15139.375 | | E(HARM)=0.000 E(CDIH)=17.151 E(NCS )=0.000 E(NOE )=34.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-921.400 E(kin)=7282.692 temperature=500.248 | | Etotal =-8204.093 grad(E)=36.325 E(BOND)=2434.656 E(ANGL)=2024.906 | | E(DIHE)=1603.704 E(IMPR)=193.795 E(VDW )=524.832 E(ELEC)=-15033.005 | | E(HARM)=0.000 E(CDIH)=15.600 E(NCS )=0.000 E(NOE )=31.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.638 E(kin)=53.727 temperature=3.691 | | Etotal =55.563 grad(E)=0.260 E(BOND)=48.161 E(ANGL)=41.579 | | E(DIHE)=9.798 E(IMPR)=8.684 E(VDW )=74.941 E(ELEC)=106.692 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=5.328 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-766.618 E(kin)=7284.988 temperature=500.406 | | Etotal =-8051.605 grad(E)=36.553 E(BOND)=2470.464 E(ANGL)=1997.771 | | E(DIHE)=1644.966 E(IMPR)=183.650 E(VDW )=564.243 E(ELEC)=-14959.762 | | E(HARM)=0.000 E(CDIH)=14.269 E(NCS )=0.000 E(NOE )=32.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.567 E(kin)=76.340 temperature=5.244 | | Etotal =172.611 grad(E)=0.380 E(BOND)=60.820 E(ANGL)=65.624 | | E(DIHE)=80.489 E(IMPR)=11.234 E(VDW )=146.098 E(ELEC)=142.702 | | E(HARM)=0.000 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=5.566 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 494246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1161.649 E(kin)=7320.139 temperature=502.820 | | Etotal =-8481.788 grad(E)=35.982 E(BOND)=2439.811 E(ANGL)=2039.906 | | E(DIHE)=1526.183 E(IMPR)=210.340 E(VDW )=521.128 E(ELEC)=-15268.210 | | E(HARM)=0.000 E(CDIH)=12.207 E(NCS )=0.000 E(NOE )=36.846 | | 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)=-1057.346 E(kin)=7307.042 temperature=501.921 | | Etotal =-8364.387 grad(E)=36.066 E(BOND)=2411.695 E(ANGL)=2068.495 | | E(DIHE)=1536.338 E(IMPR)=216.228 E(VDW )=538.152 E(ELEC)=-15182.153 | | E(HARM)=0.000 E(CDIH)=17.399 E(NCS )=0.000 E(NOE )=29.458 | | 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)=57.516 E(kin)=55.230 temperature=3.794 | | Etotal =74.791 grad(E)=0.191 E(BOND)=43.734 E(ANGL)=40.143 | | E(DIHE)=18.594 E(IMPR)=5.554 E(VDW )=17.995 E(ELEC)=43.477 | | E(HARM)=0.000 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=3.847 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-839.300 E(kin)=7290.501 temperature=500.784 | | Etotal =-8129.801 grad(E)=36.431 E(BOND)=2455.772 E(ANGL)=2015.452 | | E(DIHE)=1617.809 E(IMPR)=191.795 E(VDW )=557.720 E(ELEC)=-15015.360 | | E(HARM)=0.000 E(CDIH)=15.052 E(NCS )=0.000 E(NOE )=31.960 | | 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 200 steps ----------------------- | E(kin)+E(total)=185.993 E(kin)=72.282 temperature=4.965 | | Etotal =205.153 grad(E)=0.403 E(BOND)=62.450 E(ANGL)=67.607 | | E(DIHE)=84.604 E(IMPR)=17.360 E(VDW )=127.347 E(ELEC)=158.173 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=5.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1360.045 E(kin)=7280.060 temperature=500.067 | | Etotal =-8640.105 grad(E)=35.655 E(BOND)=2356.284 E(ANGL)=2071.361 | | E(DIHE)=1542.528 E(IMPR)=199.152 E(VDW )=565.830 E(ELEC)=-15424.753 | | E(HARM)=0.000 E(CDIH)=18.120 E(NCS )=0.000 E(NOE )=31.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1246.441 E(kin)=7302.236 temperature=501.591 | | Etotal =-8548.678 grad(E)=35.833 E(BOND)=2387.532 E(ANGL)=2029.244 | | E(DIHE)=1543.201 E(IMPR)=212.140 E(VDW )=530.649 E(ELEC)=-15295.675 | | E(HARM)=0.000 E(CDIH)=14.525 E(NCS )=0.000 E(NOE )=29.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.397 E(kin)=43.160 temperature=2.965 | | Etotal =82.333 grad(E)=0.224 E(BOND)=43.489 E(ANGL)=26.642 | | E(DIHE)=4.227 E(IMPR)=7.018 E(VDW )=20.801 E(ELEC)=73.716 | | E(HARM)=0.000 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=3.827 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-920.728 E(kin)=7292.848 temperature=500.946 | | Etotal =-8213.576 grad(E)=36.311 E(BOND)=2442.124 E(ANGL)=2018.210 | | E(DIHE)=1602.888 E(IMPR)=195.864 E(VDW )=552.306 E(ELEC)=-15071.423 | | E(HARM)=0.000 E(CDIH)=14.946 E(NCS )=0.000 E(NOE )=31.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=234.688 E(kin)=67.634 temperature=4.646 | | Etotal =251.196 grad(E)=0.444 E(BOND)=65.141 E(ANGL)=61.878 | | E(DIHE)=81.366 E(IMPR)=17.809 E(VDW )=114.793 E(ELEC)=183.505 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=5.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1490.430 E(kin)=7256.198 temperature=498.428 | | Etotal =-8746.628 grad(E)=35.708 E(BOND)=2395.745 E(ANGL)=2037.223 | | E(DIHE)=1528.524 E(IMPR)=214.306 E(VDW )=590.700 E(ELEC)=-15563.721 | | E(HARM)=0.000 E(CDIH)=11.389 E(NCS )=0.000 E(NOE )=39.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1430.280 E(kin)=7294.957 temperature=501.091 | | Etotal =-8725.237 grad(E)=35.622 E(BOND)=2363.907 E(ANGL)=2025.497 | | E(DIHE)=1538.586 E(IMPR)=214.151 E(VDW )=556.222 E(ELEC)=-15468.392 | | E(HARM)=0.000 E(CDIH)=14.012 E(NCS )=0.000 E(NOE )=30.781 | | 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)=30.322 E(kin)=34.745 temperature=2.387 | | Etotal =42.282 grad(E)=0.211 E(BOND)=30.853 E(ANGL)=29.987 | | E(DIHE)=6.931 E(IMPR)=6.584 E(VDW )=45.486 E(ELEC)=73.226 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=5.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1005.653 E(kin)=7293.200 temperature=500.970 | | Etotal =-8298.853 grad(E)=36.196 E(BOND)=2429.088 E(ANGL)=2019.425 | | E(DIHE)=1592.171 E(IMPR)=198.912 E(VDW )=552.958 E(ELEC)=-15137.585 | | E(HARM)=0.000 E(CDIH)=14.791 E(NCS )=0.000 E(NOE )=31.388 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=286.555 E(kin)=63.354 temperature=4.352 | | Etotal =298.733 grad(E)=0.487 E(BOND)=67.413 E(ANGL)=57.862 | | E(DIHE)=78.098 E(IMPR)=17.832 E(VDW )=106.434 E(ELEC)=225.482 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=5.256 | | 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 515351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1433.336 E(kin)=7330.464 temperature=503.530 | | Etotal =-8763.800 grad(E)=35.825 E(BOND)=2355.691 E(ANGL)=2010.371 | | E(DIHE)=1533.292 E(IMPR)=211.716 E(VDW )=480.931 E(ELEC)=-15422.322 | | E(HARM)=0.000 E(CDIH)=29.295 E(NCS )=0.000 E(NOE )=37.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1435.800 E(kin)=7274.471 temperature=499.683 | | Etotal =-8710.271 grad(E)=35.577 E(BOND)=2351.003 E(ANGL)=2016.135 | | E(DIHE)=1540.471 E(IMPR)=208.854 E(VDW )=485.780 E(ELEC)=-15371.667 | | E(HARM)=0.000 E(CDIH)=15.155 E(NCS )=0.000 E(NOE )=43.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.151 E(kin)=41.036 temperature=2.819 | | Etotal =47.547 grad(E)=0.314 E(BOND)=40.335 E(ANGL)=30.642 | | E(DIHE)=9.772 E(IMPR)=4.848 E(VDW )=44.638 E(ELEC)=70.523 | | E(HARM)=0.000 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=4.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1067.103 E(kin)=7290.524 temperature=500.786 | | Etotal =-8357.627 grad(E)=36.108 E(BOND)=2417.933 E(ANGL)=2018.955 | | E(DIHE)=1584.785 E(IMPR)=200.332 E(VDW )=543.362 E(ELEC)=-15171.025 | | E(HARM)=0.000 E(CDIH)=14.843 E(NCS )=0.000 E(NOE )=33.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=305.251 E(kin)=61.024 temperature=4.192 | | Etotal =312.317 grad(E)=0.514 E(BOND)=69.816 E(ANGL)=54.819 | | E(DIHE)=74.625 E(IMPR)=16.971 E(VDW )=102.699 E(ELEC)=225.830 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=6.764 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 522972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1518.749 E(kin)=7318.489 temperature=502.707 | | Etotal =-8837.238 grad(E)=35.375 E(BOND)=2382.055 E(ANGL)=1918.727 | | E(DIHE)=1532.813 E(IMPR)=222.995 E(VDW )=551.330 E(ELEC)=-15494.607 | | E(HARM)=0.000 E(CDIH)=14.199 E(NCS )=0.000 E(NOE )=35.250 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1494.104 E(kin)=7288.362 temperature=500.638 | | Etotal =-8782.466 grad(E)=35.522 E(BOND)=2349.284 E(ANGL)=2031.431 | | E(DIHE)=1524.008 E(IMPR)=222.954 E(VDW )=501.386 E(ELEC)=-15460.668 | | E(HARM)=0.000 E(CDIH)=16.982 E(NCS )=0.000 E(NOE )=32.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.029 E(kin)=52.787 temperature=3.626 | | Etotal =60.517 grad(E)=0.273 E(BOND)=36.611 E(ANGL)=41.047 | | E(DIHE)=12.121 E(IMPR)=6.933 E(VDW )=25.208 E(ELEC)=25.765 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=4.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1120.478 E(kin)=7290.254 temperature=500.767 | | Etotal =-8410.732 grad(E)=36.035 E(BOND)=2409.352 E(ANGL)=2020.514 | | E(DIHE)=1577.188 E(IMPR)=203.160 E(VDW )=538.115 E(ELEC)=-15207.230 | | E(HARM)=0.000 E(CDIH)=15.110 E(NCS )=0.000 E(NOE )=33.060 | | 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 400 steps ----------------------- | E(kin)+E(total)=318.832 E(kin)=60.060 temperature=4.126 | | Etotal =324.881 grad(E)=0.528 E(BOND)=70.342 E(ANGL)=53.452 | | E(DIHE)=72.768 E(IMPR)=17.720 E(VDW )=97.473 E(ELEC)=232.127 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=6.565 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 529728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1578.769 E(kin)=7363.877 temperature=505.825 | | Etotal =-8942.646 grad(E)=34.614 E(BOND)=2267.375 E(ANGL)=2017.225 | | E(DIHE)=1528.101 E(IMPR)=251.897 E(VDW )=472.242 E(ELEC)=-15524.297 | | E(HARM)=0.000 E(CDIH)=18.308 E(NCS )=0.000 E(NOE )=26.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1520.235 E(kin)=7286.206 temperature=500.489 | | Etotal =-8806.441 grad(E)=35.494 E(BOND)=2350.462 E(ANGL)=2038.465 | | E(DIHE)=1542.285 E(IMPR)=226.942 E(VDW )=542.631 E(ELEC)=-15556.800 | | E(HARM)=0.000 E(CDIH)=17.563 E(NCS )=0.000 E(NOE )=32.012 | | 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)=22.112 E(kin)=54.397 temperature=3.737 | | Etotal =63.765 grad(E)=0.493 E(BOND)=48.383 E(ANGL)=34.640 | | E(DIHE)=14.799 E(IMPR)=14.204 E(VDW )=39.262 E(ELEC)=31.207 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=2.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1164.895 E(kin)=7289.804 temperature=500.737 | | Etotal =-8454.700 grad(E)=35.975 E(BOND)=2402.808 E(ANGL)=2022.509 | | E(DIHE)=1573.310 E(IMPR)=205.802 E(VDW )=538.616 E(ELEC)=-15246.071 | | E(HARM)=0.000 E(CDIH)=15.383 E(NCS )=0.000 E(NOE )=32.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=325.878 E(kin)=59.471 temperature=4.085 | | Etotal =331.266 grad(E)=0.551 E(BOND)=70.717 E(ANGL)=52.008 | | E(DIHE)=69.652 E(IMPR)=18.905 E(VDW )=92.836 E(ELEC)=245.098 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=6.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1652.276 E(kin)=7298.260 temperature=501.317 | | Etotal =-8950.536 grad(E)=34.851 E(BOND)=2270.823 E(ANGL)=2030.939 | | E(DIHE)=1514.084 E(IMPR)=226.192 E(VDW )=450.922 E(ELEC)=-15490.137 | | E(HARM)=0.000 E(CDIH)=19.196 E(NCS )=0.000 E(NOE )=27.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1614.035 E(kin)=7286.741 temperature=500.526 | | Etotal =-8900.777 grad(E)=35.388 E(BOND)=2327.320 E(ANGL)=2072.084 | | E(DIHE)=1514.480 E(IMPR)=238.648 E(VDW )=434.985 E(ELEC)=-15532.751 | | E(HARM)=0.000 E(CDIH)=19.201 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 50 steps ----------------------- | E(kin)+E(total)=21.287 E(kin)=41.685 temperature=2.863 | | Etotal =47.515 grad(E)=0.373 E(BOND)=37.605 E(ANGL)=38.675 | | E(DIHE)=10.007 E(IMPR)=6.227 E(VDW )=21.238 E(ELEC)=32.284 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=3.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1209.809 E(kin)=7289.498 temperature=500.716 | | Etotal =-8499.307 grad(E)=35.916 E(BOND)=2395.259 E(ANGL)=2027.466 | | E(DIHE)=1567.427 E(IMPR)=209.087 E(VDW )=528.253 E(ELEC)=-15274.739 | | E(HARM)=0.000 E(CDIH)=15.764 E(NCS )=0.000 E(NOE )=32.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=337.309 E(kin)=57.946 temperature=3.980 | | Etotal =341.903 grad(E)=0.564 E(BOND)=71.799 E(ANGL)=52.964 | | E(DIHE)=68.468 E(IMPR)=20.558 E(VDW )=93.639 E(ELEC)=248.127 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=6.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1704.038 E(kin)=7310.414 temperature=502.152 | | Etotal =-9014.451 grad(E)=35.262 E(BOND)=2293.598 E(ANGL)=2112.133 | | E(DIHE)=1495.523 E(IMPR)=229.374 E(VDW )=490.020 E(ELEC)=-15700.177 | | E(HARM)=0.000 E(CDIH)=19.658 E(NCS )=0.000 E(NOE )=45.420 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1656.974 E(kin)=7286.773 temperature=500.528 | | Etotal =-8943.747 grad(E)=35.361 E(BOND)=2324.058 E(ANGL)=2075.541 | | E(DIHE)=1507.274 E(IMPR)=227.141 E(VDW )=483.640 E(ELEC)=-15613.988 | | E(HARM)=0.000 E(CDIH)=16.825 E(NCS )=0.000 E(NOE )=35.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.390 E(kin)=49.851 temperature=3.424 | | Etotal =58.582 grad(E)=0.393 E(BOND)=32.755 E(ANGL)=39.516 | | E(DIHE)=10.459 E(IMPR)=7.941 E(VDW )=33.040 E(ELEC)=68.987 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=6.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1250.461 E(kin)=7289.250 temperature=500.699 | | Etotal =-8539.711 grad(E)=35.866 E(BOND)=2388.787 E(ANGL)=2031.837 | | E(DIHE)=1561.958 E(IMPR)=210.728 E(VDW )=524.198 E(ELEC)=-15305.580 | | E(HARM)=0.000 E(CDIH)=15.861 E(NCS )=0.000 E(NOE )=32.501 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=346.450 E(kin)=57.263 temperature=3.933 | | Etotal =350.582 grad(E)=0.573 E(BOND)=72.131 E(ANGL)=53.694 | | E(DIHE)=67.607 E(IMPR)=20.418 E(VDW )=90.747 E(ELEC)=256.737 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=6.575 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 551863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1815.166 E(kin)=7252.807 temperature=498.195 | | Etotal =-9067.973 grad(E)=35.197 E(BOND)=2260.915 E(ANGL)=2104.816 | | E(DIHE)=1551.664 E(IMPR)=217.181 E(VDW )=361.342 E(ELEC)=-15599.190 | | E(HARM)=0.000 E(CDIH)=17.038 E(NCS )=0.000 E(NOE )=18.260 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1766.395 E(kin)=7292.026 temperature=500.889 | | Etotal =-9058.420 grad(E)=35.188 E(BOND)=2310.238 E(ANGL)=2070.924 | | E(DIHE)=1526.924 E(IMPR)=226.547 E(VDW )=455.433 E(ELEC)=-15698.266 | | E(HARM)=0.000 E(CDIH)=16.565 E(NCS )=0.000 E(NOE )=33.215 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.660 E(kin)=42.045 temperature=2.888 | | Etotal =57.246 grad(E)=0.310 E(BOND)=31.816 E(ANGL)=35.257 | | E(DIHE)=13.445 E(IMPR)=8.635 E(VDW )=51.593 E(ELEC)=40.911 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=5.807 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1293.455 E(kin)=7289.482 temperature=500.714 | | Etotal =-8582.937 grad(E)=35.809 E(BOND)=2382.241 E(ANGL)=2035.094 | | E(DIHE)=1559.039 E(IMPR)=212.046 E(VDW )=518.467 E(ELEC)=-15338.304 | | E(HARM)=0.000 E(CDIH)=15.920 E(NCS )=0.000 E(NOE )=32.561 | | 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 600 steps ----------------------- | E(kin)+E(total)=361.273 E(kin)=56.158 temperature=3.857 | | Etotal =365.365 grad(E)=0.587 E(BOND)=72.973 E(ANGL)=53.508 | | E(DIHE)=65.564 E(IMPR)=20.186 E(VDW )=90.176 E(ELEC)=268.961 | | E(HARM)=0.000 E(CDIH)=4.528 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 559352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1797.155 E(kin)=7330.020 temperature=503.499 | | Etotal =-9127.175 grad(E)=35.049 E(BOND)=2248.091 E(ANGL)=2080.625 | | E(DIHE)=1502.234 E(IMPR)=237.133 E(VDW )=318.478 E(ELEC)=-15569.584 | | E(HARM)=0.000 E(CDIH)=12.908 E(NCS )=0.000 E(NOE )=42.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1781.579 E(kin)=7278.813 temperature=499.982 | | Etotal =-9060.391 grad(E)=35.102 E(BOND)=2308.330 E(ANGL)=2066.527 | | E(DIHE)=1530.880 E(IMPR)=224.440 E(VDW )=418.808 E(ELEC)=-15657.972 | | E(HARM)=0.000 E(CDIH)=17.800 E(NCS )=0.000 E(NOE )=30.796 | | 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)=22.273 E(kin)=38.138 temperature=2.620 | | Etotal =43.486 grad(E)=0.290 E(BOND)=37.546 E(ANGL)=44.480 | | E(DIHE)=9.215 E(IMPR)=8.093 E(VDW )=57.984 E(ELEC)=54.276 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=7.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1331.003 E(kin)=7288.661 temperature=500.658 | | Etotal =-8619.664 grad(E)=35.755 E(BOND)=2376.555 E(ANGL)=2037.512 | | E(DIHE)=1556.873 E(IMPR)=213.000 E(VDW )=510.801 E(ELEC)=-15362.894 | | E(HARM)=0.000 E(CDIH)=16.064 E(NCS )=0.000 E(NOE )=32.425 | | 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 650 steps ----------------------- | E(kin)+E(total)=370.722 E(kin)=55.055 temperature=3.782 | | Etotal =373.571 grad(E)=0.600 E(BOND)=73.564 E(ANGL)=53.528 | | E(DIHE)=63.488 E(IMPR)=19.801 E(VDW )=92.033 E(ELEC)=272.503 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=6.595 | | 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 564608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1941.702 E(kin)=7252.444 temperature=498.170 | | Etotal =-9194.146 grad(E)=35.435 E(BOND)=2325.857 E(ANGL)=2094.517 | | E(DIHE)=1481.293 E(IMPR)=235.617 E(VDW )=511.103 E(ELEC)=-15889.191 | | E(HARM)=0.000 E(CDIH)=15.584 E(NCS )=0.000 E(NOE )=31.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1865.452 E(kin)=7296.156 temperature=501.173 | | Etotal =-9161.607 grad(E)=35.101 E(BOND)=2304.579 E(ANGL)=2064.290 | | E(DIHE)=1498.966 E(IMPR)=234.344 E(VDW )=389.526 E(ELEC)=-15704.784 | | E(HARM)=0.000 E(CDIH)=14.796 E(NCS )=0.000 E(NOE )=36.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.722 E(kin)=41.827 temperature=2.873 | | Etotal =69.694 grad(E)=0.278 E(BOND)=34.772 E(ANGL)=31.598 | | E(DIHE)=11.235 E(IMPR)=4.143 E(VDW )=60.204 E(ELEC)=116.455 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=6.715 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1369.178 E(kin)=7289.196 temperature=500.695 | | Etotal =-8658.374 grad(E)=35.708 E(BOND)=2371.414 E(ANGL)=2039.425 | | E(DIHE)=1552.736 E(IMPR)=214.524 E(VDW )=502.139 E(ELEC)=-15387.315 | | E(HARM)=0.000 E(CDIH)=15.974 E(NCS )=0.000 E(NOE )=32.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=383.115 E(kin)=54.252 temperature=3.727 | | Etotal =386.541 grad(E)=0.606 E(BOND)=73.859 E(ANGL)=52.720 | | E(DIHE)=63.042 E(IMPR)=19.887 E(VDW )=95.391 E(ELEC)=278.703 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=6.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1878.974 E(kin)=7326.382 temperature=503.249 | | Etotal =-9205.355 grad(E)=35.263 E(BOND)=2304.325 E(ANGL)=2069.111 | | E(DIHE)=1506.393 E(IMPR)=247.001 E(VDW )=441.820 E(ELEC)=-15816.539 | | E(HARM)=0.000 E(CDIH)=15.429 E(NCS )=0.000 E(NOE )=27.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1876.073 E(kin)=7273.295 temperature=499.603 | | Etotal =-9149.367 grad(E)=35.094 E(BOND)=2308.260 E(ANGL)=2065.373 | | E(DIHE)=1503.394 E(IMPR)=241.159 E(VDW )=514.039 E(ELEC)=-15827.355 | | E(HARM)=0.000 E(CDIH)=15.712 E(NCS )=0.000 E(NOE )=30.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.908 E(kin)=50.385 temperature=3.461 | | Etotal =58.740 grad(E)=0.420 E(BOND)=35.351 E(ANGL)=30.990 | | E(DIHE)=13.251 E(IMPR)=7.464 E(VDW )=41.786 E(ELEC)=48.602 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=5.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1402.971 E(kin)=7288.136 temperature=500.622 | | Etotal =-8691.107 grad(E)=35.667 E(BOND)=2367.204 E(ANGL)=2041.154 | | E(DIHE)=1549.447 E(IMPR)=216.300 E(VDW )=502.932 E(ELEC)=-15416.651 | | E(HARM)=0.000 E(CDIH)=15.956 E(NCS )=0.000 E(NOE )=32.550 | | 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)=391.255 E(kin)=54.148 temperature=3.719 | | Etotal =393.298 grad(E)=0.615 E(BOND)=73.641 E(ANGL)=51.962 | | E(DIHE)=62.230 E(IMPR)=20.420 E(VDW )=92.834 E(ELEC)=291.038 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=6.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1938.610 E(kin)=7241.815 temperature=497.440 | | Etotal =-9180.425 grad(E)=34.474 E(BOND)=2287.529 E(ANGL)=2024.268 | | E(DIHE)=1498.435 E(IMPR)=226.858 E(VDW )=400.407 E(ELEC)=-15646.584 | | E(HARM)=0.000 E(CDIH)=13.873 E(NCS )=0.000 E(NOE )=14.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1982.075 E(kin)=7282.555 temperature=500.239 | | Etotal =-9264.630 grad(E)=34.953 E(BOND)=2294.524 E(ANGL)=2047.151 | | E(DIHE)=1501.287 E(IMPR)=234.453 E(VDW )=433.990 E(ELEC)=-15818.580 | | E(HARM)=0.000 E(CDIH)=15.549 E(NCS )=0.000 E(NOE )=26.996 | | 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)=34.809 E(kin)=53.253 temperature=3.658 | | Etotal =57.866 grad(E)=0.401 E(BOND)=35.747 E(ANGL)=33.169 | | E(DIHE)=9.079 E(IMPR)=12.053 E(VDW )=17.155 E(ELEC)=89.863 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=4.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1439.165 E(kin)=7287.787 temperature=500.598 | | Etotal =-8726.952 grad(E)=35.622 E(BOND)=2362.661 E(ANGL)=2041.529 | | E(DIHE)=1546.437 E(IMPR)=217.434 E(VDW )=498.623 E(ELEC)=-15441.771 | | E(HARM)=0.000 E(CDIH)=15.931 E(NCS )=0.000 E(NOE )=32.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=404.028 E(kin)=54.109 temperature=3.717 | | Etotal =405.583 grad(E)=0.628 E(BOND)=73.982 E(ANGL)=51.012 | | E(DIHE)=61.413 E(IMPR)=20.477 E(VDW )=91.522 E(ELEC)=298.964 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=6.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1808.030 E(kin)=7320.109 temperature=502.818 | | Etotal =-9128.139 grad(E)=35.140 E(BOND)=2326.075 E(ANGL)=2010.000 | | E(DIHE)=1513.360 E(IMPR)=220.061 E(VDW )=304.705 E(ELEC)=-15547.004 | | E(HARM)=0.000 E(CDIH)=10.955 E(NCS )=0.000 E(NOE )=33.708 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1836.419 E(kin)=7266.792 temperature=499.156 | | Etotal =-9103.210 grad(E)=35.078 E(BOND)=2300.045 E(ANGL)=2055.170 | | E(DIHE)=1513.016 E(IMPR)=219.660 E(VDW )=367.336 E(ELEC)=-15603.175 | | E(HARM)=0.000 E(CDIH)=17.122 E(NCS )=0.000 E(NOE )=27.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.288 E(kin)=53.294 temperature=3.661 | | Etotal =59.073 grad(E)=0.408 E(BOND)=41.897 E(ANGL)=31.237 | | E(DIHE)=9.269 E(IMPR)=6.054 E(VDW )=21.009 E(ELEC)=36.465 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=8.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1462.533 E(kin)=7286.552 temperature=500.513 | | Etotal =-8749.085 grad(E)=35.590 E(BOND)=2358.978 E(ANGL)=2042.332 | | E(DIHE)=1544.471 E(IMPR)=217.565 E(VDW )=490.900 E(ELEC)=-15451.266 | | E(HARM)=0.000 E(CDIH)=16.001 E(NCS )=0.000 E(NOE )=31.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=403.074 E(kin)=54.287 temperature=3.729 | | Etotal =403.565 grad(E)=0.631 E(BOND)=73.971 E(ANGL)=50.168 | | E(DIHE)=60.138 E(IMPR)=19.927 E(VDW )=94.148 E(ELEC)=292.647 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=6.869 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1893.939 E(kin)=7256.017 temperature=498.416 | | Etotal =-9149.955 grad(E)=35.120 E(BOND)=2331.401 E(ANGL)=2075.754 | | E(DIHE)=1523.076 E(IMPR)=207.014 E(VDW )=384.803 E(ELEC)=-15726.682 | | E(HARM)=0.000 E(CDIH)=24.184 E(NCS )=0.000 E(NOE )=30.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1858.653 E(kin)=7287.247 temperature=500.561 | | Etotal =-9145.900 grad(E)=35.041 E(BOND)=2299.797 E(ANGL)=2049.675 | | E(DIHE)=1507.119 E(IMPR)=220.925 E(VDW )=327.978 E(ELEC)=-15598.440 | | E(HARM)=0.000 E(CDIH)=14.652 E(NCS )=0.000 E(NOE )=32.392 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.365 E(kin)=43.603 temperature=2.995 | | Etotal =46.407 grad(E)=0.188 E(BOND)=40.965 E(ANGL)=30.203 | | E(DIHE)=9.957 E(IMPR)=5.409 E(VDW )=29.988 E(ELEC)=44.782 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=5.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1484.540 E(kin)=7286.591 temperature=500.516 | | Etotal =-8771.130 grad(E)=35.560 E(BOND)=2355.690 E(ANGL)=2042.740 | | E(DIHE)=1542.396 E(IMPR)=217.752 E(VDW )=481.849 E(ELEC)=-15459.442 | | E(HARM)=0.000 E(CDIH)=15.926 E(NCS )=0.000 E(NOE )=31.959 | | 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 900 steps ----------------------- | E(kin)+E(total)=402.141 E(kin)=53.749 temperature=3.692 | | Etotal =402.738 grad(E)=0.627 E(BOND)=73.789 E(ANGL)=49.300 | | E(DIHE)=59.113 E(IMPR)=19.423 E(VDW )=99.066 E(ELEC)=286.587 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=6.810 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1886.202 E(kin)=7274.396 temperature=499.678 | | Etotal =-9160.598 grad(E)=35.478 E(BOND)=2324.697 E(ANGL)=2050.503 | | E(DIHE)=1476.991 E(IMPR)=211.528 E(VDW )=373.741 E(ELEC)=-15644.511 | | E(HARM)=0.000 E(CDIH)=14.276 E(NCS )=0.000 E(NOE )=32.178 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1926.159 E(kin)=7280.039 temperature=500.066 | | Etotal =-9206.197 grad(E)=35.056 E(BOND)=2309.931 E(ANGL)=2058.315 | | E(DIHE)=1498.898 E(IMPR)=222.111 E(VDW )=401.987 E(ELEC)=-15745.188 | | E(HARM)=0.000 E(CDIH)=14.817 E(NCS )=0.000 E(NOE )=32.932 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.129 E(kin)=44.809 temperature=3.078 | | Etotal =49.763 grad(E)=0.356 E(BOND)=38.167 E(ANGL)=40.435 | | E(DIHE)=15.959 E(IMPR)=8.617 E(VDW )=32.450 E(ELEC)=45.350 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=7.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1507.783 E(kin)=7286.246 temperature=500.492 | | Etotal =-8794.029 grad(E)=35.533 E(BOND)=2353.282 E(ANGL)=2043.559 | | E(DIHE)=1540.107 E(IMPR)=217.982 E(VDW )=477.646 E(ELEC)=-15474.481 | | E(HARM)=0.000 E(CDIH)=15.867 E(NCS )=0.000 E(NOE )=32.010 | | 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 950 steps ----------------------- | E(kin)+E(total)=403.684 E(kin)=53.336 temperature=3.664 | | Etotal =404.017 grad(E)=0.626 E(BOND)=73.070 E(ANGL)=48.997 | | E(DIHE)=58.465 E(IMPR)=19.033 E(VDW )=98.341 E(ELEC)=286.337 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=6.841 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1883.289 E(kin)=7251.361 temperature=498.096 | | Etotal =-9134.650 grad(E)=35.659 E(BOND)=2335.500 E(ANGL)=2033.486 | | E(DIHE)=1455.297 E(IMPR)=227.507 E(VDW )=306.946 E(ELEC)=-15552.420 | | E(HARM)=0.000 E(CDIH)=23.319 E(NCS )=0.000 E(NOE )=35.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1891.316 E(kin)=7279.064 temperature=499.999 | | Etotal =-9170.381 grad(E)=35.150 E(BOND)=2298.936 E(ANGL)=1995.309 | | E(DIHE)=1470.001 E(IMPR)=217.626 E(VDW )=339.338 E(ELEC)=-15533.549 | | E(HARM)=0.000 E(CDIH)=14.668 E(NCS )=0.000 E(NOE )=27.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.769 E(kin)=55.132 temperature=3.787 | | Etotal =56.998 grad(E)=0.417 E(BOND)=36.601 E(ANGL)=41.135 | | E(DIHE)=8.068 E(IMPR)=6.300 E(VDW )=31.718 E(ELEC)=49.282 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=5.145 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1526.959 E(kin)=7285.887 temperature=500.468 | | Etotal =-8812.846 grad(E)=35.514 E(BOND)=2350.565 E(ANGL)=2041.147 | | E(DIHE)=1536.601 E(IMPR)=217.964 E(VDW )=470.730 E(ELEC)=-15477.435 | | E(HARM)=0.000 E(CDIH)=15.807 E(NCS )=0.000 E(NOE )=31.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=402.268 E(kin)=53.450 temperature=3.672 | | Etotal =402.441 grad(E)=0.623 E(BOND)=72.661 E(ANGL)=49.758 | | E(DIHE)=59.025 E(IMPR)=18.604 E(VDW )=100.729 E(ELEC)=279.601 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=6.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1880.327 E(kin)=7229.848 temperature=496.618 | | Etotal =-9110.174 grad(E)=35.090 E(BOND)=2247.882 E(ANGL)=2072.053 | | E(DIHE)=1473.283 E(IMPR)=221.658 E(VDW )=251.316 E(ELEC)=-15429.264 | | E(HARM)=0.000 E(CDIH)=21.917 E(NCS )=0.000 E(NOE )=30.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1918.839 E(kin)=7276.284 temperature=499.808 | | Etotal =-9195.123 grad(E)=35.066 E(BOND)=2287.236 E(ANGL)=2011.008 | | E(DIHE)=1464.204 E(IMPR)=217.061 E(VDW )=267.063 E(ELEC)=-15493.062 | | E(HARM)=0.000 E(CDIH)=16.222 E(NCS )=0.000 E(NOE )=35.145 | | 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)=24.138 E(kin)=50.742 temperature=3.485 | | Etotal =56.802 grad(E)=0.372 E(BOND)=42.173 E(ANGL)=36.051 | | E(DIHE)=9.894 E(IMPR)=9.479 E(VDW )=35.844 E(ELEC)=51.532 | | E(HARM)=0.000 E(CDIH)=5.182 E(NCS )=0.000 E(NOE )=6.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1545.620 E(kin)=7285.430 temperature=500.436 | | Etotal =-8831.050 grad(E)=35.493 E(BOND)=2347.549 E(ANGL)=2039.712 | | E(DIHE)=1533.154 E(IMPR)=217.921 E(VDW )=461.032 E(ELEC)=-15478.179 | | E(HARM)=0.000 E(CDIH)=15.827 E(NCS )=0.000 E(NOE )=31.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=401.380 E(kin)=53.364 temperature=3.666 | | Etotal =401.282 grad(E)=0.621 E(BOND)=72.765 E(ANGL)=49.609 | | E(DIHE)=59.669 E(IMPR)=18.274 E(VDW )=107.729 E(ELEC)=273.114 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=6.852 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1910.700 E(kin)=7319.842 temperature=502.800 | | Etotal =-9230.542 grad(E)=35.009 E(BOND)=2303.642 E(ANGL)=2027.798 | | E(DIHE)=1494.728 E(IMPR)=222.907 E(VDW )=277.680 E(ELEC)=-15588.290 | | E(HARM)=0.000 E(CDIH)=13.606 E(NCS )=0.000 E(NOE )=17.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1846.221 E(kin)=7285.964 temperature=500.473 | | Etotal =-9132.186 grad(E)=35.154 E(BOND)=2292.907 E(ANGL)=2051.870 | | E(DIHE)=1472.653 E(IMPR)=232.348 E(VDW )=283.569 E(ELEC)=-15511.854 | | E(HARM)=0.000 E(CDIH)=15.118 E(NCS )=0.000 E(NOE )=31.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.495 E(kin)=47.955 temperature=3.294 | | Etotal =60.826 grad(E)=0.319 E(BOND)=39.078 E(ANGL)=33.386 | | E(DIHE)=8.793 E(IMPR)=11.418 E(VDW )=37.621 E(ELEC)=58.296 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=5.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1559.284 E(kin)=7285.454 temperature=500.438 | | Etotal =-8844.738 grad(E)=35.477 E(BOND)=2345.065 E(ANGL)=2040.264 | | E(DIHE)=1530.404 E(IMPR)=218.576 E(VDW )=452.965 E(ELEC)=-15479.709 | | E(HARM)=0.000 E(CDIH)=15.795 E(NCS )=0.000 E(NOE )=31.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=397.180 E(kin)=53.130 temperature=3.650 | | Etotal =397.254 grad(E)=0.614 E(BOND)=72.478 E(ANGL)=49.054 | | E(DIHE)=59.674 E(IMPR)=18.268 E(VDW )=111.843 E(ELEC)=267.216 | | E(HARM)=0.000 E(CDIH)=4.643 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 580960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1949.250 E(kin)=7302.959 temperature=501.640 | | Etotal =-9252.209 grad(E)=35.092 E(BOND)=2346.430 E(ANGL)=1981.340 | | E(DIHE)=1462.168 E(IMPR)=240.321 E(VDW )=389.297 E(ELEC)=-15716.569 | | E(HARM)=0.000 E(CDIH)=15.250 E(NCS )=0.000 E(NOE )=29.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1969.112 E(kin)=7284.191 temperature=500.351 | | Etotal =-9253.303 grad(E)=34.999 E(BOND)=2290.187 E(ANGL)=2007.941 | | E(DIHE)=1473.706 E(IMPR)=232.253 E(VDW )=350.428 E(ELEC)=-15653.477 | | E(HARM)=0.000 E(CDIH)=15.115 E(NCS )=0.000 E(NOE )=30.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.147 E(kin)=39.953 temperature=2.744 | | Etotal =45.231 grad(E)=0.197 E(BOND)=39.855 E(ANGL)=27.245 | | E(DIHE)=14.431 E(IMPR)=4.371 E(VDW )=37.217 E(ELEC)=41.126 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=5.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1577.103 E(kin)=7285.399 temperature=500.434 | | Etotal =-8862.502 grad(E)=35.457 E(BOND)=2342.679 E(ANGL)=2038.859 | | E(DIHE)=1527.939 E(IMPR)=219.171 E(VDW )=448.507 E(ELEC)=-15487.265 | | E(HARM)=0.000 E(CDIH)=15.765 E(NCS )=0.000 E(NOE )=31.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=397.395 E(kin)=52.626 temperature=3.615 | | Etotal =397.468 grad(E)=0.610 E(BOND)=72.242 E(ANGL)=48.758 | | E(DIHE)=59.572 E(IMPR)=18.106 E(VDW )=111.635 E(ELEC)=263.874 | | E(HARM)=0.000 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=6.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1970.295 E(kin)=7333.770 temperature=503.757 | | Etotal =-9304.065 grad(E)=34.607 E(BOND)=2258.043 E(ANGL)=2001.597 | | E(DIHE)=1502.433 E(IMPR)=224.062 E(VDW )=394.048 E(ELEC)=-15736.630 | | E(HARM)=0.000 E(CDIH)=22.656 E(NCS )=0.000 E(NOE )=29.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1969.031 E(kin)=7280.792 temperature=500.118 | | Etotal =-9249.823 grad(E)=35.034 E(BOND)=2292.259 E(ANGL)=2025.574 | | E(DIHE)=1473.491 E(IMPR)=230.179 E(VDW )=304.293 E(ELEC)=-15623.394 | | E(HARM)=0.000 E(CDIH)=18.576 E(NCS )=0.000 E(NOE )=29.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.365 E(kin)=55.274 temperature=3.797 | | Etotal =59.750 grad(E)=0.361 E(BOND)=45.136 E(ANGL)=44.873 | | E(DIHE)=8.332 E(IMPR)=5.412 E(VDW )=52.767 E(ELEC)=55.092 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=5.856 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-1593.433 E(kin)=7285.207 temperature=500.421 | | Etotal =-8878.640 grad(E)=35.439 E(BOND)=2340.578 E(ANGL)=2038.305 | | E(DIHE)=1525.670 E(IMPR)=219.630 E(VDW )=442.498 E(ELEC)=-15492.937 | | E(HARM)=0.000 E(CDIH)=15.883 E(NCS )=0.000 E(NOE )=31.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=396.878 E(kin)=52.747 temperature=3.623 | | Etotal =396.909 grad(E)=0.608 E(BOND)=72.027 E(ANGL)=48.675 | | E(DIHE)=59.349 E(IMPR)=17.895 E(VDW )=113.533 E(ELEC)=259.990 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=6.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2017.185 E(kin)=7271.745 temperature=499.496 | | Etotal =-9288.930 grad(E)=34.870 E(BOND)=2270.479 E(ANGL)=2016.509 | | E(DIHE)=1463.520 E(IMPR)=221.123 E(VDW )=292.144 E(ELEC)=-15594.384 | | E(HARM)=0.000 E(CDIH)=11.737 E(NCS )=0.000 E(NOE )=29.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1972.094 E(kin)=7284.376 temperature=500.364 | | Etotal =-9256.470 grad(E)=35.026 E(BOND)=2282.716 E(ANGL)=2004.671 | | E(DIHE)=1483.740 E(IMPR)=221.483 E(VDW )=350.966 E(ELEC)=-15647.624 | | E(HARM)=0.000 E(CDIH)=16.895 E(NCS )=0.000 E(NOE )=30.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.350 E(kin)=45.578 temperature=3.131 | | Etotal =54.873 grad(E)=0.245 E(BOND)=37.192 E(ANGL)=43.597 | | E(DIHE)=10.160 E(IMPR)=4.424 E(VDW )=33.087 E(ELEC)=39.790 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=6.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1608.579 E(kin)=7285.174 temperature=500.419 | | Etotal =-8893.753 grad(E)=35.423 E(BOND)=2338.264 E(ANGL)=2036.960 | | E(DIHE)=1523.993 E(IMPR)=219.704 E(VDW )=438.837 E(ELEC)=-15499.124 | | E(HARM)=0.000 E(CDIH)=15.923 E(NCS )=0.000 E(NOE )=31.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=395.929 E(kin)=52.480 temperature=3.605 | | Etotal =396.027 grad(E)=0.603 E(BOND)=71.863 E(ANGL)=48.928 | | E(DIHE)=58.762 E(IMPR)=17.559 E(VDW )=112.870 E(ELEC)=256.657 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=6.735 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2011.317 E(kin)=7364.347 temperature=505.857 | | Etotal =-9375.664 grad(E)=34.649 E(BOND)=2196.149 E(ANGL)=2022.209 | | E(DIHE)=1472.704 E(IMPR)=223.316 E(VDW )=292.117 E(ELEC)=-15622.686 | | E(HARM)=0.000 E(CDIH)=12.414 E(NCS )=0.000 E(NOE )=28.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1983.692 E(kin)=7280.236 temperature=500.079 | | Etotal =-9263.928 grad(E)=34.970 E(BOND)=2280.767 E(ANGL)=2010.591 | | E(DIHE)=1471.541 E(IMPR)=218.700 E(VDW )=305.927 E(ELEC)=-15597.378 | | E(HARM)=0.000 E(CDIH)=13.504 E(NCS )=0.000 E(NOE )=32.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.052 E(kin)=37.611 temperature=2.583 | | Etotal =39.226 grad(E)=0.157 E(BOND)=42.451 E(ANGL)=29.128 | | E(DIHE)=5.806 E(IMPR)=3.182 E(VDW )=27.676 E(ELEC)=41.470 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=7.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1623.007 E(kin)=7284.984 temperature=500.405 | | Etotal =-8907.991 grad(E)=35.405 E(BOND)=2336.052 E(ANGL)=2035.946 | | E(DIHE)=1521.975 E(IMPR)=219.665 E(VDW )=433.725 E(ELEC)=-15502.903 | | E(HARM)=0.000 E(CDIH)=15.830 E(NCS )=0.000 E(NOE )=31.718 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=394.899 E(kin)=51.995 temperature=3.572 | | Etotal =394.883 grad(E)=0.598 E(BOND)=71.814 E(ANGL)=48.582 | | E(DIHE)=58.509 E(IMPR)=17.231 E(VDW )=113.720 E(ELEC)=252.512 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=6.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1885.793 E(kin)=7175.107 temperature=492.858 | | Etotal =-9060.899 grad(E)=35.392 E(BOND)=2316.103 E(ANGL)=2048.927 | | E(DIHE)=1470.385 E(IMPR)=238.234 E(VDW )=310.897 E(ELEC)=-15478.946 | | E(HARM)=0.000 E(CDIH)=12.522 E(NCS )=0.000 E(NOE )=20.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1928.789 E(kin)=7260.261 temperature=498.707 | | Etotal =-9189.050 grad(E)=35.031 E(BOND)=2289.134 E(ANGL)=2026.885 | | E(DIHE)=1468.428 E(IMPR)=230.186 E(VDW )=317.449 E(ELEC)=-15568.174 | | E(HARM)=0.000 E(CDIH)=15.114 E(NCS )=0.000 E(NOE )=31.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.461 E(kin)=53.342 temperature=3.664 | | Etotal =68.433 grad(E)=0.209 E(BOND)=51.158 E(ANGL)=22.580 | | E(DIHE)=9.744 E(IMPR)=8.133 E(VDW )=20.473 E(ELEC)=46.625 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=6.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1634.332 E(kin)=7284.068 temperature=500.343 | | Etotal =-8918.400 grad(E)=35.391 E(BOND)=2334.315 E(ANGL)=2035.610 | | E(DIHE)=1519.992 E(IMPR)=220.055 E(VDW )=429.419 E(ELEC)=-15505.321 | | E(HARM)=0.000 E(CDIH)=15.803 E(NCS )=0.000 E(NOE )=31.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=391.947 E(kin)=52.255 temperature=3.589 | | Etotal =391.341 grad(E)=0.593 E(BOND)=71.705 E(ANGL)=47.902 | | E(DIHE)=58.329 E(IMPR)=17.097 E(VDW )=113.803 E(ELEC)=248.261 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=6.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1743.647 E(kin)=7323.643 temperature=503.061 | | Etotal =-9067.290 grad(E)=34.987 E(BOND)=2248.511 E(ANGL)=2021.244 | | E(DIHE)=1467.828 E(IMPR)=228.816 E(VDW )=292.299 E(ELEC)=-15385.651 | | E(HARM)=0.000 E(CDIH)=24.619 E(NCS )=0.000 E(NOE )=35.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1835.708 E(kin)=7263.404 temperature=498.923 | | Etotal =-9099.112 grad(E)=35.120 E(BOND)=2297.468 E(ANGL)=2017.583 | | E(DIHE)=1472.659 E(IMPR)=229.440 E(VDW )=239.928 E(ELEC)=-15402.370 | | E(HARM)=0.000 E(CDIH)=14.357 E(NCS )=0.000 E(NOE )=31.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.551 E(kin)=44.734 temperature=3.073 | | Etotal =64.947 grad(E)=0.236 E(BOND)=54.252 E(ANGL)=29.777 | | E(DIHE)=12.862 E(IMPR)=7.159 E(VDW )=32.718 E(ELEC)=41.780 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=7.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1641.524 E(kin)=7283.330 temperature=500.292 | | Etotal =-8924.854 grad(E)=35.382 E(BOND)=2332.999 E(ANGL)=2034.966 | | E(DIHE)=1518.302 E(IMPR)=220.390 E(VDW )=422.651 E(ELEC)=-15501.644 | | E(HARM)=0.000 E(CDIH)=15.752 E(NCS )=0.000 E(NOE )=31.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=386.770 E(kin)=52.146 temperature=3.582 | | Etotal =385.945 grad(E)=0.586 E(BOND)=71.484 E(ANGL)=47.493 | | E(DIHE)=57.998 E(IMPR)=16.933 E(VDW )=117.317 E(ELEC)=244.662 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=6.772 | | 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 579066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1803.026 E(kin)=7250.407 temperature=498.030 | | Etotal =-9053.433 grad(E)=35.289 E(BOND)=2247.162 E(ANGL)=2028.360 | | E(DIHE)=1461.639 E(IMPR)=219.743 E(VDW )=281.379 E(ELEC)=-15356.661 | | E(HARM)=0.000 E(CDIH)=29.996 E(NCS )=0.000 E(NOE )=34.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1815.802 E(kin)=7285.481 temperature=500.440 | | Etotal =-9101.283 grad(E)=35.219 E(BOND)=2297.139 E(ANGL)=2037.311 | | E(DIHE)=1463.179 E(IMPR)=215.842 E(VDW )=260.624 E(ELEC)=-15419.266 | | E(HARM)=0.000 E(CDIH)=18.331 E(NCS )=0.000 E(NOE )=25.557 | | 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)=27.541 E(kin)=53.743 temperature=3.692 | | Etotal =51.523 grad(E)=0.288 E(BOND)=56.439 E(ANGL)=34.153 | | E(DIHE)=6.085 E(IMPR)=5.427 E(VDW )=33.463 E(ELEC)=42.358 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=4.291 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1647.534 E(kin)=7283.404 temperature=500.297 | | Etotal =-8930.938 grad(E)=35.376 E(BOND)=2331.762 E(ANGL)=2035.047 | | E(DIHE)=1516.401 E(IMPR)=220.233 E(VDW )=417.064 E(ELEC)=-15498.803 | | E(HARM)=0.000 E(CDIH)=15.841 E(NCS )=0.000 E(NOE )=31.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=381.406 E(kin)=52.203 temperature=3.586 | | Etotal =380.717 grad(E)=0.579 E(BOND)=71.319 E(ANGL)=47.097 | | E(DIHE)=57.881 E(IMPR)=16.690 E(VDW )=119.170 E(ELEC)=241.005 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=6.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1858.376 E(kin)=7344.406 temperature=504.487 | | Etotal =-9202.781 grad(E)=34.715 E(BOND)=2190.064 E(ANGL)=2040.655 | | E(DIHE)=1461.562 E(IMPR)=223.859 E(VDW )=222.781 E(ELEC)=-15378.390 | | E(HARM)=0.000 E(CDIH)=7.569 E(NCS )=0.000 E(NOE )=29.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1816.497 E(kin)=7287.769 temperature=500.597 | | Etotal =-9104.266 grad(E)=35.263 E(BOND)=2296.151 E(ANGL)=2054.236 | | E(DIHE)=1460.799 E(IMPR)=220.693 E(VDW )=270.346 E(ELEC)=-15448.671 | | E(HARM)=0.000 E(CDIH)=15.689 E(NCS )=0.000 E(NOE )=26.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.392 E(kin)=44.866 temperature=3.082 | | Etotal =47.464 grad(E)=0.227 E(BOND)=55.372 E(ANGL)=32.858 | | E(DIHE)=3.855 E(IMPR)=7.305 E(VDW )=21.741 E(ELEC)=53.476 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=3.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1653.166 E(kin)=7283.550 temperature=500.307 | | Etotal =-8936.716 grad(E)=35.372 E(BOND)=2330.575 E(ANGL)=2035.687 | | E(DIHE)=1514.548 E(IMPR)=220.249 E(VDW )=412.173 E(ELEC)=-15497.132 | | E(HARM)=0.000 E(CDIH)=15.836 E(NCS )=0.000 E(NOE )=31.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=376.235 E(kin)=51.981 temperature=3.571 | | Etotal =375.708 grad(E)=0.571 E(BOND)=71.133 E(ANGL)=46.820 | | E(DIHE)=57.781 E(IMPR)=16.463 E(VDW )=120.156 E(ELEC)=237.326 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=6.779 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1689.276 E(kin)=7191.661 temperature=493.995 | | Etotal =-8880.937 grad(E)=35.307 E(BOND)=2316.512 E(ANGL)=2102.827 | | E(DIHE)=1462.367 E(IMPR)=215.023 E(VDW )=294.448 E(ELEC)=-15307.304 | | E(HARM)=0.000 E(CDIH)=7.886 E(NCS )=0.000 E(NOE )=27.304 | | 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)=-1775.957 E(kin)=7253.988 temperature=498.276 | | Etotal =-9029.944 grad(E)=35.329 E(BOND)=2310.751 E(ANGL)=2042.242 | | E(DIHE)=1476.141 E(IMPR)=221.115 E(VDW )=243.508 E(ELEC)=-15361.195 | | E(HARM)=0.000 E(CDIH)=12.855 E(NCS )=0.000 E(NOE )=24.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.672 E(kin)=59.682 temperature=4.100 | | Etotal =71.543 grad(E)=0.408 E(BOND)=48.852 E(ANGL)=31.792 | | E(DIHE)=9.744 E(IMPR)=9.197 E(VDW )=22.636 E(ELEC)=39.676 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=2.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1657.127 E(kin)=7282.596 temperature=500.241 | | Etotal =-8939.723 grad(E)=35.371 E(BOND)=2329.936 E(ANGL)=2035.898 | | E(DIHE)=1513.309 E(IMPR)=220.277 E(VDW )=406.733 E(ELEC)=-15492.747 | | E(HARM)=0.000 E(CDIH)=15.740 E(NCS )=0.000 E(NOE )=31.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=370.807 E(kin)=52.508 temperature=3.607 | | Etotal =370.189 grad(E)=0.567 E(BOND)=70.611 E(ANGL)=46.425 | | E(DIHE)=57.272 E(IMPR)=16.280 E(VDW )=121.968 E(ELEC)=234.807 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=6.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1799.908 E(kin)=7347.037 temperature=504.668 | | Etotal =-9146.945 grad(E)=35.409 E(BOND)=2269.138 E(ANGL)=2036.971 | | E(DIHE)=1448.702 E(IMPR)=234.935 E(VDW )=358.448 E(ELEC)=-15541.411 | | E(HARM)=0.000 E(CDIH)=14.390 E(NCS )=0.000 E(NOE )=31.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1745.331 E(kin)=7298.756 temperature=501.352 | | Etotal =-9044.088 grad(E)=35.411 E(BOND)=2316.624 E(ANGL)=2019.055 | | E(DIHE)=1459.329 E(IMPR)=224.458 E(VDW )=287.014 E(ELEC)=-15391.531 | | E(HARM)=0.000 E(CDIH)=11.918 E(NCS )=0.000 E(NOE )=29.045 | | 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)=42.482 E(kin)=54.023 temperature=3.711 | | Etotal =60.987 grad(E)=0.305 E(BOND)=44.297 E(ANGL)=36.932 | | E(DIHE)=5.533 E(IMPR)=6.299 E(VDW )=38.822 E(ELEC)=72.262 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=8.510 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-1659.883 E(kin)=7283.101 temperature=500.276 | | Etotal =-8942.984 grad(E)=35.372 E(BOND)=2329.520 E(ANGL)=2035.372 | | E(DIHE)=1511.622 E(IMPR)=220.407 E(VDW )=402.991 E(ELEC)=-15489.584 | | E(HARM)=0.000 E(CDIH)=15.620 E(NCS )=0.000 E(NOE )=31.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=365.367 E(kin)=52.631 temperature=3.615 | | Etotal =364.970 grad(E)=0.560 E(BOND)=69.977 E(ANGL)=46.251 | | E(DIHE)=57.156 E(IMPR)=16.079 E(VDW )=122.034 E(ELEC)=232.131 | | E(HARM)=0.000 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=6.861 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1851.411 E(kin)=7284.212 temperature=500.352 | | Etotal =-9135.623 grad(E)=35.340 E(BOND)=2308.660 E(ANGL)=2024.614 | | E(DIHE)=1447.799 E(IMPR)=203.754 E(VDW )=410.443 E(ELEC)=-15571.416 | | E(HARM)=0.000 E(CDIH)=11.833 E(NCS )=0.000 E(NOE )=28.689 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1874.751 E(kin)=7283.938 temperature=500.334 | | Etotal =-9158.689 grad(E)=35.185 E(BOND)=2307.289 E(ANGL)=2034.469 | | E(DIHE)=1448.979 E(IMPR)=220.945 E(VDW )=385.862 E(ELEC)=-15599.464 | | E(HARM)=0.000 E(CDIH)=12.450 E(NCS )=0.000 E(NOE )=30.781 | | 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)=34.968 E(kin)=42.224 temperature=2.900 | | Etotal =49.936 grad(E)=0.309 E(BOND)=55.060 E(ANGL)=34.946 | | E(DIHE)=4.561 E(IMPR)=11.895 E(VDW )=14.668 E(ELEC)=35.241 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=4.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1666.394 E(kin)=7283.127 temperature=500.278 | | Etotal =-8949.521 grad(E)=35.366 E(BOND)=2328.846 E(ANGL)=2035.345 | | E(DIHE)=1509.723 E(IMPR)=220.423 E(VDW )=402.472 E(ELEC)=-15492.914 | | E(HARM)=0.000 E(CDIH)=15.524 E(NCS )=0.000 E(NOE )=31.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=361.720 E(kin)=52.346 temperature=3.596 | | Etotal =361.399 grad(E)=0.555 E(BOND)=69.676 E(ANGL)=45.950 | | E(DIHE)=57.304 E(IMPR)=15.969 E(VDW )=120.234 E(ELEC)=229.443 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=6.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1798.013 E(kin)=7201.487 temperature=494.670 | | Etotal =-8999.501 grad(E)=35.386 E(BOND)=2308.756 E(ANGL)=2087.802 | | E(DIHE)=1465.975 E(IMPR)=211.872 E(VDW )=198.814 E(ELEC)=-15318.391 | | E(HARM)=0.000 E(CDIH)=10.207 E(NCS )=0.000 E(NOE )=35.464 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1839.062 E(kin)=7270.497 temperature=499.410 | | Etotal =-9109.559 grad(E)=35.197 E(BOND)=2303.390 E(ANGL)=2054.523 | | E(DIHE)=1464.256 E(IMPR)=216.178 E(VDW )=273.009 E(ELEC)=-15464.238 | | E(HARM)=0.000 E(CDIH)=14.419 E(NCS )=0.000 E(NOE )=28.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.172 E(kin)=49.833 temperature=3.423 | | Etotal =54.682 grad(E)=0.350 E(BOND)=47.749 E(ANGL)=32.615 | | E(DIHE)=10.968 E(IMPR)=8.243 E(VDW )=80.197 E(ELEC)=98.894 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=5.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1671.473 E(kin)=7282.755 temperature=500.252 | | Etotal =-8954.228 grad(E)=35.361 E(BOND)=2328.097 E(ANGL)=2035.909 | | E(DIHE)=1508.386 E(IMPR)=220.299 E(VDW )=398.665 E(ELEC)=-15492.070 | | E(HARM)=0.000 E(CDIH)=15.492 E(NCS )=0.000 E(NOE )=30.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=357.568 E(kin)=52.318 temperature=3.594 | | Etotal =357.194 grad(E)=0.551 E(BOND)=69.264 E(ANGL)=45.728 | | E(DIHE)=57.006 E(IMPR)=15.812 E(VDW )=121.238 E(ELEC)=226.731 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=6.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1750.079 E(kin)=7292.751 temperature=500.939 | | Etotal =-9042.829 grad(E)=35.203 E(BOND)=2349.835 E(ANGL)=2020.768 | | E(DIHE)=1499.136 E(IMPR)=220.386 E(VDW )=367.497 E(ELEC)=-15548.925 | | E(HARM)=0.000 E(CDIH)=14.123 E(NCS )=0.000 E(NOE )=34.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1751.682 E(kin)=7275.859 temperature=499.779 | | Etotal =-9027.540 grad(E)=35.310 E(BOND)=2322.899 E(ANGL)=2062.919 | | E(DIHE)=1477.596 E(IMPR)=214.987 E(VDW )=268.651 E(ELEC)=-15421.333 | | E(HARM)=0.000 E(CDIH)=12.972 E(NCS )=0.000 E(NOE )=33.769 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.702 E(kin)=38.907 temperature=2.673 | | Etotal =38.378 grad(E)=0.287 E(BOND)=44.551 E(ANGL)=24.574 | | E(DIHE)=7.103 E(IMPR)=6.984 E(VDW )=63.855 E(ELEC)=76.632 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=3.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1673.764 E(kin)=7282.558 temperature=500.239 | | Etotal =-8956.323 grad(E)=35.360 E(BOND)=2327.949 E(ANGL)=2036.680 | | E(DIHE)=1507.507 E(IMPR)=220.147 E(VDW )=394.950 E(ELEC)=-15490.049 | | E(HARM)=0.000 E(CDIH)=15.420 E(NCS )=0.000 E(NOE )=31.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=352.683 E(kin)=51.995 temperature=3.572 | | Etotal =352.325 grad(E)=0.546 E(BOND)=68.687 E(ANGL)=45.484 | | E(DIHE)=56.432 E(IMPR)=15.654 E(VDW )=121.920 E(ELEC)=224.154 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=6.708 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1768.424 E(kin)=7268.411 temperature=499.267 | | Etotal =-9036.835 grad(E)=35.506 E(BOND)=2351.133 E(ANGL)=2028.172 | | E(DIHE)=1487.994 E(IMPR)=212.814 E(VDW )=212.466 E(ELEC)=-15374.796 | | E(HARM)=0.000 E(CDIH)=12.872 E(NCS )=0.000 E(NOE )=32.510 | | 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)=-1764.886 E(kin)=7281.872 temperature=500.192 | | Etotal =-9046.757 grad(E)=35.260 E(BOND)=2315.501 E(ANGL)=2021.821 | | E(DIHE)=1485.210 E(IMPR)=217.205 E(VDW )=222.875 E(ELEC)=-15361.212 | | E(HARM)=0.000 E(CDIH)=13.622 E(NCS )=0.000 E(NOE )=38.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.287 E(kin)=48.416 temperature=3.326 | | Etotal =54.117 grad(E)=0.408 E(BOND)=56.709 E(ANGL)=33.367 | | E(DIHE)=4.431 E(IMPR)=5.099 E(VDW )=59.091 E(ELEC)=73.216 | | E(HARM)=0.000 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=6.779 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-1676.296 E(kin)=7282.539 temperature=500.238 | | Etotal =-8958.835 grad(E)=35.357 E(BOND)=2327.603 E(ANGL)=2036.268 | | E(DIHE)=1506.887 E(IMPR)=220.065 E(VDW )=390.170 E(ELEC)=-15486.470 | | E(HARM)=0.000 E(CDIH)=15.370 E(NCS )=0.000 E(NOE )=31.273 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=348.096 E(kin)=51.899 temperature=3.565 | | Etotal =347.832 grad(E)=0.542 E(BOND)=68.413 E(ANGL)=45.258 | | E(DIHE)=55.768 E(IMPR)=15.466 E(VDW )=123.888 E(ELEC)=222.365 | | E(HARM)=0.000 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=6.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1823.330 E(kin)=7310.526 temperature=502.160 | | Etotal =-9133.855 grad(E)=34.968 E(BOND)=2339.030 E(ANGL)=2018.964 | | E(DIHE)=1503.234 E(IMPR)=223.442 E(VDW )=252.676 E(ELEC)=-15497.427 | | E(HARM)=0.000 E(CDIH)=11.329 E(NCS )=0.000 E(NOE )=14.896 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1798.041 E(kin)=7285.966 temperature=500.473 | | Etotal =-9084.007 grad(E)=35.222 E(BOND)=2309.744 E(ANGL)=2033.137 | | E(DIHE)=1511.290 E(IMPR)=214.458 E(VDW )=212.947 E(ELEC)=-15409.814 | | E(HARM)=0.000 E(CDIH)=13.930 E(NCS )=0.000 E(NOE )=30.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.127 E(kin)=33.718 temperature=2.316 | | Etotal =40.600 grad(E)=0.313 E(BOND)=40.947 E(ANGL)=38.004 | | E(DIHE)=10.505 E(IMPR)=7.443 E(VDW )=16.126 E(ELEC)=35.594 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=5.546 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-1679.586 E(kin)=7282.632 temperature=500.244 | | Etotal =-8962.218 grad(E)=35.354 E(BOND)=2327.120 E(ANGL)=2036.183 | | E(DIHE)=1507.006 E(IMPR)=219.914 E(VDW )=385.380 E(ELEC)=-15484.399 | | E(HARM)=0.000 E(CDIH)=15.331 E(NCS )=0.000 E(NOE )=31.247 | | 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 1850 steps ----------------------- | E(kin)+E(total)=343.941 E(kin)=51.495 temperature=3.537 | | Etotal =343.764 grad(E)=0.538 E(BOND)=67.879 E(ANGL)=45.080 | | E(DIHE)=55.041 E(IMPR)=15.332 E(VDW )=125.564 E(ELEC)=219.770 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=6.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1745.435 E(kin)=7298.633 temperature=501.343 | | Etotal =-9044.068 grad(E)=35.235 E(BOND)=2392.776 E(ANGL)=2021.862 | | E(DIHE)=1480.722 E(IMPR)=224.074 E(VDW )=463.071 E(ELEC)=-15677.933 | | E(HARM)=0.000 E(CDIH)=15.422 E(NCS )=0.000 E(NOE )=35.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1784.801 E(kin)=7269.551 temperature=499.345 | | Etotal =-9054.353 grad(E)=35.191 E(BOND)=2309.955 E(ANGL)=2026.058 | | E(DIHE)=1506.335 E(IMPR)=225.836 E(VDW )=341.937 E(ELEC)=-15506.781 | | E(HARM)=0.000 E(CDIH)=14.930 E(NCS )=0.000 E(NOE )=27.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.563 E(kin)=32.663 temperature=2.244 | | Etotal =39.665 grad(E)=0.251 E(BOND)=44.116 E(ANGL)=37.406 | | E(DIHE)=12.703 E(IMPR)=3.559 E(VDW )=69.067 E(ELEC)=66.549 | | E(HARM)=0.000 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=6.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1682.355 E(kin)=7282.287 temperature=500.220 | | Etotal =-8964.642 grad(E)=35.349 E(BOND)=2326.669 E(ANGL)=2035.917 | | E(DIHE)=1506.988 E(IMPR)=220.069 E(VDW )=384.237 E(ELEC)=-15484.988 | | E(HARM)=0.000 E(CDIH)=15.320 E(NCS )=0.000 E(NOE )=31.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=339.831 E(kin)=51.132 temperature=3.512 | | Etotal =339.592 grad(E)=0.533 E(BOND)=67.417 E(ANGL)=44.924 | | E(DIHE)=54.351 E(IMPR)=15.169 E(VDW )=124.600 E(ELEC)=217.157 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=6.797 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1849.277 E(kin)=7381.051 temperature=507.004 | | Etotal =-9230.328 grad(E)=34.701 E(BOND)=2366.100 E(ANGL)=1925.667 | | E(DIHE)=1499.447 E(IMPR)=227.902 E(VDW )=340.893 E(ELEC)=-15626.210 | | E(HARM)=0.000 E(CDIH)=9.570 E(NCS )=0.000 E(NOE )=26.304 | | 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)=-1832.294 E(kin)=7293.154 temperature=500.967 | | Etotal =-9125.448 grad(E)=35.154 E(BOND)=2305.198 E(ANGL)=2010.165 | | E(DIHE)=1489.885 E(IMPR)=218.901 E(VDW )=358.680 E(ELEC)=-15551.492 | | E(HARM)=0.000 E(CDIH)=13.428 E(NCS )=0.000 E(NOE )=29.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.551 E(kin)=53.159 temperature=3.652 | | Etotal =57.600 grad(E)=0.363 E(BOND)=40.298 E(ANGL)=38.815 | | E(DIHE)=11.850 E(IMPR)=5.643 E(VDW )=42.072 E(ELEC)=53.545 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=3.875 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-1686.199 E(kin)=7282.566 temperature=500.239 | | Etotal =-8968.766 grad(E)=35.344 E(BOND)=2326.118 E(ANGL)=2035.256 | | E(DIHE)=1506.550 E(IMPR)=220.040 E(VDW )=383.582 E(ELEC)=-15486.693 | | E(HARM)=0.000 E(CDIH)=15.272 E(NCS )=0.000 E(NOE )=31.110 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=336.338 E(kin)=51.214 temperature=3.518 | | Etotal =336.299 grad(E)=0.530 E(BOND)=66.946 E(ANGL)=44.962 | | E(DIHE)=53.752 E(IMPR)=15.002 E(VDW )=123.243 E(ELEC)=214.783 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=6.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1843.068 E(kin)=7296.882 temperature=501.223 | | Etotal =-9139.950 grad(E)=34.883 E(BOND)=2363.333 E(ANGL)=2034.363 | | E(DIHE)=1472.288 E(IMPR)=212.984 E(VDW )=349.401 E(ELEC)=-15612.076 | | E(HARM)=0.000 E(CDIH)=10.673 E(NCS )=0.000 E(NOE )=29.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1828.222 E(kin)=7275.594 temperature=499.761 | | Etotal =-9103.816 grad(E)=35.175 E(BOND)=2300.004 E(ANGL)=2040.615 | | E(DIHE)=1480.199 E(IMPR)=224.063 E(VDW )=366.361 E(ELEC)=-15556.276 | | E(HARM)=0.000 E(CDIH)=12.948 E(NCS )=0.000 E(NOE )=28.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.643 E(kin)=63.401 temperature=4.355 | | Etotal =72.187 grad(E)=0.475 E(BOND)=56.242 E(ANGL)=44.128 | | E(DIHE)=15.302 E(IMPR)=6.368 E(VDW )=29.782 E(ELEC)=44.911 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=2.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1689.750 E(kin)=7282.392 temperature=500.227 | | Etotal =-8972.142 grad(E)=35.340 E(BOND)=2325.465 E(ANGL)=2035.390 | | E(DIHE)=1505.891 E(IMPR)=220.140 E(VDW )=383.151 E(ELEC)=-15488.432 | | E(HARM)=0.000 E(CDIH)=15.214 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=332.909 E(kin)=51.565 temperature=3.542 | | Etotal =332.933 grad(E)=0.530 E(BOND)=66.824 E(ANGL)=44.949 | | E(DIHE)=53.290 E(IMPR)=14.861 E(VDW )=121.814 E(ELEC)=212.478 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=6.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4884 SELRPN: 0 atoms have been selected out of 4884 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 4884 SELRPN: 849 atoms have been selected out of 4884 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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 velocity [A/ps] : 0.00073 0.00778 -0.00537 ang. mom. [amu A/ps] : 56118.33051 -29572.26853 -19383.86487 kin. ener. [Kcal/mol] : 0.02620 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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 12604 exclusions, 4287 interactions(1-4) and 8317 GB exclusions NBONDS: found 574579 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)=-802.341 E(kin)=7253.714 temperature=498.258 | | Etotal =-8056.054 grad(E)=34.453 E(BOND)=2320.269 E(ANGL)=2094.603 | | E(DIHE)=2453.814 E(IMPR)=298.177 E(VDW )=349.401 E(ELEC)=-15612.076 | | E(HARM)=0.000 E(CDIH)=10.673 E(NCS )=0.000 E(NOE )=29.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1036.049 E(kin)=7303.299 temperature=501.664 | | Etotal =-8339.348 grad(E)=34.632 E(BOND)=2369.917 E(ANGL)=1944.417 | | E(DIHE)=2304.113 E(IMPR)=243.045 E(VDW )=281.715 E(ELEC)=-15547.108 | | E(HARM)=0.000 E(CDIH)=17.431 E(NCS )=0.000 E(NOE )=47.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-937.580 E(kin)=7309.200 temperature=502.069 | | Etotal =-8246.780 grad(E)=34.861 E(BOND)=2313.418 E(ANGL)=2010.990 | | E(DIHE)=2340.676 E(IMPR)=267.546 E(VDW )=286.136 E(ELEC)=-15510.737 | | E(HARM)=0.000 E(CDIH)=15.792 E(NCS )=0.000 E(NOE )=29.398 | | 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)=98.476 E(kin)=61.770 temperature=4.243 | | Etotal =105.118 grad(E)=0.390 E(BOND)=53.832 E(ANGL)=47.401 | | E(DIHE)=35.438 E(IMPR)=20.089 E(VDW )=34.549 E(ELEC)=46.730 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=8.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1010.963 E(kin)=7212.147 temperature=495.402 | | Etotal =-8223.110 grad(E)=35.111 E(BOND)=2395.359 E(ANGL)=2015.097 | | E(DIHE)=2310.019 E(IMPR)=253.980 E(VDW )=329.809 E(ELEC)=-15571.887 | | E(HARM)=0.000 E(CDIH)=14.604 E(NCS )=0.000 E(NOE )=29.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1039.522 E(kin)=7275.514 temperature=499.755 | | Etotal =-8315.037 grad(E)=34.760 E(BOND)=2298.217 E(ANGL)=2010.822 | | E(DIHE)=2305.979 E(IMPR)=248.374 E(VDW )=271.983 E(ELEC)=-15497.008 | | E(HARM)=0.000 E(CDIH)=15.236 E(NCS )=0.000 E(NOE )=31.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.647 E(kin)=42.291 temperature=2.905 | | Etotal =48.383 grad(E)=0.376 E(BOND)=57.757 E(ANGL)=38.895 | | E(DIHE)=8.918 E(IMPR)=3.710 E(VDW )=19.998 E(ELEC)=40.749 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=4.932 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-988.551 E(kin)=7292.357 temperature=500.912 | | Etotal =-8280.908 grad(E)=34.810 E(BOND)=2305.817 E(ANGL)=2010.906 | | E(DIHE)=2323.327 E(IMPR)=257.960 E(VDW )=279.060 E(ELEC)=-15503.872 | | E(HARM)=0.000 E(CDIH)=15.514 E(NCS )=0.000 E(NOE )=30.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=87.094 E(kin)=55.549 temperature=3.816 | | Etotal =88.657 grad(E)=0.386 E(BOND)=56.344 E(ANGL)=43.357 | | E(DIHE)=31.123 E(IMPR)=17.337 E(VDW )=29.101 E(ELEC)=44.376 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=7.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1020.667 E(kin)=7312.265 temperature=502.279 | | Etotal =-8332.932 grad(E)=34.277 E(BOND)=2298.429 E(ANGL)=2005.005 | | E(DIHE)=2283.052 E(IMPR)=252.943 E(VDW )=268.296 E(ELEC)=-15493.634 | | E(HARM)=0.000 E(CDIH)=13.671 E(NCS )=0.000 E(NOE )=39.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1027.128 E(kin)=7281.062 temperature=500.136 | | Etotal =-8308.191 grad(E)=34.706 E(BOND)=2285.655 E(ANGL)=2019.778 | | E(DIHE)=2293.605 E(IMPR)=255.121 E(VDW )=308.831 E(ELEC)=-15519.134 | | E(HARM)=0.000 E(CDIH)=15.246 E(NCS )=0.000 E(NOE )=32.708 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.833 E(kin)=47.877 temperature=3.289 | | Etotal =58.464 grad(E)=0.268 E(BOND)=51.123 E(ANGL)=27.970 | | E(DIHE)=11.244 E(IMPR)=5.970 E(VDW )=27.531 E(ELEC)=52.206 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=6.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1001.410 E(kin)=7288.592 temperature=500.653 | | Etotal =-8290.003 grad(E)=34.776 E(BOND)=2299.097 E(ANGL)=2013.863 | | E(DIHE)=2313.420 E(IMPR)=257.014 E(VDW )=288.984 E(ELEC)=-15508.959 | | E(HARM)=0.000 E(CDIH)=15.425 E(NCS )=0.000 E(NOE )=31.155 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=76.919 E(kin)=53.381 temperature=3.667 | | Etotal =80.900 grad(E)=0.355 E(BOND)=55.479 E(ANGL)=39.134 | | E(DIHE)=29.736 E(IMPR)=14.630 E(VDW )=31.846 E(ELEC)=47.677 | | E(HARM)=0.000 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=6.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-903.877 E(kin)=7267.998 temperature=499.239 | | Etotal =-8171.875 grad(E)=34.905 E(BOND)=2335.466 E(ANGL)=2065.843 | | E(DIHE)=2286.621 E(IMPR)=284.061 E(VDW )=275.692 E(ELEC)=-15450.612 | | E(HARM)=0.000 E(CDIH)=8.756 E(NCS )=0.000 E(NOE )=22.298 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-977.282 E(kin)=7264.931 temperature=499.028 | | Etotal =-8242.213 grad(E)=34.739 E(BOND)=2297.511 E(ANGL)=2012.382 | | E(DIHE)=2292.033 E(IMPR)=262.646 E(VDW )=278.775 E(ELEC)=-15431.860 | | E(HARM)=0.000 E(CDIH)=14.460 E(NCS )=0.000 E(NOE )=31.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.615 E(kin)=39.735 temperature=2.729 | | Etotal =59.530 grad(E)=0.266 E(BOND)=51.118 E(ANGL)=39.971 | | E(DIHE)=8.563 E(IMPR)=10.155 E(VDW )=14.959 E(ELEC)=32.823 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=6.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-995.378 E(kin)=7282.677 temperature=500.247 | | Etotal =-8278.055 grad(E)=34.766 E(BOND)=2298.700 E(ANGL)=2013.493 | | E(DIHE)=2308.073 E(IMPR)=258.422 E(VDW )=286.432 E(ELEC)=-15489.685 | | E(HARM)=0.000 E(CDIH)=15.183 E(NCS )=0.000 E(NOE )=31.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=70.420 E(kin)=51.350 temperature=3.527 | | Etotal =78.885 grad(E)=0.335 E(BOND)=54.426 E(ANGL)=39.350 | | E(DIHE)=27.700 E(IMPR)=13.866 E(VDW )=28.916 E(ELEC)=55.576 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=6.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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 4884 SELRPN: 849 atoms have been selected out of 4884 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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 velocity [A/ps] : 0.01293 0.02405 -0.00843 ang. mom. [amu A/ps] : 185092.84036-267855.84589 -53876.03564 kin. ener. [Kcal/mol] : 0.23826 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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)=-1139.794 E(kin)=6900.165 temperature=473.972 | | Etotal =-8039.959 grad(E)=34.436 E(BOND)=2291.456 E(ANGL)=2128.145 | | E(DIHE)=2286.621 E(IMPR)=397.685 E(VDW )=275.692 E(ELEC)=-15450.612 | | E(HARM)=0.000 E(CDIH)=8.756 E(NCS )=0.000 E(NOE )=22.298 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1523.809 E(kin)=6902.044 temperature=474.101 | | Etotal =-8425.853 grad(E)=34.399 E(BOND)=2304.675 E(ANGL)=1938.769 | | E(DIHE)=2299.879 E(IMPR)=318.629 E(VDW )=327.053 E(ELEC)=-15658.496 | | E(HARM)=0.000 E(CDIH)=13.470 E(NCS )=0.000 E(NOE )=30.168 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1328.058 E(kin)=6963.004 temperature=478.289 | | Etotal =-8291.063 grad(E)=34.693 E(BOND)=2274.668 E(ANGL)=1993.868 | | E(DIHE)=2294.954 E(IMPR)=328.254 E(VDW )=279.380 E(ELEC)=-15502.816 | | E(HARM)=0.000 E(CDIH)=13.959 E(NCS )=0.000 E(NOE )=26.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.984 E(kin)=68.120 temperature=4.679 | | Etotal =141.028 grad(E)=0.384 E(BOND)=56.326 E(ANGL)=59.169 | | E(DIHE)=7.302 E(IMPR)=19.590 E(VDW )=22.582 E(ELEC)=83.928 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=4.389 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1617.537 E(kin)=6941.243 temperature=476.794 | | Etotal =-8558.779 grad(E)=33.968 E(BOND)=2239.428 E(ANGL)=1938.785 | | E(DIHE)=2298.677 E(IMPR)=276.918 E(VDW )=316.503 E(ELEC)=-15673.195 | | E(HARM)=0.000 E(CDIH)=15.553 E(NCS )=0.000 E(NOE )=28.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1591.577 E(kin)=6927.597 temperature=475.857 | | Etotal =-8519.174 grad(E)=34.370 E(BOND)=2239.322 E(ANGL)=1940.667 | | E(DIHE)=2295.506 E(IMPR)=299.644 E(VDW )=297.079 E(ELEC)=-15635.530 | | E(HARM)=0.000 E(CDIH)=14.713 E(NCS )=0.000 E(NOE )=29.425 | | 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)=31.975 E(kin)=42.668 temperature=2.931 | | Etotal =45.871 grad(E)=0.322 E(BOND)=36.062 E(ANGL)=30.640 | | E(DIHE)=10.290 E(IMPR)=9.356 E(VDW )=33.135 E(ELEC)=35.785 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=3.582 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1459.818 E(kin)=6945.301 temperature=477.073 | | Etotal =-8405.119 grad(E)=34.531 E(BOND)=2256.995 E(ANGL)=1967.267 | | E(DIHE)=2295.230 E(IMPR)=313.949 E(VDW )=288.230 E(ELEC)=-15569.173 | | E(HARM)=0.000 E(CDIH)=14.336 E(NCS )=0.000 E(NOE )=28.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.635 E(kin)=59.530 temperature=4.089 | | Etotal =154.936 grad(E)=0.389 E(BOND)=50.486 E(ANGL)=54.106 | | E(DIHE)=8.926 E(IMPR)=20.983 E(VDW )=29.703 E(ELEC)=92.550 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=4.236 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1732.732 E(kin)=6979.742 temperature=479.438 | | Etotal =-8712.474 grad(E)=33.747 E(BOND)=2284.601 E(ANGL)=1830.485 | | E(DIHE)=2283.411 E(IMPR)=274.899 E(VDW )=308.915 E(ELEC)=-15726.649 | | E(HARM)=0.000 E(CDIH)=13.801 E(NCS )=0.000 E(NOE )=18.061 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1641.568 E(kin)=6930.333 temperature=476.045 | | Etotal =-8571.901 grad(E)=34.294 E(BOND)=2243.535 E(ANGL)=1915.955 | | E(DIHE)=2296.815 E(IMPR)=288.535 E(VDW )=345.698 E(ELEC)=-15703.588 | | E(HARM)=0.000 E(CDIH)=13.762 E(NCS )=0.000 E(NOE )=27.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.461 E(kin)=56.944 temperature=3.912 | | Etotal =73.269 grad(E)=0.525 E(BOND)=39.305 E(ANGL)=44.060 | | E(DIHE)=5.819 E(IMPR)=7.976 E(VDW )=27.497 E(ELEC)=48.319 | | E(HARM)=0.000 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=7.512 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1520.401 E(kin)=6940.311 temperature=476.730 | | Etotal =-8460.713 grad(E)=34.452 E(BOND)=2252.508 E(ANGL)=1950.163 | | E(DIHE)=2295.758 E(IMPR)=305.478 E(VDW )=307.386 E(ELEC)=-15613.978 | | E(HARM)=0.000 E(CDIH)=14.145 E(NCS )=0.000 E(NOE )=27.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.073 E(kin)=59.104 temperature=4.060 | | Etotal =154.837 grad(E)=0.453 E(BOND)=47.481 E(ANGL)=56.426 | | E(DIHE)=8.060 E(IMPR)=21.407 E(VDW )=39.675 E(ELEC)=102.487 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=5.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1688.712 E(kin)=6904.913 temperature=474.298 | | Etotal =-8593.625 grad(E)=33.831 E(BOND)=2285.690 E(ANGL)=1876.961 | | E(DIHE)=2327.833 E(IMPR)=293.387 E(VDW )=339.364 E(ELEC)=-15763.477 | | E(HARM)=0.000 E(CDIH)=13.131 E(NCS )=0.000 E(NOE )=33.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1750.458 E(kin)=6907.553 temperature=474.480 | | Etotal =-8658.010 grad(E)=34.166 E(BOND)=2236.096 E(ANGL)=1913.188 | | E(DIHE)=2296.822 E(IMPR)=289.292 E(VDW )=342.335 E(ELEC)=-15776.498 | | E(HARM)=0.000 E(CDIH)=13.118 E(NCS )=0.000 E(NOE )=27.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.349 E(kin)=45.387 temperature=3.118 | | Etotal =55.149 grad(E)=0.378 E(BOND)=33.804 E(ANGL)=41.204 | | E(DIHE)=13.586 E(IMPR)=8.470 E(VDW )=33.978 E(ELEC)=49.044 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=4.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1577.915 E(kin)=6932.122 temperature=476.167 | | Etotal =-8510.037 grad(E)=34.381 E(BOND)=2248.405 E(ANGL)=1940.919 | | E(DIHE)=2296.024 E(IMPR)=301.431 E(VDW )=316.123 E(ELEC)=-15654.608 | | E(HARM)=0.000 E(CDIH)=13.888 E(NCS )=0.000 E(NOE )=27.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.252 E(kin)=57.760 temperature=3.968 | | Etotal =161.369 grad(E)=0.453 E(BOND)=45.023 E(ANGL)=55.396 | | E(DIHE)=9.751 E(IMPR)=20.267 E(VDW )=41.210 E(ELEC)=115.894 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=5.319 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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 4884 SELRPN: 849 atoms have been selected out of 4884 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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 velocity [A/ps] : -0.00378 0.02273 0.04161 ang. mom. [amu A/ps] : 51213.71229 35957.52479-205670.32434 kin. ener. [Kcal/mol] : 0.66024 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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)=-1878.954 E(kin)=6582.920 temperature=452.181 | | Etotal =-8461.874 grad(E)=33.457 E(BOND)=2246.289 E(ANGL)=1930.757 | | E(DIHE)=2327.833 E(IMPR)=410.742 E(VDW )=339.364 E(ELEC)=-15763.477 | | E(HARM)=0.000 E(CDIH)=13.131 E(NCS )=0.000 E(NOE )=33.486 | | 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 578345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2325.893 E(kin)=6542.853 temperature=449.429 | | Etotal =-8868.746 grad(E)=32.738 E(BOND)=2149.221 E(ANGL)=1821.483 | | E(DIHE)=2292.471 E(IMPR)=314.517 E(VDW )=233.446 E(ELEC)=-15717.388 | | E(HARM)=0.000 E(CDIH)=16.343 E(NCS )=0.000 E(NOE )=21.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2147.843 E(kin)=6604.597 temperature=453.670 | | Etotal =-8752.440 grad(E)=33.242 E(BOND)=2149.264 E(ANGL)=1869.450 | | E(DIHE)=2311.276 E(IMPR)=335.199 E(VDW )=271.613 E(ELEC)=-15729.988 | | E(HARM)=0.000 E(CDIH)=13.336 E(NCS )=0.000 E(NOE )=27.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.545 E(kin)=58.399 temperature=4.011 | | Etotal =127.775 grad(E)=0.453 E(BOND)=46.380 E(ANGL)=65.707 | | E(DIHE)=12.861 E(IMPR)=26.265 E(VDW )=37.429 E(ELEC)=45.576 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=3.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2453.327 E(kin)=6508.672 temperature=447.081 | | Etotal =-8961.999 grad(E)=32.998 E(BOND)=2163.713 E(ANGL)=1815.182 | | E(DIHE)=2323.562 E(IMPR)=298.301 E(VDW )=341.796 E(ELEC)=-15935.771 | | E(HARM)=0.000 E(CDIH)=9.204 E(NCS )=0.000 E(NOE )=22.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2363.199 E(kin)=6566.820 temperature=451.075 | | Etotal =-8930.018 grad(E)=32.997 E(BOND)=2136.747 E(ANGL)=1823.897 | | E(DIHE)=2305.149 E(IMPR)=318.653 E(VDW )=298.955 E(ELEC)=-15849.950 | | E(HARM)=0.000 E(CDIH)=12.560 E(NCS )=0.000 E(NOE )=23.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.996 E(kin)=42.375 temperature=2.911 | | Etotal =72.565 grad(E)=0.295 E(BOND)=26.132 E(ANGL)=37.754 | | E(DIHE)=10.668 E(IMPR)=7.194 E(VDW )=27.567 E(ELEC)=80.268 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=4.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2255.521 E(kin)=6585.708 temperature=452.372 | | Etotal =-8841.229 grad(E)=33.119 E(BOND)=2143.005 E(ANGL)=1846.674 | | E(DIHE)=2308.213 E(IMPR)=326.926 E(VDW )=285.284 E(ELEC)=-15789.969 | | E(HARM)=0.000 E(CDIH)=12.948 E(NCS )=0.000 E(NOE )=25.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.510 E(kin)=54.404 temperature=3.737 | | Etotal =136.673 grad(E)=0.402 E(BOND)=38.160 E(ANGL)=58.225 | | E(DIHE)=12.206 E(IMPR)=20.958 E(VDW )=35.600 E(ELEC)=88.644 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=4.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2545.794 E(kin)=6563.264 temperature=450.831 | | Etotal =-9109.057 grad(E)=32.497 E(BOND)=2103.212 E(ANGL)=1815.506 | | E(DIHE)=2293.547 E(IMPR)=328.884 E(VDW )=332.558 E(ELEC)=-16016.541 | | E(HARM)=0.000 E(CDIH)=10.168 E(NCS )=0.000 E(NOE )=23.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2483.309 E(kin)=6562.983 temperature=450.811 | | Etotal =-9046.292 grad(E)=32.858 E(BOND)=2125.058 E(ANGL)=1822.983 | | E(DIHE)=2281.794 E(IMPR)=326.663 E(VDW )=398.500 E(ELEC)=-16041.591 | | E(HARM)=0.000 E(CDIH)=10.222 E(NCS )=0.000 E(NOE )=30.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.279 E(kin)=38.430 temperature=2.640 | | Etotal =57.744 grad(E)=0.236 E(BOND)=29.837 E(ANGL)=22.255 | | E(DIHE)=16.258 E(IMPR)=12.078 E(VDW )=39.336 E(ELEC)=57.940 | | E(HARM)=0.000 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=4.720 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2331.450 E(kin)=6578.133 temperature=451.852 | | Etotal =-8909.583 grad(E)=33.032 E(BOND)=2137.023 E(ANGL)=1838.777 | | E(DIHE)=2299.406 E(IMPR)=326.838 E(VDW )=323.023 E(ELEC)=-15873.843 | | E(HARM)=0.000 E(CDIH)=12.039 E(NCS )=0.000 E(NOE )=27.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.794 E(kin)=50.796 temperature=3.489 | | Etotal =151.357 grad(E)=0.376 E(BOND)=36.594 E(ANGL)=50.496 | | E(DIHE)=18.508 E(IMPR)=18.479 E(VDW )=64.878 E(ELEC)=142.924 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=4.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2556.508 E(kin)=6613.204 temperature=454.261 | | Etotal =-9169.712 grad(E)=32.596 E(BOND)=2113.207 E(ANGL)=1815.828 | | E(DIHE)=2289.875 E(IMPR)=317.905 E(VDW )=482.498 E(ELEC)=-16224.897 | | E(HARM)=0.000 E(CDIH)=9.905 E(NCS )=0.000 E(NOE )=25.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2554.924 E(kin)=6554.459 temperature=450.226 | | Etotal =-9109.383 grad(E)=32.843 E(BOND)=2122.825 E(ANGL)=1818.752 | | E(DIHE)=2290.132 E(IMPR)=322.354 E(VDW )=417.272 E(ELEC)=-16122.243 | | E(HARM)=0.000 E(CDIH)=11.960 E(NCS )=0.000 E(NOE )=29.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.452 E(kin)=41.142 temperature=2.826 | | Etotal =44.737 grad(E)=0.290 E(BOND)=30.757 E(ANGL)=28.005 | | E(DIHE)=7.223 E(IMPR)=9.779 E(VDW )=68.090 E(ELEC)=72.897 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=6.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2387.319 E(kin)=6572.215 temperature=451.445 | | Etotal =-8959.533 grad(E)=32.985 E(BOND)=2133.473 E(ANGL)=1833.771 | | E(DIHE)=2297.088 E(IMPR)=325.717 E(VDW )=346.585 E(ELEC)=-15935.943 | | E(HARM)=0.000 E(CDIH)=12.020 E(NCS )=0.000 E(NOE )=27.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.510 E(kin)=49.633 temperature=3.409 | | Etotal =158.642 grad(E)=0.366 E(BOND)=35.758 E(ANGL)=46.730 | | E(DIHE)=16.914 E(IMPR)=16.845 E(VDW )=77.340 E(ELEC)=167.983 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=5.465 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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 4884 SELRPN: 849 atoms have been selected out of 4884 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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 velocity [A/ps] : 0.06469 -0.00339 -0.05241 ang. mom. [amu A/ps] : 63532.23327 424413.24413 -33079.76523 kin. ener. [Kcal/mol] : 2.02637 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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)=-2748.356 E(kin)=6274.914 temperature=431.024 | | Etotal =-9023.271 grad(E)=32.286 E(BOND)=2074.538 E(ANGL)=1873.777 | | E(DIHE)=2289.875 E(IMPR)=445.067 E(VDW )=482.498 E(ELEC)=-16224.897 | | E(HARM)=0.000 E(CDIH)=9.905 E(NCS )=0.000 E(NOE )=25.966 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3261.694 E(kin)=6221.238 temperature=427.337 | | Etotal =-9482.932 grad(E)=31.473 E(BOND)=1992.897 E(ANGL)=1675.886 | | E(DIHE)=2256.955 E(IMPR)=365.740 E(VDW )=281.878 E(ELEC)=-16098.176 | | E(HARM)=0.000 E(CDIH)=13.687 E(NCS )=0.000 E(NOE )=28.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3009.123 E(kin)=6248.301 temperature=429.196 | | Etotal =-9257.424 grad(E)=32.338 E(BOND)=2066.741 E(ANGL)=1752.975 | | E(DIHE)=2286.790 E(IMPR)=358.624 E(VDW )=377.587 E(ELEC)=-16141.058 | | E(HARM)=0.000 E(CDIH)=12.776 E(NCS )=0.000 E(NOE )=28.140 | | 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 50 steps ----------------------- | E(kin)+E(total)=155.546 E(kin)=49.984 temperature=3.433 | | Etotal =157.981 grad(E)=0.466 E(BOND)=48.984 E(ANGL)=57.074 | | E(DIHE)=9.784 E(IMPR)=30.226 E(VDW )=54.921 E(ELEC)=51.673 | | E(HARM)=0.000 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=3.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3349.826 E(kin)=6196.774 temperature=425.656 | | Etotal =-9546.600 grad(E)=31.807 E(BOND)=1969.269 E(ANGL)=1754.733 | | E(DIHE)=2267.697 E(IMPR)=333.284 E(VDW )=411.274 E(ELEC)=-16308.423 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=20.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3305.499 E(kin)=6198.860 temperature=425.800 | | Etotal =-9504.359 grad(E)=32.017 E(BOND)=2027.859 E(ANGL)=1697.487 | | E(DIHE)=2265.033 E(IMPR)=325.036 E(VDW )=344.352 E(ELEC)=-16199.549 | | E(HARM)=0.000 E(CDIH)=8.417 E(NCS )=0.000 E(NOE )=27.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.655 E(kin)=34.399 temperature=2.363 | | Etotal =48.536 grad(E)=0.298 E(BOND)=27.835 E(ANGL)=39.831 | | E(DIHE)=4.152 E(IMPR)=17.346 E(VDW )=29.093 E(ELEC)=55.060 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=2.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3157.311 E(kin)=6223.580 temperature=427.498 | | Etotal =-9380.891 grad(E)=32.177 E(BOND)=2047.300 E(ANGL)=1725.231 | | E(DIHE)=2275.912 E(IMPR)=341.830 E(VDW )=360.970 E(ELEC)=-16170.303 | | E(HARM)=0.000 E(CDIH)=10.596 E(NCS )=0.000 E(NOE )=27.573 | | 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 100 steps ----------------------- | E(kin)+E(total)=186.357 E(kin)=49.517 temperature=3.401 | | Etotal =170.003 grad(E)=0.423 E(BOND)=44.329 E(ANGL)=56.495 | | E(DIHE)=13.223 E(IMPR)=29.821 E(VDW )=46.984 E(ELEC)=60.878 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=3.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3415.940 E(kin)=6196.628 temperature=425.646 | | Etotal =-9612.568 grad(E)=32.035 E(BOND)=2033.657 E(ANGL)=1665.496 | | E(DIHE)=2282.934 E(IMPR)=325.386 E(VDW )=400.200 E(ELEC)=-16362.532 | | E(HARM)=0.000 E(CDIH)=11.593 E(NCS )=0.000 E(NOE )=30.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3383.146 E(kin)=6195.975 temperature=425.601 | | Etotal =-9579.121 grad(E)=31.915 E(BOND)=2027.809 E(ANGL)=1705.997 | | E(DIHE)=2275.647 E(IMPR)=324.028 E(VDW )=385.511 E(ELEC)=-16337.970 | | E(HARM)=0.000 E(CDIH)=10.718 E(NCS )=0.000 E(NOE )=29.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.373 E(kin)=33.351 temperature=2.291 | | Etotal =42.695 grad(E)=0.258 E(BOND)=30.532 E(ANGL)=38.413 | | E(DIHE)=5.040 E(IMPR)=9.339 E(VDW )=18.739 E(ELEC)=20.727 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=2.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3232.589 E(kin)=6214.379 temperature=426.866 | | Etotal =-9446.968 grad(E)=32.090 E(BOND)=2040.803 E(ANGL)=1718.820 | | E(DIHE)=2275.823 E(IMPR)=335.896 E(VDW )=369.150 E(ELEC)=-16226.192 | | E(HARM)=0.000 E(CDIH)=10.637 E(NCS )=0.000 E(NOE )=28.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.426 E(kin)=46.634 temperature=3.203 | | Etotal =169.137 grad(E)=0.396 E(BOND)=41.294 E(ANGL)=51.979 | | E(DIHE)=11.182 E(IMPR)=26.313 E(VDW )=41.504 E(ELEC)=94.133 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=3.002 | | 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 586496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3453.296 E(kin)=6128.431 temperature=420.962 | | Etotal =-9581.727 grad(E)=31.924 E(BOND)=2034.880 E(ANGL)=1735.142 | | E(DIHE)=2286.356 E(IMPR)=339.910 E(VDW )=478.725 E(ELEC)=-16498.150 | | E(HARM)=0.000 E(CDIH)=7.007 E(NCS )=0.000 E(NOE )=34.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3416.177 E(kin)=6189.626 temperature=425.165 | | Etotal =-9605.803 grad(E)=31.874 E(BOND)=2028.630 E(ANGL)=1688.870 | | E(DIHE)=2286.267 E(IMPR)=330.784 E(VDW )=417.798 E(ELEC)=-16399.974 | | E(HARM)=0.000 E(CDIH)=8.944 E(NCS )=0.000 E(NOE )=32.877 | | 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)=26.412 E(kin)=41.173 temperature=2.828 | | Etotal =44.999 grad(E)=0.150 E(BOND)=28.994 E(ANGL)=29.694 | | E(DIHE)=7.672 E(IMPR)=10.726 E(VDW )=51.137 E(ELEC)=80.206 | | E(HARM)=0.000 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=2.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3278.486 E(kin)=6208.190 temperature=426.441 | | Etotal =-9486.677 grad(E)=32.036 E(BOND)=2037.760 E(ANGL)=1711.333 | | E(DIHE)=2278.434 E(IMPR)=334.618 E(VDW )=381.312 E(ELEC)=-16269.638 | | E(HARM)=0.000 E(CDIH)=10.214 E(NCS )=0.000 E(NOE )=29.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=180.444 E(kin)=46.581 temperature=3.200 | | Etotal =163.377 grad(E)=0.363 E(BOND)=38.947 E(ANGL)=49.143 | | E(DIHE)=11.355 E(IMPR)=23.514 E(VDW )=48.882 E(ELEC)=117.969 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=3.646 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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 4884 SELRPN: 849 atoms have been selected out of 4884 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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 velocity [A/ps] : -0.02777 0.00599 -0.00570 ang. mom. [amu A/ps] : -46037.80995 27273.77752 -13967.13568 kin. ener. [Kcal/mol] : 0.24505 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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)=-3593.479 E(kin)=5837.389 temperature=400.970 | | Etotal =-9430.868 grad(E)=31.721 E(BOND)=1998.983 E(ANGL)=1785.934 | | E(DIHE)=2286.356 E(IMPR)=475.874 E(VDW )=478.725 E(ELEC)=-16498.150 | | E(HARM)=0.000 E(CDIH)=7.007 E(NCS )=0.000 E(NOE )=34.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4114.803 E(kin)=5866.073 temperature=402.941 | | Etotal =-9980.877 grad(E)=30.919 E(BOND)=1950.386 E(ANGL)=1605.653 | | E(DIHE)=2271.362 E(IMPR)=354.841 E(VDW )=427.568 E(ELEC)=-16623.414 | | E(HARM)=0.000 E(CDIH)=8.025 E(NCS )=0.000 E(NOE )=24.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3898.431 E(kin)=5888.054 temperature=404.450 | | Etotal =-9786.486 grad(E)=31.411 E(BOND)=1984.149 E(ANGL)=1671.293 | | E(DIHE)=2275.454 E(IMPR)=383.650 E(VDW )=469.465 E(ELEC)=-16614.603 | | E(HARM)=0.000 E(CDIH)=9.326 E(NCS )=0.000 E(NOE )=34.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.961 E(kin)=51.216 temperature=3.518 | | Etotal =166.128 grad(E)=0.338 E(BOND)=43.596 E(ANGL)=56.035 | | E(DIHE)=8.216 E(IMPR)=29.655 E(VDW )=42.441 E(ELEC)=63.567 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=4.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4256.348 E(kin)=5739.941 temperature=394.276 | | Etotal =-9996.289 grad(E)=30.812 E(BOND)=1971.685 E(ANGL)=1620.129 | | E(DIHE)=2238.617 E(IMPR)=333.525 E(VDW )=571.389 E(ELEC)=-16772.630 | | E(HARM)=0.000 E(CDIH)=8.783 E(NCS )=0.000 E(NOE )=32.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4149.237 E(kin)=5836.835 temperature=400.932 | | Etotal =-9986.073 grad(E)=31.128 E(BOND)=1958.683 E(ANGL)=1647.684 | | E(DIHE)=2260.472 E(IMPR)=335.317 E(VDW )=461.994 E(ELEC)=-16690.119 | | E(HARM)=0.000 E(CDIH)=10.295 E(NCS )=0.000 E(NOE )=29.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.155 E(kin)=59.220 temperature=4.068 | | Etotal =97.948 grad(E)=0.282 E(BOND)=41.408 E(ANGL)=30.859 | | E(DIHE)=12.706 E(IMPR)=21.360 E(VDW )=37.905 E(ELEC)=96.264 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=2.266 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4023.834 E(kin)=5862.445 temperature=402.691 | | Etotal =-9886.279 grad(E)=31.270 E(BOND)=1971.416 E(ANGL)=1659.488 | | E(DIHE)=2267.963 E(IMPR)=359.484 E(VDW )=465.729 E(ELEC)=-16652.361 | | E(HARM)=0.000 E(CDIH)=9.811 E(NCS )=0.000 E(NOE )=32.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.530 E(kin)=60.999 temperature=4.190 | | Etotal =168.982 grad(E)=0.342 E(BOND)=44.381 E(ANGL)=46.749 | | E(DIHE)=13.061 E(IMPR)=35.382 E(VDW )=40.410 E(ELEC)=89.885 | | E(HARM)=0.000 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=4.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4234.585 E(kin)=5836.844 temperature=400.933 | | Etotal =-10071.428 grad(E)=30.711 E(BOND)=1936.227 E(ANGL)=1589.946 | | E(DIHE)=2287.005 E(IMPR)=342.788 E(VDW )=553.778 E(ELEC)=-16805.036 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=18.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4215.780 E(kin)=5823.114 temperature=399.990 | | Etotal =-10038.894 grad(E)=31.061 E(BOND)=1941.202 E(ANGL)=1627.694 | | E(DIHE)=2260.310 E(IMPR)=335.730 E(VDW )=533.135 E(ELEC)=-16769.741 | | E(HARM)=0.000 E(CDIH)=7.571 E(NCS )=0.000 E(NOE )=25.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.298 E(kin)=46.200 temperature=3.173 | | Etotal =53.482 grad(E)=0.259 E(BOND)=37.764 E(ANGL)=32.884 | | E(DIHE)=8.940 E(IMPR)=11.041 E(VDW )=33.844 E(ELEC)=29.457 | | E(HARM)=0.000 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=4.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4087.816 E(kin)=5849.335 temperature=401.791 | | Etotal =-9937.151 grad(E)=31.200 E(BOND)=1961.345 E(ANGL)=1648.890 | | E(DIHE)=2265.412 E(IMPR)=351.566 E(VDW )=488.198 E(ELEC)=-16691.488 | | E(HARM)=0.000 E(CDIH)=9.064 E(NCS )=0.000 E(NOE )=29.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.193 E(kin)=59.463 temperature=4.084 | | Etotal =158.638 grad(E)=0.331 E(BOND)=44.625 E(ANGL)=45.189 | | E(DIHE)=12.385 E(IMPR)=31.632 E(VDW )=49.801 E(ELEC)=93.473 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=5.626 | | 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 587203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4272.917 E(kin)=5853.074 temperature=402.048 | | Etotal =-10125.991 grad(E)=30.802 E(BOND)=1934.229 E(ANGL)=1630.572 | | E(DIHE)=2268.738 E(IMPR)=339.705 E(VDW )=430.625 E(ELEC)=-16766.585 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=31.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4274.531 E(kin)=5829.051 temperature=400.397 | | Etotal =-10103.581 grad(E)=30.976 E(BOND)=1935.919 E(ANGL)=1615.647 | | E(DIHE)=2273.300 E(IMPR)=341.099 E(VDW )=444.109 E(ELEC)=-16750.933 | | E(HARM)=0.000 E(CDIH)=10.916 E(NCS )=0.000 E(NOE )=26.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.597 E(kin)=36.833 temperature=2.530 | | Etotal =35.890 grad(E)=0.258 E(BOND)=31.840 E(ANGL)=32.485 | | E(DIHE)=8.158 E(IMPR)=7.940 E(VDW )=57.165 E(ELEC)=60.807 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=3.260 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4134.495 E(kin)=5844.264 temperature=401.442 | | Etotal =-9978.759 grad(E)=31.144 E(BOND)=1954.988 E(ANGL)=1640.579 | | E(DIHE)=2267.384 E(IMPR)=348.949 E(VDW )=477.176 E(ELEC)=-16706.349 | | E(HARM)=0.000 E(CDIH)=9.527 E(NCS )=0.000 E(NOE )=28.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.464 E(kin)=55.391 temperature=3.805 | | Etotal =156.173 grad(E)=0.329 E(BOND)=43.223 E(ANGL)=44.750 | | E(DIHE)=11.972 E(IMPR)=28.049 E(VDW )=55.150 E(ELEC)=90.221 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=5.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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 4884 SELRPN: 849 atoms have been selected out of 4884 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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 velocity [A/ps] : -0.02265 0.06366 0.04990 ang. mom. [amu A/ps] : 40923.62635-209759.97896 -25814.74195 kin. ener. [Kcal/mol] : 2.05912 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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)=-4461.607 E(kin)=5508.830 temperature=378.401 | | Etotal =-9970.437 grad(E)=30.706 E(BOND)=1903.862 E(ANGL)=1680.611 | | E(DIHE)=2268.738 E(IMPR)=475.587 E(VDW )=430.625 E(ELEC)=-16766.585 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=31.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4876.916 E(kin)=5502.952 temperature=377.998 | | Etotal =-10379.868 grad(E)=29.947 E(BOND)=1862.685 E(ANGL)=1519.877 | | E(DIHE)=2286.222 E(IMPR)=337.549 E(VDW )=515.461 E(ELEC)=-16940.101 | | E(HARM)=0.000 E(CDIH)=9.877 E(NCS )=0.000 E(NOE )=28.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4736.036 E(kin)=5509.676 temperature=378.460 | | Etotal =-10245.711 grad(E)=30.430 E(BOND)=1898.071 E(ANGL)=1568.911 | | E(DIHE)=2281.582 E(IMPR)=367.005 E(VDW )=446.535 E(ELEC)=-16846.905 | | E(HARM)=0.000 E(CDIH)=10.212 E(NCS )=0.000 E(NOE )=28.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.986 E(kin)=53.037 temperature=3.643 | | Etotal =102.428 grad(E)=0.272 E(BOND)=33.073 E(ANGL)=44.821 | | E(DIHE)=5.745 E(IMPR)=30.629 E(VDW )=45.627 E(ELEC)=72.019 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=1.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5041.409 E(kin)=5446.228 temperature=374.101 | | Etotal =-10487.636 grad(E)=30.218 E(BOND)=1901.148 E(ANGL)=1570.642 | | E(DIHE)=2268.438 E(IMPR)=337.509 E(VDW )=524.581 E(ELEC)=-17133.375 | | E(HARM)=0.000 E(CDIH)=10.092 E(NCS )=0.000 E(NOE )=33.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4984.774 E(kin)=5479.060 temperature=376.357 | | Etotal =-10463.834 grad(E)=30.080 E(BOND)=1865.383 E(ANGL)=1533.847 | | E(DIHE)=2274.959 E(IMPR)=334.147 E(VDW )=507.320 E(ELEC)=-17017.159 | | E(HARM)=0.000 E(CDIH)=9.857 E(NCS )=0.000 E(NOE )=27.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.727 E(kin)=31.117 temperature=2.137 | | Etotal =47.550 grad(E)=0.207 E(BOND)=29.044 E(ANGL)=24.808 | | E(DIHE)=4.609 E(IMPR)=11.589 E(VDW )=25.630 E(ELEC)=66.042 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=3.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4860.405 E(kin)=5494.368 temperature=377.408 | | Etotal =-10354.773 grad(E)=30.255 E(BOND)=1881.727 E(ANGL)=1551.379 | | E(DIHE)=2278.270 E(IMPR)=350.576 E(VDW )=476.928 E(ELEC)=-16932.032 | | E(HARM)=0.000 E(CDIH)=10.034 E(NCS )=0.000 E(NOE )=28.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.335 E(kin)=46.097 temperature=3.166 | | Etotal =135.169 grad(E)=0.299 E(BOND)=35.154 E(ANGL)=40.243 | | E(DIHE)=6.172 E(IMPR)=28.392 E(VDW )=47.886 E(ELEC)=109.639 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=2.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5059.185 E(kin)=5490.407 temperature=377.136 | | Etotal =-10549.592 grad(E)=29.873 E(BOND)=1834.039 E(ANGL)=1541.391 | | E(DIHE)=2277.390 E(IMPR)=340.757 E(VDW )=522.334 E(ELEC)=-17099.346 | | E(HARM)=0.000 E(CDIH)=11.646 E(NCS )=0.000 E(NOE )=22.197 | | 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)=-5046.933 E(kin)=5462.414 temperature=375.213 | | Etotal =-10509.347 grad(E)=29.987 E(BOND)=1863.289 E(ANGL)=1535.949 | | E(DIHE)=2270.926 E(IMPR)=343.130 E(VDW )=556.602 E(ELEC)=-17118.336 | | E(HARM)=0.000 E(CDIH)=9.531 E(NCS )=0.000 E(NOE )=29.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.187 E(kin)=33.604 temperature=2.308 | | Etotal =36.017 grad(E)=0.190 E(BOND)=30.247 E(ANGL)=22.200 | | E(DIHE)=9.215 E(IMPR)=11.163 E(VDW )=20.816 E(ELEC)=29.722 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=4.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4922.581 E(kin)=5483.716 temperature=376.676 | | Etotal =-10406.297 grad(E)=30.166 E(BOND)=1875.581 E(ANGL)=1546.236 | | E(DIHE)=2275.822 E(IMPR)=348.094 E(VDW )=503.486 E(ELEC)=-16994.133 | | E(HARM)=0.000 E(CDIH)=9.867 E(NCS )=0.000 E(NOE )=28.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.357 E(kin)=44.944 temperature=3.087 | | Etotal =133.875 grad(E)=0.296 E(BOND)=34.704 E(ANGL)=36.012 | | E(DIHE)=8.105 E(IMPR)=24.316 E(VDW )=55.532 E(ELEC)=126.576 | | E(HARM)=0.000 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=3.521 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5046.475 E(kin)=5470.379 temperature=375.760 | | Etotal =-10516.854 grad(E)=30.447 E(BOND)=1836.252 E(ANGL)=1542.843 | | E(DIHE)=2301.807 E(IMPR)=340.796 E(VDW )=601.816 E(ELEC)=-17186.205 | | E(HARM)=0.000 E(CDIH)=12.978 E(NCS )=0.000 E(NOE )=32.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5076.589 E(kin)=5458.713 temperature=374.959 | | Etotal =-10535.302 grad(E)=29.930 E(BOND)=1859.339 E(ANGL)=1528.011 | | E(DIHE)=2286.869 E(IMPR)=338.016 E(VDW )=594.309 E(ELEC)=-17182.472 | | E(HARM)=0.000 E(CDIH)=9.781 E(NCS )=0.000 E(NOE )=30.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.368 E(kin)=33.205 temperature=2.281 | | Etotal =35.610 grad(E)=0.309 E(BOND)=28.303 E(ANGL)=23.559 | | E(DIHE)=7.571 E(IMPR)=10.766 E(VDW )=32.304 E(ELEC)=38.764 | | E(HARM)=0.000 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=3.833 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4961.083 E(kin)=5477.466 temperature=376.247 | | Etotal =-10438.548 grad(E)=30.107 E(BOND)=1871.520 E(ANGL)=1541.679 | | E(DIHE)=2278.584 E(IMPR)=345.574 E(VDW )=526.192 E(ELEC)=-17041.218 | | E(HARM)=0.000 E(CDIH)=9.845 E(NCS )=0.000 E(NOE )=29.274 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.312 E(kin)=43.679 temperature=3.000 | | Etotal =129.920 grad(E)=0.316 E(BOND)=33.956 E(ANGL)=34.259 | | E(DIHE)=9.299 E(IMPR)=22.169 E(VDW )=64.190 E(ELEC)=137.995 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=3.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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 4884 SELRPN: 849 atoms have been selected out of 4884 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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 velocity [A/ps] : 0.02054 -0.01101 -0.03173 ang. mom. [amu A/ps] : 121176.60411-215303.82028-252237.45859 kin. ener. [Kcal/mol] : 0.45224 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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)=-5318.469 E(kin)=5045.473 temperature=346.574 | | Etotal =-10363.942 grad(E)=30.443 E(BOND)=1806.937 E(ANGL)=1588.751 | | E(DIHE)=2301.807 E(IMPR)=477.115 E(VDW )=601.816 E(ELEC)=-17186.205 | | E(HARM)=0.000 E(CDIH)=12.978 E(NCS )=0.000 E(NOE )=32.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5800.489 E(kin)=5096.711 temperature=350.093 | | Etotal =-10897.201 grad(E)=29.161 E(BOND)=1755.659 E(ANGL)=1486.566 | | E(DIHE)=2266.871 E(IMPR)=317.719 E(VDW )=523.375 E(ELEC)=-17286.424 | | E(HARM)=0.000 E(CDIH)=10.134 E(NCS )=0.000 E(NOE )=28.900 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5582.734 E(kin)=5155.052 temperature=354.101 | | Etotal =-10737.786 grad(E)=29.445 E(BOND)=1789.694 E(ANGL)=1486.215 | | E(DIHE)=2282.701 E(IMPR)=352.779 E(VDW )=564.459 E(ELEC)=-17255.335 | | E(HARM)=0.000 E(CDIH)=10.644 E(NCS )=0.000 E(NOE )=31.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.827 E(kin)=45.466 temperature=3.123 | | Etotal =125.850 grad(E)=0.372 E(BOND)=37.068 E(ANGL)=37.195 | | E(DIHE)=10.021 E(IMPR)=35.265 E(VDW )=21.932 E(ELEC)=38.545 | | E(HARM)=0.000 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=2.853 | | 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 595551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5932.250 E(kin)=5207.110 temperature=357.676 | | Etotal =-11139.360 grad(E)=28.675 E(BOND)=1746.281 E(ANGL)=1391.593 | | E(DIHE)=2269.722 E(IMPR)=324.154 E(VDW )=628.307 E(ELEC)=-17536.159 | | E(HARM)=0.000 E(CDIH)=11.671 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5845.603 E(kin)=5113.745 temperature=351.263 | | Etotal =-10959.348 grad(E)=29.072 E(BOND)=1762.348 E(ANGL)=1440.951 | | E(DIHE)=2269.709 E(IMPR)=339.158 E(VDW )=571.262 E(ELEC)=-17380.564 | | E(HARM)=0.000 E(CDIH)=11.308 E(NCS )=0.000 E(NOE )=26.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.092 E(kin)=43.177 temperature=2.966 | | Etotal =65.545 grad(E)=0.385 E(BOND)=35.570 E(ANGL)=35.622 | | E(DIHE)=4.958 E(IMPR)=13.218 E(VDW )=59.821 E(ELEC)=98.696 | | E(HARM)=0.000 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=2.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5714.168 E(kin)=5134.398 temperature=352.682 | | Etotal =-10848.567 grad(E)=29.259 E(BOND)=1776.021 E(ANGL)=1463.583 | | E(DIHE)=2276.205 E(IMPR)=345.968 E(VDW )=567.860 E(ELEC)=-17317.949 | | E(HARM)=0.000 E(CDIH)=10.976 E(NCS )=0.000 E(NOE )=28.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.660 E(kin)=48.911 temperature=3.360 | | Etotal =149.465 grad(E)=0.422 E(BOND)=38.815 E(ANGL)=42.877 | | E(DIHE)=10.232 E(IMPR)=27.488 E(VDW )=45.181 E(ELEC)=97.642 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=3.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6011.470 E(kin)=5127.916 temperature=352.237 | | Etotal =-11139.386 grad(E)=28.650 E(BOND)=1755.574 E(ANGL)=1399.863 | | E(DIHE)=2277.749 E(IMPR)=307.676 E(VDW )=686.441 E(ELEC)=-17607.450 | | E(HARM)=0.000 E(CDIH)=14.873 E(NCS )=0.000 E(NOE )=25.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6007.886 E(kin)=5103.524 temperature=350.561 | | Etotal =-11111.410 grad(E)=28.843 E(BOND)=1746.607 E(ANGL)=1429.266 | | E(DIHE)=2268.016 E(IMPR)=320.078 E(VDW )=619.772 E(ELEC)=-17533.613 | | E(HARM)=0.000 E(CDIH)=9.558 E(NCS )=0.000 E(NOE )=28.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.853 E(kin)=42.372 temperature=2.911 | | Etotal =42.252 grad(E)=0.282 E(BOND)=38.595 E(ANGL)=31.676 | | E(DIHE)=7.328 E(IMPR)=12.176 E(VDW )=33.355 E(ELEC)=34.066 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=3.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5812.074 E(kin)=5124.107 temperature=351.975 | | Etotal =-10936.181 grad(E)=29.120 E(BOND)=1766.217 E(ANGL)=1452.144 | | E(DIHE)=2273.476 E(IMPR)=337.338 E(VDW )=585.164 E(ELEC)=-17389.837 | | E(HARM)=0.000 E(CDIH)=10.504 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=193.003 E(kin)=49.042 temperature=3.369 | | Etotal =175.615 grad(E)=0.429 E(BOND)=41.148 E(ANGL)=42.682 | | E(DIHE)=10.130 E(IMPR)=26.497 E(VDW )=48.276 E(ELEC)=130.685 | | E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=3.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6024.101 E(kin)=5166.971 temperature=354.919 | | Etotal =-11191.072 grad(E)=28.398 E(BOND)=1748.800 E(ANGL)=1383.382 | | E(DIHE)=2262.817 E(IMPR)=321.457 E(VDW )=616.254 E(ELEC)=-17561.194 | | E(HARM)=0.000 E(CDIH)=6.846 E(NCS )=0.000 E(NOE )=30.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6025.416 E(kin)=5097.498 temperature=350.147 | | Etotal =-11122.914 grad(E)=28.803 E(BOND)=1749.200 E(ANGL)=1420.170 | | E(DIHE)=2275.335 E(IMPR)=326.128 E(VDW )=652.408 E(ELEC)=-17585.504 | | E(HARM)=0.000 E(CDIH)=10.080 E(NCS )=0.000 E(NOE )=29.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.284 E(kin)=41.178 temperature=2.829 | | Etotal =47.067 grad(E)=0.317 E(BOND)=33.651 E(ANGL)=26.667 | | E(DIHE)=6.164 E(IMPR)=17.677 E(VDW )=22.393 E(ELEC)=45.731 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=5.353 | | E(COUP)=0.000 E(CARB)=0.000 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)=-5865.410 E(kin)=5117.455 temperature=351.518 | | Etotal =-10982.864 grad(E)=29.041 E(BOND)=1761.962 E(ANGL)=1444.150 | | E(DIHE)=2273.941 E(IMPR)=334.536 E(VDW )=601.975 E(ELEC)=-17438.754 | | E(HARM)=0.000 E(CDIH)=10.398 E(NCS )=0.000 E(NOE )=28.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=191.427 E(kin)=48.585 temperature=3.337 | | Etotal =173.846 grad(E)=0.426 E(BOND)=40.091 E(ANGL)=41.663 | | E(DIHE)=9.333 E(IMPR)=25.065 E(VDW )=52.165 E(ELEC)=143.214 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=4.061 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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 4884 SELRPN: 849 atoms have been selected out of 4884 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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 velocity [A/ps] : -0.02345 -0.01537 -0.02754 ang. mom. [amu A/ps] : 196284.63609 238886.31730 19105.35954 kin. ener. [Kcal/mol] : 0.45075 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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)=-6267.279 E(kin)=4781.260 temperature=328.425 | | Etotal =-11048.539 grad(E)=28.499 E(BOND)=1717.256 E(ANGL)=1428.875 | | E(DIHE)=2262.817 E(IMPR)=450.040 E(VDW )=616.254 E(ELEC)=-17561.194 | | E(HARM)=0.000 E(CDIH)=6.846 E(NCS )=0.000 E(NOE )=30.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6626.476 E(kin)=4756.809 temperature=326.745 | | Etotal =-11383.285 grad(E)=27.762 E(BOND)=1680.627 E(ANGL)=1346.486 | | E(DIHE)=2271.388 E(IMPR)=304.174 E(VDW )=608.436 E(ELEC)=-17639.422 | | E(HARM)=0.000 E(CDIH)=13.270 E(NCS )=0.000 E(NOE )=31.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6479.037 E(kin)=4774.622 temperature=327.969 | | Etotal =-11253.658 grad(E)=28.270 E(BOND)=1710.116 E(ANGL)=1381.009 | | E(DIHE)=2274.531 E(IMPR)=327.295 E(VDW )=568.083 E(ELEC)=-17553.171 | | E(HARM)=0.000 E(CDIH)=8.628 E(NCS )=0.000 E(NOE )=29.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.006 E(kin)=21.574 temperature=1.482 | | Etotal =89.101 grad(E)=0.204 E(BOND)=30.687 E(ANGL)=21.640 | | E(DIHE)=6.372 E(IMPR)=31.970 E(VDW )=28.950 E(ELEC)=40.487 | | E(HARM)=0.000 E(CDIH)=3.489 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 600961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6799.953 E(kin)=4749.677 temperature=326.255 | | Etotal =-11549.630 grad(E)=27.641 E(BOND)=1710.178 E(ANGL)=1312.625 | | E(DIHE)=2270.850 E(IMPR)=316.794 E(VDW )=701.487 E(ELEC)=-17896.674 | | E(HARM)=0.000 E(CDIH)=6.640 E(NCS )=0.000 E(NOE )=28.469 | | 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)=-6711.962 E(kin)=4753.056 temperature=326.487 | | Etotal =-11465.018 grad(E)=27.916 E(BOND)=1676.712 E(ANGL)=1332.474 | | E(DIHE)=2267.650 E(IMPR)=306.819 E(VDW )=642.192 E(ELEC)=-17731.329 | | E(HARM)=0.000 E(CDIH)=9.277 E(NCS )=0.000 E(NOE )=31.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.339 E(kin)=24.702 temperature=1.697 | | Etotal =59.561 grad(E)=0.187 E(BOND)=26.468 E(ANGL)=23.595 | | E(DIHE)=5.272 E(IMPR)=13.022 E(VDW )=30.557 E(ELEC)=72.450 | | E(HARM)=0.000 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=3.882 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6595.499 E(kin)=4763.839 temperature=327.228 | | Etotal =-11359.338 grad(E)=28.093 E(BOND)=1693.414 E(ANGL)=1356.742 | | E(DIHE)=2271.091 E(IMPR)=317.057 E(VDW )=605.137 E(ELEC)=-17642.250 | | E(HARM)=0.000 E(CDIH)=8.952 E(NCS )=0.000 E(NOE )=30.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.828 E(kin)=25.575 temperature=1.757 | | Etotal =130.044 grad(E)=0.264 E(BOND)=33.167 E(ANGL)=33.188 | | E(DIHE)=6.785 E(IMPR)=26.470 E(VDW )=47.528 E(ELEC)=106.673 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=3.323 | | 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 603019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6742.951 E(kin)=4756.337 temperature=326.713 | | Etotal =-11499.288 grad(E)=27.844 E(BOND)=1700.797 E(ANGL)=1271.537 | | E(DIHE)=2280.764 E(IMPR)=307.868 E(VDW )=562.209 E(ELEC)=-17668.745 | | E(HARM)=0.000 E(CDIH)=13.919 E(NCS )=0.000 E(NOE )=32.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6793.151 E(kin)=4724.867 temperature=324.551 | | Etotal =-11518.018 grad(E)=27.783 E(BOND)=1669.610 E(ANGL)=1336.171 | | E(DIHE)=2284.614 E(IMPR)=304.095 E(VDW )=601.129 E(ELEC)=-17751.761 | | E(HARM)=0.000 E(CDIH)=8.083 E(NCS )=0.000 E(NOE )=30.041 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.876 E(kin)=30.859 temperature=2.120 | | Etotal =44.170 grad(E)=0.125 E(BOND)=24.357 E(ANGL)=25.173 | | E(DIHE)=5.586 E(IMPR)=11.066 E(VDW )=59.416 E(ELEC)=85.816 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=3.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6661.383 E(kin)=4750.848 temperature=326.336 | | Etotal =-11412.232 grad(E)=27.990 E(BOND)=1685.479 E(ANGL)=1349.885 | | E(DIHE)=2275.598 E(IMPR)=312.736 E(VDW )=603.801 E(ELEC)=-17678.754 | | E(HARM)=0.000 E(CDIH)=8.663 E(NCS )=0.000 E(NOE )=30.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.399 E(kin)=33.030 temperature=2.269 | | Etotal =132.363 grad(E)=0.270 E(BOND)=32.512 E(ANGL)=32.242 | | E(DIHE)=9.040 E(IMPR)=23.351 E(VDW )=51.829 E(ELEC)=112.721 | | E(HARM)=0.000 E(CDIH)=2.856 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 | ------------------------------------------------------------------------------- NBONDS: found 605326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6868.717 E(kin)=4744.269 temperature=325.884 | | Etotal =-11612.986 grad(E)=27.963 E(BOND)=1694.211 E(ANGL)=1296.014 | | E(DIHE)=2268.284 E(IMPR)=310.340 E(VDW )=630.497 E(ELEC)=-17860.795 | | E(HARM)=0.000 E(CDIH)=13.891 E(NCS )=0.000 E(NOE )=34.572 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6782.578 E(kin)=4747.084 temperature=326.077 | | Etotal =-11529.662 grad(E)=27.847 E(BOND)=1678.231 E(ANGL)=1336.324 | | E(DIHE)=2275.345 E(IMPR)=305.563 E(VDW )=604.112 E(ELEC)=-17769.666 | | E(HARM)=0.000 E(CDIH)=10.751 E(NCS )=0.000 E(NOE )=29.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.354 E(kin)=33.906 temperature=2.329 | | Etotal =61.644 grad(E)=0.278 E(BOND)=29.009 E(ANGL)=27.621 | | E(DIHE)=5.854 E(IMPR)=11.074 E(VDW )=18.096 E(ELEC)=54.347 | | E(HARM)=0.000 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=3.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6691.682 E(kin)=4749.907 temperature=326.271 | | Etotal =-11441.589 grad(E)=27.954 E(BOND)=1683.667 E(ANGL)=1346.494 | | E(DIHE)=2275.535 E(IMPR)=310.943 E(VDW )=603.879 E(ELEC)=-17701.482 | | E(HARM)=0.000 E(CDIH)=9.185 E(NCS )=0.000 E(NOE )=30.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.088 E(kin)=33.291 temperature=2.287 | | Etotal =129.134 grad(E)=0.279 E(BOND)=31.828 E(ANGL)=31.700 | | E(DIHE)=8.359 E(IMPR)=21.195 E(VDW )=45.789 E(ELEC)=108.709 | | E(HARM)=0.000 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=3.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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 4884 SELRPN: 849 atoms have been selected out of 4884 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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 velocity [A/ps] : -0.00595 0.01212 0.00114 ang. mom. [amu A/ps] : -11193.88476 34342.53079 -88853.01846 kin. ener. [Kcal/mol] : 0.05356 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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)=-7146.495 E(kin)=4330.908 temperature=297.490 | | Etotal =-11477.402 grad(E)=28.197 E(BOND)=1666.498 E(ANGL)=1338.120 | | E(DIHE)=2268.284 E(IMPR)=431.531 E(VDW )=630.497 E(ELEC)=-17860.795 | | E(HARM)=0.000 E(CDIH)=13.891 E(NCS )=0.000 E(NOE )=34.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7501.803 E(kin)=4379.669 temperature=300.839 | | Etotal =-11881.471 grad(E)=26.948 E(BOND)=1627.092 E(ANGL)=1232.067 | | E(DIHE)=2283.945 E(IMPR)=298.541 E(VDW )=654.970 E(ELEC)=-18015.097 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=31.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7356.908 E(kin)=4411.048 temperature=302.995 | | Etotal =-11767.956 grad(E)=27.136 E(BOND)=1610.883 E(ANGL)=1264.704 | | E(DIHE)=2275.392 E(IMPR)=313.977 E(VDW )=621.297 E(ELEC)=-17894.913 | | E(HARM)=0.000 E(CDIH)=7.778 E(NCS )=0.000 E(NOE )=32.926 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.727 E(kin)=33.012 temperature=2.268 | | Etotal =88.664 grad(E)=0.208 E(BOND)=31.507 E(ANGL)=22.158 | | E(DIHE)=5.658 E(IMPR)=30.312 E(VDW )=16.667 E(ELEC)=51.174 | | E(HARM)=0.000 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=1.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7570.599 E(kin)=4367.565 temperature=300.008 | | Etotal =-11938.164 grad(E)=26.780 E(BOND)=1631.341 E(ANGL)=1233.780 | | E(DIHE)=2265.635 E(IMPR)=311.180 E(VDW )=702.960 E(ELEC)=-18122.310 | | E(HARM)=0.000 E(CDIH)=7.029 E(NCS )=0.000 E(NOE )=32.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7533.682 E(kin)=4375.710 temperature=300.568 | | Etotal =-11909.392 grad(E)=26.846 E(BOND)=1592.145 E(ANGL)=1267.385 | | E(DIHE)=2273.491 E(IMPR)=305.885 E(VDW )=692.991 E(ELEC)=-18077.356 | | E(HARM)=0.000 E(CDIH)=7.050 E(NCS )=0.000 E(NOE )=29.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.564 E(kin)=31.088 temperature=2.135 | | Etotal =32.694 grad(E)=0.166 E(BOND)=34.838 E(ANGL)=18.867 | | E(DIHE)=7.903 E(IMPR)=9.390 E(VDW )=21.851 E(ELEC)=33.213 | | E(HARM)=0.000 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=2.970 | | E(COUP)=0.000 E(CARB)=0.000 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)=-7445.295 E(kin)=4393.379 temperature=301.781 | | Etotal =-11838.674 grad(E)=26.991 E(BOND)=1601.514 E(ANGL)=1266.045 | | E(DIHE)=2274.442 E(IMPR)=309.931 E(VDW )=657.144 E(ELEC)=-17986.134 | | E(HARM)=0.000 E(CDIH)=7.414 E(NCS )=0.000 E(NOE )=30.971 | | 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 100 steps ----------------------- | E(kin)+E(total)=114.045 E(kin)=36.611 temperature=2.515 | | Etotal =97.294 grad(E)=0.238 E(BOND)=34.510 E(ANGL)=20.622 | | E(DIHE)=6.938 E(IMPR)=22.801 E(VDW )=40.775 E(ELEC)=100.907 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=3.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7630.230 E(kin)=4399.332 temperature=302.190 | | Etotal =-12029.562 grad(E)=26.715 E(BOND)=1618.061 E(ANGL)=1234.526 | | E(DIHE)=2265.405 E(IMPR)=301.095 E(VDW )=804.389 E(ELEC)=-18291.830 | | E(HARM)=0.000 E(CDIH)=11.094 E(NCS )=0.000 E(NOE )=27.697 | | 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)=-7579.829 E(kin)=4375.567 temperature=300.558 | | Etotal =-11955.396 grad(E)=26.750 E(BOND)=1587.873 E(ANGL)=1239.528 | | E(DIHE)=2267.515 E(IMPR)=303.905 E(VDW )=772.600 E(ELEC)=-18167.352 | | E(HARM)=0.000 E(CDIH)=9.715 E(NCS )=0.000 E(NOE )=30.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.338 E(kin)=30.771 temperature=2.114 | | Etotal =38.448 grad(E)=0.127 E(BOND)=36.889 E(ANGL)=17.676 | | E(DIHE)=7.031 E(IMPR)=9.834 E(VDW )=31.786 E(ELEC)=55.817 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=4.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7490.139 E(kin)=4387.442 temperature=301.373 | | Etotal =-11877.581 grad(E)=26.910 E(BOND)=1596.967 E(ANGL)=1257.206 | | E(DIHE)=2272.133 E(IMPR)=307.923 E(VDW )=695.629 E(ELEC)=-18046.540 | | E(HARM)=0.000 E(CDIH)=8.181 E(NCS )=0.000 E(NOE )=30.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.215 E(kin)=35.773 temperature=2.457 | | Etotal =99.152 grad(E)=0.236 E(BOND)=35.902 E(ANGL)=23.322 | | E(DIHE)=7.696 E(IMPR)=19.669 E(VDW )=66.388 E(ELEC)=122.982 | | E(HARM)=0.000 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=3.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7618.239 E(kin)=4448.917 temperature=305.596 | | Etotal =-12067.157 grad(E)=26.671 E(BOND)=1622.299 E(ANGL)=1222.505 | | E(DIHE)=2294.154 E(IMPR)=267.579 E(VDW )=600.015 E(ELEC)=-18109.647 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=30.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7618.883 E(kin)=4367.572 temperature=300.008 | | Etotal =-11986.454 grad(E)=26.676 E(BOND)=1588.592 E(ANGL)=1245.115 | | E(DIHE)=2276.780 E(IMPR)=299.616 E(VDW )=720.701 E(ELEC)=-18152.681 | | E(HARM)=0.000 E(CDIH)=7.562 E(NCS )=0.000 E(NOE )=27.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.201 E(kin)=33.283 temperature=2.286 | | Etotal =42.777 grad(E)=0.162 E(BOND)=41.568 E(ANGL)=25.841 | | E(DIHE)=9.955 E(IMPR)=14.821 E(VDW )=49.228 E(ELEC)=55.625 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=2.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7522.325 E(kin)=4382.474 temperature=301.032 | | Etotal =-11904.800 grad(E)=26.852 E(BOND)=1594.873 E(ANGL)=1254.183 | | E(DIHE)=2273.295 E(IMPR)=305.846 E(VDW )=701.897 E(ELEC)=-18073.075 | | E(HARM)=0.000 E(CDIH)=8.026 E(NCS )=0.000 E(NOE )=30.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.861 E(kin)=36.204 temperature=2.487 | | Etotal =100.266 grad(E)=0.243 E(BOND)=37.574 E(ANGL)=24.542 | | E(DIHE)=8.559 E(IMPR)=18.921 E(VDW )=63.477 E(ELEC)=119.286 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=3.597 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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 4884 SELRPN: 849 atoms have been selected out of 4884 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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 velocity [A/ps] : 0.02466 0.04227 0.03311 ang. mom. [amu A/ps] : -6346.81263 89063.00945 -67662.99963 kin. ener. [Kcal/mol] : 1.01880 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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)=-8000.708 E(kin)=3966.350 temperature=272.449 | | Etotal =-11967.058 grad(E)=26.995 E(BOND)=1595.398 E(ANGL)=1263.884 | | E(DIHE)=2294.154 E(IMPR)=353.199 E(VDW )=600.015 E(ELEC)=-18109.647 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=30.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8348.803 E(kin)=4023.920 temperature=276.403 | | Etotal =-12372.722 grad(E)=25.835 E(BOND)=1530.794 E(ANGL)=1147.910 | | E(DIHE)=2291.672 E(IMPR)=281.804 E(VDW )=811.083 E(ELEC)=-18467.006 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=24.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8199.857 E(kin)=4046.534 temperature=277.956 | | Etotal =-12246.392 grad(E)=26.268 E(BOND)=1514.366 E(ANGL)=1182.815 | | E(DIHE)=2289.777 E(IMPR)=299.547 E(VDW )=679.184 E(ELEC)=-18247.448 | | E(HARM)=0.000 E(CDIH)=9.536 E(NCS )=0.000 E(NOE )=25.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.865 E(kin)=30.426 temperature=2.090 | | Etotal =100.795 grad(E)=0.276 E(BOND)=44.852 E(ANGL)=28.338 | | E(DIHE)=7.684 E(IMPR)=14.439 E(VDW )=60.983 E(ELEC)=120.589 | | E(HARM)=0.000 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=2.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8560.264 E(kin)=3990.777 temperature=274.126 | | Etotal =-12551.042 grad(E)=25.821 E(BOND)=1541.333 E(ANGL)=1116.138 | | E(DIHE)=2281.134 E(IMPR)=273.873 E(VDW )=797.215 E(ELEC)=-18603.352 | | E(HARM)=0.000 E(CDIH)=7.739 E(NCS )=0.000 E(NOE )=34.878 | | 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)=-8438.570 E(kin)=4028.789 temperature=276.737 | | Etotal =-12467.359 grad(E)=25.896 E(BOND)=1495.261 E(ANGL)=1144.712 | | E(DIHE)=2290.991 E(IMPR)=282.649 E(VDW )=805.062 E(ELEC)=-18521.978 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=27.117 | | 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)=71.420 E(kin)=24.603 temperature=1.690 | | Etotal =78.516 grad(E)=0.176 E(BOND)=39.520 E(ANGL)=21.630 | | E(DIHE)=6.219 E(IMPR)=11.105 E(VDW )=17.774 E(ELEC)=71.760 | | E(HARM)=0.000 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=4.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8319.214 E(kin)=4037.662 temperature=277.347 | | Etotal =-12356.875 grad(E)=26.082 E(BOND)=1504.813 E(ANGL)=1163.764 | | E(DIHE)=2290.384 E(IMPR)=291.098 E(VDW )=742.123 E(ELEC)=-18384.713 | | E(HARM)=0.000 E(CDIH)=9.181 E(NCS )=0.000 E(NOE )=26.474 | | 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 100 steps ----------------------- | E(kin)+E(total)=151.101 E(kin)=29.056 temperature=1.996 | | Etotal =142.719 grad(E)=0.297 E(BOND)=43.336 E(ANGL)=31.597 | | E(DIHE)=7.017 E(IMPR)=15.404 E(VDW )=77.322 E(ELEC)=169.373 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=3.850 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8507.318 E(kin)=4040.934 temperature=277.572 | | Etotal =-12548.252 grad(E)=25.687 E(BOND)=1509.934 E(ANGL)=1118.924 | | E(DIHE)=2288.327 E(IMPR)=272.750 E(VDW )=861.223 E(ELEC)=-18641.188 | | E(HARM)=0.000 E(CDIH)=8.148 E(NCS )=0.000 E(NOE )=33.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8530.783 E(kin)=3998.418 temperature=274.651 | | Etotal =-12529.201 grad(E)=25.734 E(BOND)=1487.483 E(ANGL)=1148.188 | | E(DIHE)=2281.457 E(IMPR)=274.307 E(VDW )=787.486 E(ELEC)=-18548.651 | | E(HARM)=0.000 E(CDIH)=7.471 E(NCS )=0.000 E(NOE )=33.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.841 E(kin)=22.645 temperature=1.555 | | Etotal =30.757 grad(E)=0.209 E(BOND)=37.871 E(ANGL)=14.681 | | E(DIHE)=3.575 E(IMPR)=10.582 E(VDW )=34.301 E(ELEC)=51.072 | | E(HARM)=0.000 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=3.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8389.737 E(kin)=4024.581 temperature=276.448 | | Etotal =-12414.317 grad(E)=25.966 E(BOND)=1499.037 E(ANGL)=1158.572 | | E(DIHE)=2287.408 E(IMPR)=285.501 E(VDW )=757.244 E(ELEC)=-18439.359 | | E(HARM)=0.000 E(CDIH)=8.611 E(NCS )=0.000 E(NOE )=28.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.191 E(kin)=32.802 temperature=2.253 | | Etotal =143.156 grad(E)=0.316 E(BOND)=42.389 E(ANGL)=28.131 | | E(DIHE)=7.402 E(IMPR)=16.068 E(VDW )=69.536 E(ELEC)=161.142 | | E(HARM)=0.000 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=4.883 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8579.678 E(kin)=4026.979 temperature=276.613 | | Etotal =-12606.657 grad(E)=25.482 E(BOND)=1509.666 E(ANGL)=1146.558 | | E(DIHE)=2268.988 E(IMPR)=249.936 E(VDW )=807.854 E(ELEC)=-18620.316 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=25.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8559.857 E(kin)=4011.558 temperature=275.554 | | Etotal =-12571.415 grad(E)=25.715 E(BOND)=1487.890 E(ANGL)=1131.596 | | E(DIHE)=2275.431 E(IMPR)=271.013 E(VDW )=828.346 E(ELEC)=-18603.284 | | E(HARM)=0.000 E(CDIH)=7.413 E(NCS )=0.000 E(NOE )=30.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.768 E(kin)=22.321 temperature=1.533 | | Etotal =26.762 grad(E)=0.155 E(BOND)=39.153 E(ANGL)=19.604 | | E(DIHE)=4.597 E(IMPR)=12.424 E(VDW )=26.643 E(ELEC)=49.229 | | E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=4.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8432.267 E(kin)=4021.325 temperature=276.225 | | Etotal =-12453.592 grad(E)=25.903 E(BOND)=1496.250 E(ANGL)=1151.828 | | E(DIHE)=2284.414 E(IMPR)=281.879 E(VDW )=775.020 E(ELEC)=-18480.340 | | E(HARM)=0.000 E(CDIH)=8.312 E(NCS )=0.000 E(NOE )=29.046 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.724 E(kin)=31.038 temperature=2.132 | | Etotal =142.045 grad(E)=0.305 E(BOND)=41.883 E(ANGL)=28.741 | | E(DIHE)=8.560 E(IMPR)=16.479 E(VDW )=68.934 E(ELEC)=158.491 | | E(HARM)=0.000 E(CDIH)=2.238 E(NCS )=0.000 E(NOE )=4.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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 4884 SELRPN: 849 atoms have been selected out of 4884 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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 velocity [A/ps] : 0.00455 -0.01833 0.00026 ang. mom. [amu A/ps] :-102926.89410-124737.07945 50991.37537 kin. ener. [Kcal/mol] : 0.10411 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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)=-8905.315 E(kin)=3611.346 temperature=248.063 | | Etotal =-12516.661 grad(E)=25.979 E(BOND)=1484.598 E(ANGL)=1186.629 | | E(DIHE)=2268.988 E(IMPR)=324.928 E(VDW )=807.854 E(ELEC)=-18620.316 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=25.472 | | 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 617781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9287.193 E(kin)=3662.850 temperature=251.601 | | Etotal =-12950.043 grad(E)=25.360 E(BOND)=1480.609 E(ANGL)=1083.196 | | E(DIHE)=2265.298 E(IMPR)=278.162 E(VDW )=800.817 E(ELEC)=-18898.372 | | E(HARM)=0.000 E(CDIH)=7.703 E(NCS )=0.000 E(NOE )=32.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9146.388 E(kin)=3687.312 temperature=253.281 | | Etotal =-12833.700 grad(E)=25.388 E(BOND)=1445.274 E(ANGL)=1090.970 | | E(DIHE)=2276.474 E(IMPR)=268.442 E(VDW )=807.594 E(ELEC)=-18759.390 | | E(HARM)=0.000 E(CDIH)=7.192 E(NCS )=0.000 E(NOE )=29.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.635 E(kin)=34.519 temperature=2.371 | | Etotal =105.495 grad(E)=0.250 E(BOND)=32.819 E(ANGL)=31.920 | | E(DIHE)=6.776 E(IMPR)=10.546 E(VDW )=21.384 E(ELEC)=91.296 | | E(HARM)=0.000 E(CDIH)=1.620 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 | ------------------------------------------------------------------------------- NBONDS: found 618278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9426.529 E(kin)=3641.188 temperature=250.113 | | Etotal =-13067.716 grad(E)=24.792 E(BOND)=1477.920 E(ANGL)=1102.142 | | E(DIHE)=2264.900 E(IMPR)=243.306 E(VDW )=906.575 E(ELEC)=-19104.636 | | E(HARM)=0.000 E(CDIH)=12.438 E(NCS )=0.000 E(NOE )=29.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9387.832 E(kin)=3655.761 temperature=251.114 | | Etotal =-13043.593 grad(E)=24.953 E(BOND)=1424.430 E(ANGL)=1065.929 | | E(DIHE)=2269.085 E(IMPR)=264.820 E(VDW )=873.910 E(ELEC)=-18980.562 | | E(HARM)=0.000 E(CDIH)=9.434 E(NCS )=0.000 E(NOE )=29.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.700 E(kin)=24.039 temperature=1.651 | | Etotal =26.388 grad(E)=0.195 E(BOND)=35.338 E(ANGL)=20.316 | | E(DIHE)=3.153 E(IMPR)=8.738 E(VDW )=43.609 E(ELEC)=56.316 | | E(HARM)=0.000 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=2.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9267.110 E(kin)=3671.536 temperature=252.198 | | Etotal =-12938.646 grad(E)=25.171 E(BOND)=1434.852 E(ANGL)=1078.450 | | E(DIHE)=2272.779 E(IMPR)=266.631 E(VDW )=840.752 E(ELEC)=-18869.976 | | E(HARM)=0.000 E(CDIH)=8.313 E(NCS )=0.000 E(NOE )=29.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.469 E(kin)=33.669 temperature=2.313 | | Etotal =130.102 grad(E)=0.312 E(BOND)=35.659 E(ANGL)=29.540 | | E(DIHE)=6.448 E(IMPR)=9.852 E(VDW )=47.738 E(ELEC)=134.099 | | E(HARM)=0.000 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=4.237 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9493.212 E(kin)=3631.082 temperature=249.419 | | Etotal =-13124.294 grad(E)=24.755 E(BOND)=1457.024 E(ANGL)=1064.719 | | E(DIHE)=2275.328 E(IMPR)=268.906 E(VDW )=1003.000 E(ELEC)=-19224.085 | | E(HARM)=0.000 E(CDIH)=10.102 E(NCS )=0.000 E(NOE )=20.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9482.195 E(kin)=3647.835 temperature=250.570 | | Etotal =-13130.030 grad(E)=24.780 E(BOND)=1414.612 E(ANGL)=1060.408 | | E(DIHE)=2273.432 E(IMPR)=259.091 E(VDW )=946.764 E(ELEC)=-19120.139 | | E(HARM)=0.000 E(CDIH)=8.536 E(NCS )=0.000 E(NOE )=27.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.031 E(kin)=23.666 temperature=1.626 | | Etotal =30.360 grad(E)=0.213 E(BOND)=37.172 E(ANGL)=22.312 | | E(DIHE)=4.572 E(IMPR)=7.824 E(VDW )=39.724 E(ELEC)=60.369 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=4.315 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9338.805 E(kin)=3663.636 temperature=251.655 | | Etotal =-13002.441 grad(E)=25.040 E(BOND)=1428.106 E(ANGL)=1072.436 | | E(DIHE)=2272.997 E(IMPR)=264.118 E(VDW )=876.089 E(ELEC)=-18953.364 | | E(HARM)=0.000 E(CDIH)=8.387 E(NCS )=0.000 E(NOE )=28.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.799 E(kin)=32.669 temperature=2.244 | | Etotal =140.467 grad(E)=0.338 E(BOND)=37.407 E(ANGL)=28.636 | | E(DIHE)=5.898 E(IMPR)=9.887 E(VDW )=67.400 E(ELEC)=164.651 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=4.397 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9530.077 E(kin)=3608.749 temperature=247.885 | | Etotal =-13138.826 grad(E)=24.816 E(BOND)=1443.590 E(ANGL)=1072.006 | | E(DIHE)=2267.216 E(IMPR)=275.820 E(VDW )=911.408 E(ELEC)=-19147.584 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=35.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9515.911 E(kin)=3643.670 temperature=250.284 | | Etotal =-13159.581 grad(E)=24.727 E(BOND)=1414.804 E(ANGL)=1066.239 | | E(DIHE)=2271.522 E(IMPR)=263.682 E(VDW )=955.860 E(ELEC)=-19165.143 | | E(HARM)=0.000 E(CDIH)=6.876 E(NCS )=0.000 E(NOE )=26.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.678 E(kin)=19.751 temperature=1.357 | | Etotal =20.887 grad(E)=0.155 E(BOND)=39.954 E(ANGL)=16.792 | | E(DIHE)=6.021 E(IMPR)=9.942 E(VDW )=23.688 E(ELEC)=31.831 | | E(HARM)=0.000 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=3.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9383.081 E(kin)=3658.644 temperature=251.312 | | Etotal =-13041.726 grad(E)=24.962 E(BOND)=1424.780 E(ANGL)=1070.887 | | E(DIHE)=2272.628 E(IMPR)=264.009 E(VDW )=896.032 E(ELEC)=-19006.308 | | E(HARM)=0.000 E(CDIH)=8.009 E(NCS )=0.000 E(NOE )=28.238 | | 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 200 steps ----------------------- | E(kin)+E(total)=159.103 E(kin)=31.188 temperature=2.142 | | Etotal =139.776 grad(E)=0.332 E(BOND)=38.493 E(ANGL)=26.319 | | E(DIHE)=5.963 E(IMPR)=9.902 E(VDW )=68.851 E(ELEC)=170.280 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=4.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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 4884 SELRPN: 849 atoms have been selected out of 4884 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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 velocity [A/ps] : 0.01412 -0.02684 -0.01785 ang. mom. [amu A/ps] : -57562.84478 -34140.03640 18439.24413 kin. ener. [Kcal/mol] : 0.36130 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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)=-9744.724 E(kin)=3289.560 temperature=225.960 | | Etotal =-13034.284 grad(E)=25.596 E(BOND)=1422.021 E(ANGL)=1111.104 | | E(DIHE)=2267.216 E(IMPR)=362.832 E(VDW )=911.408 E(ELEC)=-19147.584 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=35.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10229.699 E(kin)=3307.892 temperature=227.219 | | Etotal =-13537.590 grad(E)=23.902 E(BOND)=1355.085 E(ANGL)=968.704 | | E(DIHE)=2282.233 E(IMPR)=244.096 E(VDW )=901.322 E(ELEC)=-19320.748 | | E(HARM)=0.000 E(CDIH)=7.829 E(NCS )=0.000 E(NOE )=23.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10042.108 E(kin)=3334.368 temperature=229.038 | | Etotal =-13376.476 grad(E)=24.373 E(BOND)=1350.987 E(ANGL)=1020.110 | | E(DIHE)=2272.986 E(IMPR)=265.092 E(VDW )=902.103 E(ELEC)=-19222.484 | | E(HARM)=0.000 E(CDIH)=7.654 E(NCS )=0.000 E(NOE )=27.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.491 E(kin)=35.261 temperature=2.422 | | Etotal =119.757 grad(E)=0.309 E(BOND)=34.326 E(ANGL)=31.000 | | E(DIHE)=7.520 E(IMPR)=22.569 E(VDW )=13.526 E(ELEC)=79.888 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=3.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10326.969 E(kin)=3242.632 temperature=222.736 | | Etotal =-13569.601 grad(E)=24.054 E(BOND)=1371.823 E(ANGL)=971.985 | | E(DIHE)=2269.502 E(IMPR)=242.636 E(VDW )=995.926 E(ELEC)=-19457.630 | | E(HARM)=0.000 E(CDIH)=10.040 E(NCS )=0.000 E(NOE )=26.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10274.152 E(kin)=3286.283 temperature=225.735 | | Etotal =-13560.435 grad(E)=23.960 E(BOND)=1326.373 E(ANGL)=967.665 | | E(DIHE)=2278.561 E(IMPR)=245.379 E(VDW )=939.051 E(ELEC)=-19352.866 | | E(HARM)=0.000 E(CDIH)=7.991 E(NCS )=0.000 E(NOE )=27.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.476 E(kin)=18.687 temperature=1.284 | | Etotal =34.354 grad(E)=0.162 E(BOND)=36.362 E(ANGL)=20.912 | | E(DIHE)=6.873 E(IMPR)=9.225 E(VDW )=27.409 E(ELEC)=53.741 | | E(HARM)=0.000 E(CDIH)=1.636 E(NCS )=0.000 E(NOE )=2.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10158.130 E(kin)=3310.325 temperature=227.386 | | Etotal =-13468.456 grad(E)=24.167 E(BOND)=1338.680 E(ANGL)=993.887 | | E(DIHE)=2275.773 E(IMPR)=255.235 E(VDW )=920.577 E(ELEC)=-19287.675 | | E(HARM)=0.000 E(CDIH)=7.823 E(NCS )=0.000 E(NOE )=27.244 | | 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 100 steps ----------------------- | E(kin)+E(total)=154.520 E(kin)=37.072 temperature=2.546 | | Etotal =127.362 grad(E)=0.322 E(BOND)=37.439 E(ANGL)=37.239 | | E(DIHE)=7.725 E(IMPR)=19.859 E(VDW )=28.432 E(ELEC)=94.260 | | E(HARM)=0.000 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=3.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10329.314 E(kin)=3249.208 temperature=223.188 | | Etotal =-13578.522 grad(E)=23.835 E(BOND)=1374.357 E(ANGL)=960.243 | | E(DIHE)=2269.758 E(IMPR)=234.082 E(VDW )=1064.027 E(ELEC)=-19514.040 | | E(HARM)=0.000 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=27.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10333.602 E(kin)=3275.631 temperature=225.003 | | Etotal =-13609.233 grad(E)=23.837 E(BOND)=1322.306 E(ANGL)=966.183 | | E(DIHE)=2268.243 E(IMPR)=246.207 E(VDW )=1022.983 E(ELEC)=-19467.425 | | E(HARM)=0.000 E(CDIH)=7.310 E(NCS )=0.000 E(NOE )=24.962 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.837 E(kin)=20.317 temperature=1.396 | | Etotal =21.279 grad(E)=0.201 E(BOND)=40.289 E(ANGL)=15.335 | | E(DIHE)=6.363 E(IMPR)=9.043 E(VDW )=21.043 E(ELEC)=36.798 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=1.856 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10216.621 E(kin)=3298.761 temperature=226.592 | | Etotal =-13515.381 grad(E)=24.057 E(BOND)=1333.222 E(ANGL)=984.652 | | E(DIHE)=2273.263 E(IMPR)=252.226 E(VDW )=954.712 E(ELEC)=-19347.592 | | E(HARM)=0.000 E(CDIH)=7.652 E(NCS )=0.000 E(NOE )=26.483 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.950 E(kin)=36.350 temperature=2.497 | | Etotal =123.972 grad(E)=0.327 E(BOND)=39.180 E(ANGL)=34.256 | | E(DIHE)=8.117 E(IMPR)=17.558 E(VDW )=54.927 E(ELEC)=116.425 | | E(HARM)=0.000 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=3.050 | | 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 626428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10338.103 E(kin)=3314.050 temperature=227.642 | | Etotal =-13652.152 grad(E)=23.653 E(BOND)=1312.897 E(ANGL)=965.690 | | E(DIHE)=2286.838 E(IMPR)=257.678 E(VDW )=995.459 E(ELEC)=-19504.432 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=28.393 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10325.919 E(kin)=3278.383 temperature=225.192 | | Etotal =-13604.303 grad(E)=23.858 E(BOND)=1323.214 E(ANGL)=970.369 | | E(DIHE)=2278.943 E(IMPR)=244.526 E(VDW )=1056.193 E(ELEC)=-19514.030 | | E(HARM)=0.000 E(CDIH)=8.280 E(NCS )=0.000 E(NOE )=28.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.166 E(kin)=25.410 temperature=1.745 | | Etotal =26.755 grad(E)=0.225 E(BOND)=36.232 E(ANGL)=16.577 | | E(DIHE)=4.812 E(IMPR)=10.081 E(VDW )=24.408 E(ELEC)=29.496 | | E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=2.733 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10243.945 E(kin)=3293.666 temperature=226.242 | | Etotal =-13537.612 grad(E)=24.007 E(BOND)=1330.720 E(ANGL)=981.082 | | E(DIHE)=2274.683 E(IMPR)=250.301 E(VDW )=980.082 E(ELEC)=-19389.201 | | E(HARM)=0.000 E(CDIH)=7.809 E(NCS )=0.000 E(NOE )=26.913 | | 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 200 steps ----------------------- | E(kin)+E(total)=139.105 E(kin)=35.075 temperature=2.409 | | Etotal =114.840 grad(E)=0.316 E(BOND)=38.708 E(ANGL)=31.417 | | E(DIHE)=7.826 E(IMPR)=16.363 E(VDW )=65.898 E(ELEC)=124.810 | | E(HARM)=0.000 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=3.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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 4884 SELRPN: 849 atoms have been selected out of 4884 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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 velocity [A/ps] : 0.01842 0.01120 0.01170 ang. mom. [amu A/ps] : -18785.39358 -50609.67672 -72151.55837 kin. ener. [Kcal/mol] : 0.17556 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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)=-10727.662 E(kin)=2890.141 temperature=198.524 | | Etotal =-13617.803 grad(E)=23.841 E(BOND)=1292.829 E(ANGL)=1001.304 | | E(DIHE)=2286.838 E(IMPR)=276.480 E(VDW )=995.459 E(ELEC)=-19504.432 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=28.393 | | 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 627703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11087.005 E(kin)=2907.338 temperature=199.705 | | Etotal =-13994.343 grad(E)=22.809 E(BOND)=1262.371 E(ANGL)=899.874 | | E(DIHE)=2278.727 E(IMPR)=221.558 E(VDW )=1084.015 E(ELEC)=-19766.520 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=20.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10945.548 E(kin)=2955.693 temperature=203.027 | | Etotal =-13901.241 grad(E)=22.875 E(BOND)=1255.073 E(ANGL)=905.024 | | E(DIHE)=2278.615 E(IMPR)=231.101 E(VDW )=1004.001 E(ELEC)=-19610.174 | | E(HARM)=0.000 E(CDIH)=8.682 E(NCS )=0.000 E(NOE )=26.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.846 E(kin)=25.057 temperature=1.721 | | Etotal =92.724 grad(E)=0.247 E(BOND)=16.597 E(ANGL)=29.102 | | E(DIHE)=3.528 E(IMPR)=11.570 E(VDW )=36.988 E(ELEC)=80.924 | | E(HARM)=0.000 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=2.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11210.726 E(kin)=2868.032 temperature=197.005 | | Etotal =-14078.758 grad(E)=22.471 E(BOND)=1248.742 E(ANGL)=875.059 | | E(DIHE)=2280.689 E(IMPR)=216.846 E(VDW )=1069.985 E(ELEC)=-19806.869 | | E(HARM)=0.000 E(CDIH)=9.592 E(NCS )=0.000 E(NOE )=27.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11169.913 E(kin)=2925.523 temperature=200.954 | | Etotal =-14095.435 grad(E)=22.401 E(BOND)=1237.354 E(ANGL)=884.329 | | E(DIHE)=2276.592 E(IMPR)=221.541 E(VDW )=1070.060 E(ELEC)=-19820.855 | | E(HARM)=0.000 E(CDIH)=7.181 E(NCS )=0.000 E(NOE )=28.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.709 E(kin)=22.630 temperature=1.554 | | Etotal =43.178 grad(E)=0.165 E(BOND)=22.286 E(ANGL)=17.083 | | E(DIHE)=2.787 E(IMPR)=8.502 E(VDW )=12.560 E(ELEC)=23.761 | | E(HARM)=0.000 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=4.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11057.730 E(kin)=2940.608 temperature=201.990 | | Etotal =-13998.338 grad(E)=22.638 E(BOND)=1246.213 E(ANGL)=894.676 | | E(DIHE)=2277.603 E(IMPR)=226.321 E(VDW )=1037.031 E(ELEC)=-19715.514 | | E(HARM)=0.000 E(CDIH)=7.931 E(NCS )=0.000 E(NOE )=27.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.998 E(kin)=28.241 temperature=1.940 | | Etotal =121.074 grad(E)=0.316 E(BOND)=21.553 E(ANGL)=26.009 | | E(DIHE)=3.336 E(IMPR)=11.222 E(VDW )=43.057 E(ELEC)=121.051 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=3.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11206.392 E(kin)=2915.262 temperature=200.249 | | Etotal =-14121.654 grad(E)=22.509 E(BOND)=1226.835 E(ANGL)=876.336 | | E(DIHE)=2265.371 E(IMPR)=239.513 E(VDW )=957.281 E(ELEC)=-19720.560 | | E(HARM)=0.000 E(CDIH)=7.491 E(NCS )=0.000 E(NOE )=26.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11173.686 E(kin)=2912.649 temperature=200.070 | | Etotal =-14086.335 grad(E)=22.385 E(BOND)=1233.260 E(ANGL)=893.180 | | E(DIHE)=2270.850 E(IMPR)=224.549 E(VDW )=1037.034 E(ELEC)=-19779.877 | | E(HARM)=0.000 E(CDIH)=7.960 E(NCS )=0.000 E(NOE )=26.708 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.705 E(kin)=25.071 temperature=1.722 | | Etotal =32.571 grad(E)=0.170 E(BOND)=19.440 E(ANGL)=15.697 | | E(DIHE)=4.290 E(IMPR)=9.752 E(VDW )=45.721 E(ELEC)=22.663 | | E(HARM)=0.000 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=3.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11096.382 E(kin)=2931.288 temperature=201.350 | | Etotal =-14027.670 grad(E)=22.554 E(BOND)=1241.896 E(ANGL)=894.177 | | E(DIHE)=2275.352 E(IMPR)=225.731 E(VDW )=1037.032 E(ELEC)=-19736.968 | | E(HARM)=0.000 E(CDIH)=7.941 E(NCS )=0.000 E(NOE )=27.169 | | 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 150 steps ----------------------- | E(kin)+E(total)=127.382 E(kin)=30.248 temperature=2.078 | | Etotal =108.844 grad(E)=0.301 E(BOND)=21.748 E(ANGL)=23.100 | | E(DIHE)=4.867 E(IMPR)=10.786 E(VDW )=43.963 E(ELEC)=104.214 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=3.514 | | 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 626523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11210.531 E(kin)=2904.095 temperature=199.482 | | Etotal =-14114.626 grad(E)=22.234 E(BOND)=1233.384 E(ANGL)=887.771 | | E(DIHE)=2267.535 E(IMPR)=230.118 E(VDW )=1054.560 E(ELEC)=-19822.792 | | E(HARM)=0.000 E(CDIH)=8.174 E(NCS )=0.000 E(NOE )=26.624 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11201.745 E(kin)=2911.124 temperature=199.965 | | Etotal =-14112.870 grad(E)=22.355 E(BOND)=1230.233 E(ANGL)=889.285 | | E(DIHE)=2272.392 E(IMPR)=217.753 E(VDW )=1012.008 E(ELEC)=-19771.878 | | E(HARM)=0.000 E(CDIH)=9.474 E(NCS )=0.000 E(NOE )=27.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.208 E(kin)=18.134 temperature=1.246 | | Etotal =19.384 grad(E)=0.181 E(BOND)=18.223 E(ANGL)=13.553 | | E(DIHE)=6.909 E(IMPR)=8.657 E(VDW )=27.444 E(ELEC)=38.923 | | E(HARM)=0.000 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=2.610 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11122.723 E(kin)=2926.247 temperature=201.004 | | Etotal =-14048.970 grad(E)=22.504 E(BOND)=1238.980 E(ANGL)=892.954 | | E(DIHE)=2274.612 E(IMPR)=223.736 E(VDW )=1030.776 E(ELEC)=-19745.696 | | E(HARM)=0.000 E(CDIH)=8.324 E(NCS )=0.000 E(NOE )=27.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.487 E(kin)=29.063 temperature=1.996 | | Etotal =101.687 grad(E)=0.289 E(BOND)=21.523 E(ANGL)=21.227 | | E(DIHE)=5.598 E(IMPR)=10.860 E(VDW )=41.896 E(ELEC)=93.556 | | E(HARM)=0.000 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=3.325 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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 4884 SELRPN: 849 atoms have been selected out of 4884 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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 velocity [A/ps] : -0.00423 0.01511 -0.00541 ang. mom. [amu A/ps] : -62094.22370 60751.34404 92696.64236 kin. ener. [Kcal/mol] : 0.08035 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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)=-11624.041 E(kin)=2469.309 temperature=169.617 | | Etotal =-14093.350 grad(E)=22.294 E(BOND)=1214.404 E(ANGL)=921.148 | | E(DIHE)=2267.535 E(IMPR)=236.997 E(VDW )=1054.560 E(ELEC)=-19822.792 | | E(HARM)=0.000 E(CDIH)=8.174 E(NCS )=0.000 E(NOE )=26.624 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11919.711 E(kin)=2560.535 temperature=175.883 | | Etotal =-14480.245 grad(E)=21.173 E(BOND)=1155.959 E(ANGL)=815.967 | | E(DIHE)=2262.827 E(IMPR)=213.100 E(VDW )=1033.552 E(ELEC)=-19994.950 | | E(HARM)=0.000 E(CDIH)=9.009 E(NCS )=0.000 E(NOE )=24.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11785.454 E(kin)=2585.236 temperature=177.580 | | Etotal =-14370.689 grad(E)=21.398 E(BOND)=1179.134 E(ANGL)=832.773 | | E(DIHE)=2273.849 E(IMPR)=211.823 E(VDW )=1024.853 E(ELEC)=-19928.751 | | E(HARM)=0.000 E(CDIH)=7.687 E(NCS )=0.000 E(NOE )=27.943 | | 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 50 steps ----------------------- | E(kin)+E(total)=103.712 E(kin)=24.923 temperature=1.712 | | Etotal =98.187 grad(E)=0.261 E(BOND)=20.839 E(ANGL)=22.721 | | E(DIHE)=5.245 E(IMPR)=6.597 E(VDW )=8.645 E(ELEC)=62.939 | | E(HARM)=0.000 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=2.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12017.012 E(kin)=2560.801 temperature=175.901 | | Etotal =-14577.813 grad(E)=20.708 E(BOND)=1158.613 E(ANGL)=774.690 | | E(DIHE)=2274.685 E(IMPR)=213.962 E(VDW )=1199.012 E(ELEC)=-20231.439 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=26.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11980.028 E(kin)=2559.120 temperature=175.786 | | Etotal =-14539.147 grad(E)=21.029 E(BOND)=1165.149 E(ANGL)=809.782 | | E(DIHE)=2272.284 E(IMPR)=211.005 E(VDW )=1130.965 E(ELEC)=-20162.174 | | E(HARM)=0.000 E(CDIH)=6.366 E(NCS )=0.000 E(NOE )=27.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.492 E(kin)=13.968 temperature=0.959 | | Etotal =26.421 grad(E)=0.219 E(BOND)=16.987 E(ANGL)=12.773 | | E(DIHE)=3.741 E(IMPR)=7.694 E(VDW )=51.757 E(ELEC)=68.303 | | E(HARM)=0.000 E(CDIH)=2.091 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11882.741 E(kin)=2572.178 temperature=176.683 | | Etotal =-14454.918 grad(E)=21.214 E(BOND)=1172.141 E(ANGL)=821.277 | | E(DIHE)=2273.067 E(IMPR)=211.414 E(VDW )=1077.909 E(ELEC)=-20045.463 | | E(HARM)=0.000 E(CDIH)=7.027 E(NCS )=0.000 E(NOE )=27.709 | | 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 100 steps ----------------------- | E(kin)+E(total)=123.372 E(kin)=24.055 temperature=1.652 | | Etotal =110.742 grad(E)=0.304 E(BOND)=20.256 E(ANGL)=21.722 | | E(DIHE)=4.622 E(IMPR)=7.178 E(VDW )=64.743 E(ELEC)=133.921 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=2.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12070.088 E(kin)=2559.270 temperature=175.796 | | Etotal =-14629.358 grad(E)=20.934 E(BOND)=1165.000 E(ANGL)=772.821 | | E(DIHE)=2268.367 E(IMPR)=199.412 E(VDW )=1143.075 E(ELEC)=-20208.127 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=24.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12058.393 E(kin)=2554.456 temperature=175.466 | | Etotal =-14612.849 grad(E)=20.909 E(BOND)=1165.250 E(ANGL)=789.401 | | E(DIHE)=2265.535 E(IMPR)=200.812 E(VDW )=1170.485 E(ELEC)=-20237.339 | | E(HARM)=0.000 E(CDIH)=7.156 E(NCS )=0.000 E(NOE )=25.850 | | 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)=17.956 E(kin)=17.589 temperature=1.208 | | Etotal =19.399 grad(E)=0.173 E(BOND)=15.546 E(ANGL)=12.732 | | E(DIHE)=5.008 E(IMPR)=8.044 E(VDW )=10.958 E(ELEC)=17.131 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=2.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11941.292 E(kin)=2566.270 temperature=176.277 | | Etotal =-14507.562 grad(E)=21.112 E(BOND)=1169.844 E(ANGL)=810.652 | | E(DIHE)=2270.556 E(IMPR)=207.880 E(VDW )=1108.768 E(ELEC)=-20109.421 | | E(HARM)=0.000 E(CDIH)=7.070 E(NCS )=0.000 E(NOE )=27.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.809 E(kin)=23.636 temperature=1.624 | | Etotal =117.661 grad(E)=0.304 E(BOND)=19.096 E(ANGL)=24.381 | | E(DIHE)=5.933 E(IMPR)=8.994 E(VDW )=68.841 E(ELEC)=142.253 | | E(HARM)=0.000 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=2.656 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12073.469 E(kin)=2507.112 temperature=172.214 | | Etotal =-14580.581 grad(E)=21.084 E(BOND)=1182.179 E(ANGL)=816.524 | | E(DIHE)=2275.326 E(IMPR)=203.329 E(VDW )=1143.833 E(ELEC)=-20236.414 | | E(HARM)=0.000 E(CDIH)=6.434 E(NCS )=0.000 E(NOE )=28.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12072.063 E(kin)=2546.960 temperature=174.951 | | Etotal =-14619.023 grad(E)=20.901 E(BOND)=1154.951 E(ANGL)=787.499 | | E(DIHE)=2266.584 E(IMPR)=206.894 E(VDW )=1116.992 E(ELEC)=-20183.891 | | E(HARM)=0.000 E(CDIH)=7.151 E(NCS )=0.000 E(NOE )=24.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.910 E(kin)=18.639 temperature=1.280 | | Etotal =19.594 grad(E)=0.254 E(BOND)=14.438 E(ANGL)=19.738 | | E(DIHE)=4.890 E(IMPR)=5.644 E(VDW )=13.621 E(ELEC)=25.827 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=3.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11973.984 E(kin)=2561.443 temperature=175.945 | | Etotal =-14535.427 grad(E)=21.059 E(BOND)=1166.121 E(ANGL)=804.864 | | E(DIHE)=2269.563 E(IMPR)=207.633 E(VDW )=1110.824 E(ELEC)=-20128.039 | | E(HARM)=0.000 E(CDIH)=7.090 E(NCS )=0.000 E(NOE )=26.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.683 E(kin)=23.995 temperature=1.648 | | Etotal =113.174 grad(E)=0.306 E(BOND)=19.162 E(ANGL)=25.372 | | E(DIHE)=5.945 E(IMPR)=8.296 E(VDW )=60.111 E(ELEC)=127.998 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=3.008 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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 4884 SELRPN: 849 atoms have been selected out of 4884 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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 velocity [A/ps] : 0.00738 0.01162 0.01671 ang. mom. [amu A/ps] : -18368.64857 -46441.68264 -59229.61318 kin. ener. [Kcal/mol] : 0.13682 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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)=-12317.001 E(kin)=2234.215 temperature=153.468 | | Etotal =-14551.216 grad(E)=21.240 E(BOND)=1172.430 E(ANGL)=848.209 | | E(DIHE)=2275.326 E(IMPR)=210.758 E(VDW )=1143.833 E(ELEC)=-20236.414 | | E(HARM)=0.000 E(CDIH)=6.434 E(NCS )=0.000 E(NOE )=28.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12806.504 E(kin)=2222.184 temperature=152.642 | | Etotal =-15028.688 grad(E)=19.638 E(BOND)=1070.611 E(ANGL)=738.502 | | E(DIHE)=2267.111 E(IMPR)=178.637 E(VDW )=1191.862 E(ELEC)=-20507.181 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=25.676 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12614.895 E(kin)=2243.095 temperature=154.078 | | Etotal =-14857.990 grad(E)=20.135 E(BOND)=1105.448 E(ANGL)=747.175 | | E(DIHE)=2270.907 E(IMPR)=194.517 E(VDW )=1161.660 E(ELEC)=-20371.460 | | E(HARM)=0.000 E(CDIH)=7.242 E(NCS )=0.000 E(NOE )=26.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.284 E(kin)=31.680 temperature=2.176 | | Etotal =111.339 grad(E)=0.382 E(BOND)=26.985 E(ANGL)=26.932 | | E(DIHE)=3.421 E(IMPR)=8.165 E(VDW )=24.649 E(ELEC)=86.865 | | E(HARM)=0.000 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=3.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12863.500 E(kin)=2184.741 temperature=150.070 | | Etotal =-15048.241 grad(E)=19.779 E(BOND)=1103.955 E(ANGL)=700.851 | | E(DIHE)=2268.878 E(IMPR)=186.371 E(VDW )=1240.425 E(ELEC)=-20577.345 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=22.655 | | 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)=-12849.477 E(kin)=2190.338 temperature=150.454 | | Etotal =-15039.815 grad(E)=19.645 E(BOND)=1083.398 E(ANGL)=711.704 | | E(DIHE)=2263.604 E(IMPR)=183.803 E(VDW )=1221.274 E(ELEC)=-20536.809 | | E(HARM)=0.000 E(CDIH)=7.113 E(NCS )=0.000 E(NOE )=26.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.399 E(kin)=16.714 temperature=1.148 | | Etotal =19.544 grad(E)=0.218 E(BOND)=20.668 E(ANGL)=20.559 | | E(DIHE)=3.597 E(IMPR)=5.757 E(VDW )=20.114 E(ELEC)=26.278 | | E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=3.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12732.186 E(kin)=2216.716 temperature=152.266 | | Etotal =-14948.902 grad(E)=19.890 E(BOND)=1094.423 E(ANGL)=729.440 | | E(DIHE)=2267.256 E(IMPR)=189.160 E(VDW )=1191.467 E(ELEC)=-20454.135 | | E(HARM)=0.000 E(CDIH)=7.177 E(NCS )=0.000 E(NOE )=26.310 | | 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 100 steps ----------------------- | E(kin)+E(total)=150.858 E(kin)=36.570 temperature=2.512 | | Etotal =121.055 grad(E)=0.396 E(BOND)=26.443 E(ANGL)=29.809 | | E(DIHE)=5.065 E(IMPR)=8.866 E(VDW )=37.344 E(ELEC)=104.657 | | E(HARM)=0.000 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=3.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12885.715 E(kin)=2180.930 temperature=149.808 | | Etotal =-15066.645 grad(E)=19.377 E(BOND)=1083.925 E(ANGL)=691.619 | | E(DIHE)=2260.863 E(IMPR)=187.631 E(VDW )=1144.828 E(ELEC)=-20471.711 | | E(HARM)=0.000 E(CDIH)=7.796 E(NCS )=0.000 E(NOE )=28.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12890.263 E(kin)=2185.505 temperature=150.122 | | Etotal =-15075.768 grad(E)=19.514 E(BOND)=1081.541 E(ANGL)=712.938 | | E(DIHE)=2262.604 E(IMPR)=180.077 E(VDW )=1200.303 E(ELEC)=-20546.150 | | E(HARM)=0.000 E(CDIH)=5.900 E(NCS )=0.000 E(NOE )=27.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.777 E(kin)=18.021 temperature=1.238 | | Etotal =17.317 grad(E)=0.212 E(BOND)=19.896 E(ANGL)=12.399 | | E(DIHE)=4.473 E(IMPR)=6.237 E(VDW )=33.011 E(ELEC)=45.008 | | E(HARM)=0.000 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=3.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12784.878 E(kin)=2206.313 temperature=151.552 | | Etotal =-14991.191 grad(E)=19.765 E(BOND)=1090.129 E(ANGL)=723.939 | | E(DIHE)=2265.705 E(IMPR)=186.132 E(VDW )=1194.412 E(ELEC)=-20484.807 | | E(HARM)=0.000 E(CDIH)=6.752 E(NCS )=0.000 E(NOE )=26.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.032 E(kin)=34.875 temperature=2.396 | | Etotal =115.958 grad(E)=0.389 E(BOND)=25.199 E(ANGL)=26.535 | | E(DIHE)=5.346 E(IMPR)=9.149 E(VDW )=36.198 E(ELEC)=99.291 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=3.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12829.050 E(kin)=2178.822 temperature=149.663 | | Etotal =-15007.872 grad(E)=19.702 E(BOND)=1118.132 E(ANGL)=734.982 | | E(DIHE)=2261.032 E(IMPR)=175.427 E(VDW )=1147.118 E(ELEC)=-20478.731 | | E(HARM)=0.000 E(CDIH)=6.938 E(NCS )=0.000 E(NOE )=27.228 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12855.334 E(kin)=2177.054 temperature=149.542 | | Etotal =-15032.387 grad(E)=19.586 E(BOND)=1080.663 E(ANGL)=717.578 | | E(DIHE)=2266.412 E(IMPR)=180.204 E(VDW )=1154.139 E(ELEC)=-20463.903 | | E(HARM)=0.000 E(CDIH)=6.711 E(NCS )=0.000 E(NOE )=25.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.752 E(kin)=12.029 temperature=0.826 | | Etotal =20.164 grad(E)=0.152 E(BOND)=19.801 E(ANGL)=15.773 | | E(DIHE)=3.131 E(IMPR)=4.995 E(VDW )=10.258 E(ELEC)=16.339 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=1.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12802.492 E(kin)=2198.998 temperature=151.049 | | Etotal =-15001.490 grad(E)=19.720 E(BOND)=1087.762 E(ANGL)=722.349 | | E(DIHE)=2265.882 E(IMPR)=184.650 E(VDW )=1184.344 E(ELEC)=-20479.581 | | E(HARM)=0.000 E(CDIH)=6.741 E(NCS )=0.000 E(NOE )=26.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.685 E(kin)=33.300 temperature=2.287 | | Etotal =102.491 grad(E)=0.354 E(BOND)=24.312 E(ANGL)=24.452 | | E(DIHE)=4.897 E(IMPR)=8.695 E(VDW )=36.237 E(ELEC)=86.849 | | E(HARM)=0.000 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=2.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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 4884 SELRPN: 849 atoms have been selected out of 4884 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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 velocity [A/ps] : -0.00466 0.01220 -0.00325 ang. mom. [amu A/ps] :-103759.80246 -29773.53160 5383.87147 kin. ener. [Kcal/mol] : 0.05283 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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)=-13166.858 E(kin)=1808.372 temperature=124.217 | | Etotal =-14975.230 grad(E)=19.899 E(BOND)=1118.132 E(ANGL)=763.734 | | E(DIHE)=2261.032 E(IMPR)=179.318 E(VDW )=1147.118 E(ELEC)=-20478.731 | | E(HARM)=0.000 E(CDIH)=6.938 E(NCS )=0.000 E(NOE )=27.228 | | 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 634365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13585.214 E(kin)=1849.114 temperature=127.016 | | Etotal =-15434.327 grad(E)=18.055 E(BOND)=1010.660 E(ANGL)=623.629 | | E(DIHE)=2264.670 E(IMPR)=165.226 E(VDW )=1185.872 E(ELEC)=-20712.961 | | E(HARM)=0.000 E(CDIH)=5.701 E(NCS )=0.000 E(NOE )=22.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13419.881 E(kin)=1871.138 temperature=128.528 | | Etotal =-15291.019 grad(E)=18.509 E(BOND)=1017.390 E(ANGL)=666.485 | | E(DIHE)=2266.402 E(IMPR)=161.492 E(VDW )=1130.123 E(ELEC)=-20562.760 | | E(HARM)=0.000 E(CDIH)=7.258 E(NCS )=0.000 E(NOE )=22.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.573 E(kin)=27.608 temperature=1.896 | | Etotal =111.453 grad(E)=0.362 E(BOND)=26.276 E(ANGL)=28.732 | | E(DIHE)=2.427 E(IMPR)=7.165 E(VDW )=21.804 E(ELEC)=70.981 | | E(HARM)=0.000 E(CDIH)=1.670 E(NCS )=0.000 E(NOE )=1.847 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13669.798 E(kin)=1840.410 temperature=126.418 | | Etotal =-15510.208 grad(E)=17.775 E(BOND)=1009.545 E(ANGL)=618.896 | | E(DIHE)=2255.123 E(IMPR)=158.867 E(VDW )=1329.739 E(ELEC)=-20905.975 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=19.185 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13633.691 E(kin)=1829.645 temperature=125.678 | | Etotal =-15463.335 grad(E)=18.003 E(BOND)=1004.467 E(ANGL)=631.639 | | E(DIHE)=2255.548 E(IMPR)=160.906 E(VDW )=1276.982 E(ELEC)=-20823.832 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=25.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.686 E(kin)=13.095 temperature=0.900 | | Etotal =25.514 grad(E)=0.171 E(BOND)=21.974 E(ANGL)=10.131 | | E(DIHE)=4.036 E(IMPR)=5.458 E(VDW )=36.401 E(ELEC)=55.244 | | E(HARM)=0.000 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=4.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13526.786 E(kin)=1850.391 temperature=127.103 | | Etotal =-15377.177 grad(E)=18.256 E(BOND)=1010.928 E(ANGL)=649.062 | | E(DIHE)=2260.975 E(IMPR)=161.199 E(VDW )=1203.553 E(ELEC)=-20693.296 | | E(HARM)=0.000 E(CDIH)=6.439 E(NCS )=0.000 E(NOE )=23.964 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.332 E(kin)=29.954 temperature=2.058 | | Etotal =118.151 grad(E)=0.380 E(BOND)=25.068 E(ANGL)=27.706 | | E(DIHE)=6.367 E(IMPR)=6.375 E(VDW )=79.323 E(ELEC)=145.206 | | E(HARM)=0.000 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=3.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13674.607 E(kin)=1822.499 temperature=125.187 | | Etotal =-15497.106 grad(E)=17.951 E(BOND)=997.721 E(ANGL)=601.675 | | E(DIHE)=2263.879 E(IMPR)=158.134 E(VDW )=1266.971 E(ELEC)=-20816.647 | | E(HARM)=0.000 E(CDIH)=6.164 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13686.550 E(kin)=1820.160 temperature=125.027 | | Etotal =-15506.710 grad(E)=17.891 E(BOND)=993.866 E(ANGL)=622.305 | | E(DIHE)=2259.685 E(IMPR)=158.153 E(VDW )=1287.675 E(ELEC)=-20859.931 | | E(HARM)=0.000 E(CDIH)=6.384 E(NCS )=0.000 E(NOE )=25.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.561 E(kin)=11.182 temperature=0.768 | | Etotal =12.276 grad(E)=0.121 E(BOND)=16.147 E(ANGL)=9.870 | | E(DIHE)=3.588 E(IMPR)=3.509 E(VDW )=21.107 E(ELEC)=28.569 | | E(HARM)=0.000 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=1.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13580.040 E(kin)=1840.314 temperature=126.411 | | Etotal =-15420.355 grad(E)=18.134 E(BOND)=1005.241 E(ANGL)=640.143 | | E(DIHE)=2260.545 E(IMPR)=160.184 E(VDW )=1231.593 E(ELEC)=-20748.841 | | E(HARM)=0.000 E(CDIH)=6.421 E(NCS )=0.000 E(NOE )=24.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.868 E(kin)=29.034 temperature=1.994 | | Etotal =114.391 grad(E)=0.361 E(BOND)=23.886 E(ANGL)=26.520 | | E(DIHE)=5.630 E(IMPR)=5.767 E(VDW )=76.915 E(ELEC)=143.175 | | E(HARM)=0.000 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=3.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13700.710 E(kin)=1831.867 temperature=125.831 | | Etotal =-15532.577 grad(E)=17.740 E(BOND)=1005.246 E(ANGL)=621.743 | | E(DIHE)=2276.114 E(IMPR)=152.772 E(VDW )=1248.624 E(ELEC)=-20863.406 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=22.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13686.973 E(kin)=1823.108 temperature=125.229 | | Etotal =-15510.082 grad(E)=17.900 E(BOND)=993.616 E(ANGL)=622.141 | | E(DIHE)=2269.004 E(IMPR)=155.374 E(VDW )=1278.074 E(ELEC)=-20858.277 | | E(HARM)=0.000 E(CDIH)=6.382 E(NCS )=0.000 E(NOE )=23.605 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.922 E(kin)=10.451 temperature=0.718 | | Etotal =14.681 grad(E)=0.124 E(BOND)=17.877 E(ANGL)=8.345 | | E(DIHE)=3.776 E(IMPR)=4.620 E(VDW )=18.071 E(ELEC)=33.936 | | E(HARM)=0.000 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=0.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13606.774 E(kin)=1836.013 temperature=126.116 | | Etotal =-15442.786 grad(E)=18.076 E(BOND)=1002.335 E(ANGL)=635.642 | | E(DIHE)=2262.660 E(IMPR)=158.981 E(VDW )=1243.214 E(ELEC)=-20776.200 | | E(HARM)=0.000 E(CDIH)=6.411 E(NCS )=0.000 E(NOE )=24.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.178 E(kin)=26.740 temperature=1.837 | | Etotal =106.665 grad(E)=0.335 E(BOND)=23.090 E(ANGL)=24.610 | | E(DIHE)=6.384 E(IMPR)=5.884 E(VDW )=70.168 E(ELEC)=133.820 | | E(HARM)=0.000 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=2.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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 4884 SELRPN: 849 atoms have been selected out of 4884 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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 velocity [A/ps] : -0.00789 -0.00276 -0.01417 ang. mom. [amu A/ps] : 43292.39539 117355.63015 55138.78798 kin. ener. [Kcal/mol] : 0.07897 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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)=-14064.407 E(kin)=1446.208 temperature=99.340 | | Etotal =-15510.615 grad(E)=17.876 E(BOND)=1005.246 E(ANGL)=643.705 | | E(DIHE)=2276.114 E(IMPR)=152.772 E(VDW )=1248.624 E(ELEC)=-20863.406 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=22.816 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14428.635 E(kin)=1487.202 temperature=102.156 | | Etotal =-15915.836 grad(E)=16.289 E(BOND)=939.703 E(ANGL)=528.276 | | E(DIHE)=2257.341 E(IMPR)=141.694 E(VDW )=1302.583 E(ELEC)=-21116.159 | | E(HARM)=0.000 E(CDIH)=6.818 E(NCS )=0.000 E(NOE )=23.908 | | 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)=-14279.845 E(kin)=1500.979 temperature=103.102 | | Etotal =-15780.823 grad(E)=16.667 E(BOND)=942.980 E(ANGL)=559.236 | | E(DIHE)=2263.787 E(IMPR)=146.330 E(VDW )=1295.301 E(ELEC)=-21017.400 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=23.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.395 E(kin)=23.946 temperature=1.645 | | Etotal =106.591 grad(E)=0.388 E(BOND)=21.595 E(ANGL)=23.076 | | E(DIHE)=7.378 E(IMPR)=3.317 E(VDW )=15.143 E(ELEC)=81.803 | | E(HARM)=0.000 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=2.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14496.716 E(kin)=1467.983 temperature=100.836 | | Etotal =-15964.699 grad(E)=15.923 E(BOND)=946.568 E(ANGL)=526.921 | | E(DIHE)=2250.155 E(IMPR)=144.003 E(VDW )=1383.966 E(ELEC)=-21243.351 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=20.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14475.905 E(kin)=1463.421 temperature=100.522 | | Etotal =-15939.326 grad(E)=16.147 E(BOND)=926.054 E(ANGL)=543.454 | | E(DIHE)=2255.264 E(IMPR)=141.081 E(VDW )=1355.410 E(ELEC)=-21189.429 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=23.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.925 E(kin)=14.370 temperature=0.987 | | Etotal =17.917 grad(E)=0.177 E(BOND)=17.112 E(ANGL)=9.006 | | E(DIHE)=2.229 E(IMPR)=3.230 E(VDW )=20.003 E(ELEC)=32.491 | | E(HARM)=0.000 E(CDIH)=0.993 E(NCS )=0.000 E(NOE )=2.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14377.875 E(kin)=1482.200 temperature=101.812 | | Etotal =-15860.075 grad(E)=16.407 E(BOND)=934.517 E(ANGL)=551.345 | | E(DIHE)=2259.525 E(IMPR)=143.705 E(VDW )=1325.355 E(ELEC)=-21103.414 | | E(HARM)=0.000 E(CDIH)=5.614 E(NCS )=0.000 E(NOE )=23.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.468 E(kin)=27.251 temperature=1.872 | | Etotal =110.101 grad(E)=0.398 E(BOND)=21.242 E(ANGL)=19.211 | | E(DIHE)=6.918 E(IMPR)=4.196 E(VDW )=34.900 E(ELEC)=106.170 | | E(HARM)=0.000 E(CDIH)=1.115 E(NCS )=0.000 E(NOE )=2.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14496.220 E(kin)=1470.067 temperature=100.979 | | Etotal =-15966.287 grad(E)=15.933 E(BOND)=937.292 E(ANGL)=530.936 | | E(DIHE)=2261.687 E(IMPR)=141.224 E(VDW )=1322.976 E(ELEC)=-21183.091 | | E(HARM)=0.000 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=19.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14502.759 E(kin)=1455.843 temperature=100.002 | | Etotal =-15958.602 grad(E)=16.075 E(BOND)=923.373 E(ANGL)=537.269 | | E(DIHE)=2259.421 E(IMPR)=137.156 E(VDW )=1371.635 E(ELEC)=-21216.183 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=23.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.390 E(kin)=14.786 temperature=1.016 | | Etotal =15.159 grad(E)=0.183 E(BOND)=19.263 E(ANGL)=9.177 | | E(DIHE)=3.366 E(IMPR)=3.788 E(VDW )=17.992 E(ELEC)=28.422 | | E(HARM)=0.000 E(CDIH)=0.986 E(NCS )=0.000 E(NOE )=2.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14419.503 E(kin)=1473.414 temperature=101.209 | | Etotal =-15892.917 grad(E)=16.296 E(BOND)=930.802 E(ANGL)=546.653 | | E(DIHE)=2259.491 E(IMPR)=141.522 E(VDW )=1340.782 E(ELEC)=-21141.004 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=23.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.037 E(kin)=26.876 temperature=1.846 | | Etotal =101.564 grad(E)=0.376 E(BOND)=21.262 E(ANGL)=17.837 | | E(DIHE)=5.974 E(IMPR)=5.104 E(VDW )=37.361 E(ELEC)=103.005 | | E(HARM)=0.000 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=2.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14477.853 E(kin)=1456.909 temperature=100.075 | | Etotal =-15934.761 grad(E)=16.160 E(BOND)=946.623 E(ANGL)=552.293 | | E(DIHE)=2265.181 E(IMPR)=143.834 E(VDW )=1336.740 E(ELEC)=-21209.459 | | E(HARM)=0.000 E(CDIH)=4.736 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14486.721 E(kin)=1453.365 temperature=99.832 | | Etotal =-15940.086 grad(E)=16.108 E(BOND)=925.043 E(ANGL)=543.277 | | E(DIHE)=2267.249 E(IMPR)=139.352 E(VDW )=1306.249 E(ELEC)=-21148.021 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=21.869 | | 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)=5.540 E(kin)=11.367 temperature=0.781 | | Etotal =11.719 grad(E)=0.109 E(BOND)=18.574 E(ANGL)=9.743 | | E(DIHE)=3.268 E(IMPR)=3.857 E(VDW )=20.148 E(ELEC)=30.277 | | E(HARM)=0.000 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=1.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14436.308 E(kin)=1468.402 temperature=100.865 | | Etotal =-15904.709 grad(E)=16.249 E(BOND)=929.363 E(ANGL)=545.809 | | E(DIHE)=2261.430 E(IMPR)=140.980 E(VDW )=1332.149 E(ELEC)=-21142.758 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=22.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.823 E(kin)=25.484 temperature=1.750 | | Etotal =90.487 grad(E)=0.340 E(BOND)=20.774 E(ANGL)=16.263 | | E(DIHE)=6.381 E(IMPR)=4.913 E(VDW )=37.040 E(ELEC)=90.531 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=2.491 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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 4884 SELRPN: 849 atoms have been selected out of 4884 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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 velocity [A/ps] : -0.00832 0.00377 -0.00338 ang. mom. [amu A/ps] : -51636.04999 -88528.01588 41408.93156 kin. ener. [Kcal/mol] : 0.02765 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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)=-14865.368 E(kin)=1069.393 temperature=73.457 | | Etotal =-15934.761 grad(E)=16.160 E(BOND)=946.623 E(ANGL)=552.293 | | E(DIHE)=2265.181 E(IMPR)=143.834 E(VDW )=1336.740 E(ELEC)=-21209.459 | | E(HARM)=0.000 E(CDIH)=4.736 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 | ------------------------------------------------------------------------------- NBONDS: found 639544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15231.945 E(kin)=1105.138 temperature=75.912 | | Etotal =-16337.083 grad(E)=14.079 E(BOND)=847.380 E(ANGL)=458.616 | | E(DIHE)=2256.841 E(IMPR)=128.269 E(VDW )=1369.405 E(ELEC)=-21420.275 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=18.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15100.524 E(kin)=1136.765 temperature=78.084 | | Etotal =-16237.289 grad(E)=14.473 E(BOND)=851.769 E(ANGL)=481.689 | | E(DIHE)=2264.733 E(IMPR)=124.014 E(VDW )=1307.557 E(ELEC)=-21293.757 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=22.145 | | 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)=116.200 E(kin)=28.382 temperature=1.950 | | Etotal =95.629 grad(E)=0.406 E(BOND)=24.938 E(ANGL)=22.844 | | E(DIHE)=2.678 E(IMPR)=4.480 E(VDW )=25.538 E(ELEC)=56.101 | | E(HARM)=0.000 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=1.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15289.819 E(kin)=1108.842 temperature=76.166 | | Etotal =-16398.661 grad(E)=13.714 E(BOND)=850.747 E(ANGL)=451.307 | | E(DIHE)=2252.513 E(IMPR)=117.485 E(VDW )=1439.983 E(ELEC)=-21539.719 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=23.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15271.671 E(kin)=1098.771 temperature=75.475 | | Etotal =-16370.442 grad(E)=13.929 E(BOND)=832.725 E(ANGL)=459.005 | | E(DIHE)=2256.636 E(IMPR)=121.652 E(VDW )=1405.047 E(ELEC)=-21473.281 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=22.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.888 E(kin)=11.766 temperature=0.808 | | Etotal =17.528 grad(E)=0.129 E(BOND)=19.051 E(ANGL)=6.658 | | E(DIHE)=3.213 E(IMPR)=4.315 E(VDW )=22.373 E(ELEC)=34.550 | | E(HARM)=0.000 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=2.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15186.098 E(kin)=1117.768 temperature=76.779 | | Etotal =-16303.866 grad(E)=14.201 E(BOND)=842.247 E(ANGL)=470.347 | | E(DIHE)=2260.685 E(IMPR)=122.833 E(VDW )=1356.302 E(ELEC)=-21383.519 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=22.265 | | 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 100 steps ----------------------- | E(kin)+E(total)=119.306 E(kin)=28.859 temperature=1.982 | | Etotal =95.700 grad(E)=0.406 E(BOND)=24.147 E(ANGL)=20.291 | | E(DIHE)=5.014 E(IMPR)=4.554 E(VDW )=54.336 E(ELEC)=101.132 | | E(HARM)=0.000 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=2.055 | | 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 642178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15299.849 E(kin)=1095.031 temperature=75.218 | | Etotal =-16394.880 grad(E)=13.878 E(BOND)=866.522 E(ANGL)=450.269 | | E(DIHE)=2250.685 E(IMPR)=119.584 E(VDW )=1489.656 E(ELEC)=-21598.030 | | E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=20.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15307.938 E(kin)=1092.987 temperature=75.077 | | Etotal =-16400.926 grad(E)=13.803 E(BOND)=835.081 E(ANGL)=459.892 | | E(DIHE)=2250.918 E(IMPR)=120.813 E(VDW )=1447.256 E(ELEC)=-21542.311 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=22.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.951 E(kin)=9.227 temperature=0.634 | | Etotal =7.944 grad(E)=0.078 E(BOND)=18.250 E(ANGL)=6.980 | | E(DIHE)=2.322 E(IMPR)=3.456 E(VDW )=19.697 E(ELEC)=22.370 | | E(HARM)=0.000 E(CDIH)=0.794 E(NCS )=0.000 E(NOE )=1.521 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15226.711 E(kin)=1109.508 temperature=76.212 | | Etotal =-16336.219 grad(E)=14.068 E(BOND)=839.858 E(ANGL)=466.862 | | E(DIHE)=2257.429 E(IMPR)=122.159 E(VDW )=1386.620 E(ELEC)=-21436.450 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=22.216 | | E(COUP)=0.000 E(CARB)=0.000 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)=113.121 E(kin)=26.834 temperature=1.843 | | Etotal =90.665 grad(E)=0.383 E(BOND)=22.609 E(ANGL)=17.749 | | E(DIHE)=6.305 E(IMPR)=4.326 E(VDW )=62.737 E(ELEC)=112.199 | | E(HARM)=0.000 E(CDIH)=0.787 E(NCS )=0.000 E(NOE )=1.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15276.996 E(kin)=1095.434 temperature=75.245 | | Etotal =-16372.430 grad(E)=13.888 E(BOND)=864.147 E(ANGL)=473.785 | | E(DIHE)=2258.997 E(IMPR)=120.318 E(VDW )=1388.186 E(ELEC)=-21502.010 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=18.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15292.783 E(kin)=1089.117 temperature=74.811 | | Etotal =-16381.900 grad(E)=13.855 E(BOND)=834.823 E(ANGL)=461.819 | | E(DIHE)=2253.851 E(IMPR)=119.964 E(VDW )=1450.380 E(ELEC)=-21530.623 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=22.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.928 E(kin)=7.638 temperature=0.525 | | Etotal =11.253 grad(E)=0.076 E(BOND)=18.542 E(ANGL)=7.845 | | E(DIHE)=3.291 E(IMPR)=3.515 E(VDW )=39.593 E(ELEC)=45.151 | | E(HARM)=0.000 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=1.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15243.229 E(kin)=1104.410 temperature=75.862 | | Etotal =-16347.639 grad(E)=14.015 E(BOND)=838.599 E(ANGL)=465.601 | | E(DIHE)=2256.535 E(IMPR)=121.611 E(VDW )=1402.560 E(ELEC)=-21459.993 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=22.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.135 E(kin)=25.152 temperature=1.728 | | Etotal =81.167 grad(E)=0.347 E(BOND)=21.773 E(ANGL)=16.013 | | E(DIHE)=5.910 E(IMPR)=4.246 E(VDW )=64.079 E(ELEC)=107.768 | | E(HARM)=0.000 E(CDIH)=0.993 E(NCS )=0.000 E(NOE )=1.857 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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 4884 SELRPN: 849 atoms have been selected out of 4884 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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 velocity [A/ps] : 0.00108 0.00469 -0.00240 ang. mom. [amu A/ps] : 43213.13141 15310.83421 -22865.15330 kin. ener. [Kcal/mol] : 0.00845 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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)=-15634.596 E(kin)=737.835 temperature=50.682 | | Etotal =-16372.430 grad(E)=13.888 E(BOND)=864.147 E(ANGL)=473.785 | | E(DIHE)=2258.997 E(IMPR)=120.318 E(VDW )=1388.186 E(ELEC)=-21502.010 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=18.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16034.979 E(kin)=737.229 temperature=50.640 | | Etotal =-16772.208 grad(E)=11.556 E(BOND)=776.274 E(ANGL)=386.345 | | E(DIHE)=2253.322 E(IMPR)=98.511 E(VDW )=1481.458 E(ELEC)=-21792.853 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=19.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15894.199 E(kin)=776.498 temperature=53.338 | | Etotal =-16670.698 grad(E)=11.895 E(BOND)=762.587 E(ANGL)=401.284 | | E(DIHE)=2252.952 E(IMPR)=105.333 E(VDW )=1406.212 E(ELEC)=-21624.667 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=20.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.240 E(kin)=28.964 temperature=1.990 | | Etotal =99.713 grad(E)=0.543 E(BOND)=24.078 E(ANGL)=19.139 | | E(DIHE)=2.674 E(IMPR)=5.411 E(VDW )=34.544 E(ELEC)=94.490 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=1.521 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16083.926 E(kin)=732.342 temperature=50.305 | | Etotal =-16816.268 grad(E)=11.126 E(BOND)=762.065 E(ANGL)=378.213 | | E(DIHE)=2256.678 E(IMPR)=101.925 E(VDW )=1508.443 E(ELEC)=-21848.807 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=21.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16066.573 E(kin)=733.525 temperature=50.386 | | Etotal =-16800.098 grad(E)=11.261 E(BOND)=746.380 E(ANGL)=380.774 | | E(DIHE)=2256.039 E(IMPR)=101.940 E(VDW )=1519.046 E(ELEC)=-21829.493 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=20.837 | | 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)=13.367 E(kin)=8.931 temperature=0.613 | | Etotal =13.973 grad(E)=0.224 E(BOND)=20.004 E(ANGL)=8.771 | | E(DIHE)=1.882 E(IMPR)=3.255 E(VDW )=10.828 E(ELEC)=24.970 | | E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=0.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15980.386 E(kin)=755.012 temperature=51.862 | | Etotal =-16735.398 grad(E)=11.578 E(BOND)=754.484 E(ANGL)=391.029 | | E(DIHE)=2254.495 E(IMPR)=103.636 E(VDW )=1462.629 E(ELEC)=-21727.080 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=20.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.929 E(kin)=30.348 temperature=2.085 | | Etotal =96.203 grad(E)=0.523 E(BOND)=23.571 E(ANGL)=18.077 | | E(DIHE)=2.780 E(IMPR)=4.777 E(VDW )=61.953 E(ELEC)=123.549 | | E(HARM)=0.000 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=1.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16091.577 E(kin)=740.312 temperature=50.852 | | Etotal =-16831.889 grad(E)=10.957 E(BOND)=758.595 E(ANGL)=364.696 | | E(DIHE)=2258.878 E(IMPR)=101.850 E(VDW )=1500.790 E(ELEC)=-21838.093 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=17.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16087.977 E(kin)=728.962 temperature=50.072 | | Etotal =-16816.939 grad(E)=11.181 E(BOND)=745.541 E(ANGL)=373.717 | | E(DIHE)=2260.184 E(IMPR)=102.720 E(VDW )=1503.111 E(ELEC)=-21826.993 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=20.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.680 E(kin)=6.906 temperature=0.474 | | Etotal =7.622 grad(E)=0.137 E(BOND)=20.065 E(ANGL)=6.850 | | E(DIHE)=1.884 E(IMPR)=3.661 E(VDW )=6.456 E(ELEC)=19.904 | | E(HARM)=0.000 E(CDIH)=0.618 E(NCS )=0.000 E(NOE )=1.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16016.250 E(kin)=746.328 temperature=51.265 | | Etotal =-16762.578 grad(E)=11.446 E(BOND)=751.503 E(ANGL)=385.258 | | E(DIHE)=2256.392 E(IMPR)=103.331 E(VDW )=1476.123 E(ELEC)=-21760.384 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=20.677 | | 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 150 steps ----------------------- | E(kin)+E(total)=112.478 E(kin)=27.941 temperature=1.919 | | Etotal =87.561 grad(E)=0.473 E(BOND)=22.856 E(ANGL)=17.323 | | E(DIHE)=3.678 E(IMPR)=4.457 E(VDW )=54.193 E(ELEC)=111.922 | | E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=1.345 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16057.929 E(kin)=717.575 temperature=49.290 | | Etotal =-16775.504 grad(E)=11.513 E(BOND)=773.036 E(ANGL)=392.326 | | E(DIHE)=2246.418 E(IMPR)=109.651 E(VDW )=1457.803 E(ELEC)=-21781.740 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=22.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16077.264 E(kin)=723.609 temperature=49.705 | | Etotal =-16800.873 grad(E)=11.214 E(BOND)=744.329 E(ANGL)=388.022 | | E(DIHE)=2253.104 E(IMPR)=101.910 E(VDW )=1470.327 E(ELEC)=-21783.987 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=20.708 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.359 E(kin)=5.485 temperature=0.377 | | Etotal =13.816 grad(E)=0.102 E(BOND)=17.396 E(ANGL)=7.756 | | E(DIHE)=4.633 E(IMPR)=3.077 E(VDW )=12.923 E(ELEC)=27.772 | | E(HARM)=0.000 E(CDIH)=0.703 E(NCS )=0.000 E(NOE )=1.265 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16031.504 E(kin)=740.648 temperature=50.875 | | Etotal =-16772.152 grad(E)=11.388 E(BOND)=749.709 E(ANGL)=385.949 | | E(DIHE)=2255.570 E(IMPR)=102.976 E(VDW )=1474.674 E(ELEC)=-21766.285 | | E(HARM)=0.000 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=20.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.117 E(kin)=26.265 temperature=1.804 | | Etotal =77.929 grad(E)=0.425 E(BOND)=21.842 E(ANGL)=15.542 | | E(DIHE)=4.188 E(IMPR)=4.201 E(VDW )=47.441 E(ELEC)=98.449 | | E(HARM)=0.000 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=1.325 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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 4884 SELRPN: 849 atoms have been selected out of 4884 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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 velocity [A/ps] : -0.01041 -0.00599 0.00184 ang. mom. [amu A/ps] : -44360.80257 58199.84974 15105.73403 kin. ener. [Kcal/mol] : 0.04304 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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)=-16408.938 E(kin)=366.566 temperature=25.179 | | Etotal =-16775.504 grad(E)=11.513 E(BOND)=773.036 E(ANGL)=392.326 | | E(DIHE)=2246.418 E(IMPR)=109.651 E(VDW )=1457.803 E(ELEC)=-21781.740 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=22.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16818.033 E(kin)=384.469 temperature=26.409 | | Etotal =-17202.502 grad(E)=7.850 E(BOND)=677.164 E(ANGL)=301.748 | | E(DIHE)=2247.633 E(IMPR)=84.087 E(VDW )=1476.493 E(ELEC)=-22012.982 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=19.708 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16669.957 E(kin)=413.845 temperature=28.427 | | Etotal =-17083.803 grad(E)=8.654 E(BOND)=671.479 E(ANGL)=322.309 | | E(DIHE)=2248.809 E(IMPR)=88.544 E(VDW )=1456.613 E(ELEC)=-21894.850 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=19.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.087 E(kin)=28.128 temperature=1.932 | | Etotal =100.347 grad(E)=0.734 E(BOND)=22.735 E(ANGL)=19.991 | | E(DIHE)=1.911 E(IMPR)=4.517 E(VDW )=12.328 E(ELEC)=73.810 | | E(HARM)=0.000 E(CDIH)=0.395 E(NCS )=0.000 E(NOE )=1.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16860.496 E(kin)=365.951 temperature=25.137 | | Etotal =-17226.447 grad(E)=7.681 E(BOND)=679.597 E(ANGL)=294.531 | | E(DIHE)=2248.541 E(IMPR)=83.145 E(VDW )=1570.927 E(ELEC)=-22125.893 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=19.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16847.820 E(kin)=368.654 temperature=25.323 | | Etotal =-17216.474 grad(E)=7.775 E(BOND)=657.872 E(ANGL)=299.257 | | E(DIHE)=2248.759 E(IMPR)=82.828 E(VDW )=1532.130 E(ELEC)=-22060.996 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=20.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.505 E(kin)=7.740 temperature=0.532 | | Etotal =9.987 grad(E)=0.206 E(BOND)=15.881 E(ANGL)=5.641 | | E(DIHE)=2.307 E(IMPR)=3.070 E(VDW )=30.864 E(ELEC)=39.521 | | E(HARM)=0.000 E(CDIH)=0.525 E(NCS )=0.000 E(NOE )=0.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16758.888 E(kin)=391.250 temperature=26.875 | | Etotal =-17150.138 grad(E)=8.215 E(BOND)=664.676 E(ANGL)=310.783 | | E(DIHE)=2248.784 E(IMPR)=85.686 E(VDW )=1494.372 E(ELEC)=-21977.923 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=19.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.656 E(kin)=30.596 temperature=2.102 | | Etotal =97.391 grad(E)=0.695 E(BOND)=20.756 E(ANGL)=18.670 | | E(DIHE)=2.119 E(IMPR)=4.804 E(VDW )=44.475 E(ELEC)=102.010 | | E(HARM)=0.000 E(CDIH)=0.602 E(NCS )=0.000 E(NOE )=1.237 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16863.202 E(kin)=372.803 temperature=25.608 | | Etotal =-17236.005 grad(E)=7.573 E(BOND)=664.939 E(ANGL)=291.389 | | E(DIHE)=2246.997 E(IMPR)=80.074 E(VDW )=1551.326 E(ELEC)=-22095.402 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=20.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16866.065 E(kin)=364.464 temperature=25.035 | | Etotal =-17230.529 grad(E)=7.682 E(BOND)=654.737 E(ANGL)=298.751 | | E(DIHE)=2248.367 E(IMPR)=82.085 E(VDW )=1561.470 E(ELEC)=-22100.313 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=20.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.804 E(kin)=5.879 temperature=0.404 | | Etotal =5.799 grad(E)=0.109 E(BOND)=14.772 E(ANGL)=4.050 | | E(DIHE)=1.313 E(IMPR)=2.776 E(VDW )=4.636 E(ELEC)=13.705 | | E(HARM)=0.000 E(CDIH)=0.417 E(NCS )=0.000 E(NOE )=1.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16794.614 E(kin)=382.321 temperature=26.262 | | Etotal =-17176.935 grad(E)=8.037 E(BOND)=661.363 E(ANGL)=306.772 | | E(DIHE)=2248.645 E(IMPR)=84.486 E(VDW )=1516.738 E(ELEC)=-22018.719 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=19.949 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.643 E(kin)=28.196 temperature=1.937 | | Etotal =88.152 grad(E)=0.624 E(BOND)=19.542 E(ANGL)=16.432 | | E(DIHE)=1.899 E(IMPR)=4.565 E(VDW )=48.232 E(ELEC)=101.630 | | E(HARM)=0.000 E(CDIH)=0.549 E(NCS )=0.000 E(NOE )=1.303 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16826.256 E(kin)=356.262 temperature=24.472 | | Etotal =-17182.518 grad(E)=8.049 E(BOND)=679.273 E(ANGL)=311.376 | | E(DIHE)=2247.315 E(IMPR)=84.674 E(VDW )=1501.462 E(ELEC)=-22029.520 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=18.898 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16849.866 E(kin)=359.161 temperature=24.671 | | Etotal =-17209.028 grad(E)=7.767 E(BOND)=653.759 E(ANGL)=300.703 | | E(DIHE)=2247.393 E(IMPR)=82.349 E(VDW )=1510.093 E(ELEC)=-22027.724 | | E(HARM)=0.000 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=20.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.387 E(kin)=4.330 temperature=0.297 | | Etotal =14.468 grad(E)=0.093 E(BOND)=14.486 E(ANGL)=4.938 | | E(DIHE)=0.812 E(IMPR)=2.224 E(VDW )=13.016 E(ELEC)=23.309 | | E(HARM)=0.000 E(CDIH)=0.434 E(NCS )=0.000 E(NOE )=0.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16808.427 E(kin)=376.531 temperature=25.864 | | Etotal =-17184.958 grad(E)=7.970 E(BOND)=659.462 E(ANGL)=305.255 | | E(DIHE)=2248.332 E(IMPR)=83.952 E(VDW )=1515.077 E(ELEC)=-22020.970 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=20.130 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.473 E(kin)=26.487 temperature=1.819 | | Etotal =77.932 grad(E)=0.555 E(BOND)=18.701 E(ANGL)=14.681 | | E(DIHE)=1.779 E(IMPR)=4.210 E(VDW )=42.372 E(ELEC)=88.868 | | E(HARM)=0.000 E(CDIH)=0.524 E(NCS )=0.000 E(NOE )=1.211 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.53480 -1.77912 -21.60373 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= 14652 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17182.518 grad(E)=8.049 E(BOND)=679.273 E(ANGL)=311.376 | | E(DIHE)=2247.315 E(IMPR)=84.674 E(VDW )=1501.462 E(ELEC)=-22029.520 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=18.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17190.420 grad(E)=7.758 E(BOND)=675.259 E(ANGL)=308.128 | | E(DIHE)=2247.265 E(IMPR)=83.944 E(VDW )=1501.397 E(ELEC)=-22029.319 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=18.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17248.369 grad(E)=5.401 E(BOND)=644.135 E(ANGL)=284.801 | | E(DIHE)=2246.862 E(IMPR)=79.462 E(VDW )=1500.904 E(ELEC)=-22027.518 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=19.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17293.153 grad(E)=4.716 E(BOND)=609.400 E(ANGL)=269.901 | | E(DIHE)=2246.315 E(IMPR)=81.469 E(VDW )=1500.416 E(ELEC)=-22024.032 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=19.216 | | E(COUP)=0.000 E(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 =-17309.131 grad(E)=7.105 E(BOND)=586.148 E(ANGL)=264.383 | | E(DIHE)=2247.083 E(IMPR)=92.256 E(VDW )=1498.962 E(ELEC)=-22021.378 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=19.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17317.198 grad(E)=4.156 E(BOND)=592.420 E(ANGL)=265.685 | | E(DIHE)=2246.771 E(IMPR)=77.443 E(VDW )=1499.446 E(ELEC)=-22022.351 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=19.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17343.713 grad(E)=2.314 E(BOND)=578.842 E(ANGL)=258.229 | | E(DIHE)=2246.921 E(IMPR)=72.244 E(VDW )=1497.842 E(ELEC)=-22021.134 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=19.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17349.389 grad(E)=2.617 E(BOND)=575.334 E(ANGL)=255.636 | | E(DIHE)=2247.077 E(IMPR)=72.626 E(VDW )=1496.826 E(ELEC)=-22020.259 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=19.459 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17360.524 grad(E)=3.082 E(BOND)=569.295 E(ANGL)=252.110 | | E(DIHE)=2246.733 E(IMPR)=72.521 E(VDW )=1495.201 E(ELEC)=-22019.888 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=19.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-17360.708 grad(E)=2.718 E(BOND)=569.723 E(ANGL)=252.341 | | E(DIHE)=2246.767 E(IMPR)=71.534 E(VDW )=1495.374 E(ELEC)=-22019.930 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=19.491 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17373.428 grad(E)=2.550 E(BOND)=564.657 E(ANGL)=249.205 | | E(DIHE)=2246.604 E(IMPR)=69.704 E(VDW )=1493.426 E(ELEC)=-22020.725 | | E(HARM)=0.000 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=19.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17373.625 grad(E)=2.884 E(BOND)=564.331 E(ANGL)=248.988 | | E(DIHE)=2246.586 E(IMPR)=70.394 E(VDW )=1493.171 E(ELEC)=-22020.837 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=19.542 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17387.172 grad(E)=2.707 E(BOND)=561.400 E(ANGL)=245.432 | | E(DIHE)=2246.390 E(IMPR)=69.125 E(VDW )=1490.557 E(ELEC)=-22023.835 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=19.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17387.204 grad(E)=2.842 E(BOND)=561.394 E(ANGL)=245.347 | | E(DIHE)=2246.382 E(IMPR)=69.463 E(VDW )=1490.436 E(ELEC)=-22023.987 | | E(HARM)=0.000 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=19.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17395.962 grad(E)=3.349 E(BOND)=561.669 E(ANGL)=242.417 | | E(DIHE)=2246.146 E(IMPR)=72.288 E(VDW )=1487.521 E(ELEC)=-22029.683 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=19.734 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17397.074 grad(E)=2.405 E(BOND)=561.011 E(ANGL)=242.773 | | E(DIHE)=2246.193 E(IMPR)=69.329 E(VDW )=1488.195 E(ELEC)=-22028.258 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=19.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17407.907 grad(E)=1.749 E(BOND)=561.116 E(ANGL)=240.145 | | E(DIHE)=2246.199 E(IMPR)=67.904 E(VDW )=1486.474 E(ELEC)=-22033.377 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=19.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17412.199 grad(E)=2.550 E(BOND)=563.637 E(ANGL)=238.644 | | E(DIHE)=2246.256 E(IMPR)=70.037 E(VDW )=1484.783 E(ELEC)=-22039.181 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=19.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17426.742 grad(E)=2.878 E(BOND)=566.649 E(ANGL)=236.787 | | E(DIHE)=2245.817 E(IMPR)=71.579 E(VDW )=1482.218 E(ELEC)=-22053.542 | | E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=19.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17426.764 grad(E)=2.768 E(BOND)=566.403 E(ANGL)=236.746 | | E(DIHE)=2245.831 E(IMPR)=71.229 E(VDW )=1482.293 E(ELEC)=-22053.006 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=19.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17433.286 grad(E)=3.976 E(BOND)=572.008 E(ANGL)=237.495 | | E(DIHE)=2245.022 E(IMPR)=75.765 E(VDW )=1480.393 E(ELEC)=-22067.589 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=19.718 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17436.146 grad(E)=2.365 E(BOND)=568.989 E(ANGL)=236.720 | | E(DIHE)=2245.294 E(IMPR)=70.681 E(VDW )=1480.932 E(ELEC)=-22062.412 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=19.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17445.364 grad(E)=1.382 E(BOND)=570.820 E(ANGL)=235.210 | | E(DIHE)=2245.281 E(IMPR)=68.823 E(VDW )=1479.796 E(ELEC)=-22068.686 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=19.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17446.616 grad(E)=1.702 E(BOND)=573.070 E(ANGL)=234.991 | | E(DIHE)=2245.287 E(IMPR)=69.422 E(VDW )=1479.318 E(ELEC)=-22071.992 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=19.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17452.548 grad(E)=1.648 E(BOND)=573.372 E(ANGL)=233.821 | | E(DIHE)=2245.409 E(IMPR)=68.435 E(VDW )=1478.284 E(ELEC)=-22075.100 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=19.713 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17452.602 grad(E)=1.811 E(BOND)=573.538 E(ANGL)=233.788 | | E(DIHE)=2245.424 E(IMPR)=68.654 E(VDW )=1478.189 E(ELEC)=-22075.423 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=19.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17458.666 grad(E)=1.906 E(BOND)=572.577 E(ANGL)=233.099 | | E(DIHE)=2245.241 E(IMPR)=68.234 E(VDW )=1477.168 E(ELEC)=-22078.292 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=19.743 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17458.667 grad(E)=1.931 E(BOND)=572.581 E(ANGL)=233.102 | | E(DIHE)=2245.239 E(IMPR)=68.278 E(VDW )=1477.157 E(ELEC)=-22078.330 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=19.743 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17465.984 grad(E)=1.640 E(BOND)=570.002 E(ANGL)=232.906 | | E(DIHE)=2245.024 E(IMPR)=67.580 E(VDW )=1476.541 E(ELEC)=-22081.373 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=19.746 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17466.308 grad(E)=2.005 E(BOND)=569.732 E(ANGL)=233.132 | | E(DIHE)=2244.977 E(IMPR)=68.222 E(VDW )=1476.435 E(ELEC)=-22082.158 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=19.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17470.067 grad(E)=2.975 E(BOND)=567.367 E(ANGL)=234.469 | | E(DIHE)=2244.629 E(IMPR)=70.741 E(VDW )=1476.157 E(ELEC)=-22086.618 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=19.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17471.375 grad(E)=1.855 E(BOND)=567.695 E(ANGL)=233.749 | | E(DIHE)=2244.740 E(IMPR)=68.139 E(VDW )=1476.190 E(ELEC)=-22085.120 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=19.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17476.134 grad(E)=1.275 E(BOND)=565.984 E(ANGL)=234.206 | | E(DIHE)=2244.493 E(IMPR)=67.696 E(VDW )=1476.142 E(ELEC)=-22087.686 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=19.612 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17476.178 grad(E)=1.396 E(BOND)=565.922 E(ANGL)=234.318 | | E(DIHE)=2244.468 E(IMPR)=67.911 E(VDW )=1476.147 E(ELEC)=-22087.957 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=19.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17480.001 grad(E)=1.081 E(BOND)=564.484 E(ANGL)=234.062 | | E(DIHE)=2244.335 E(IMPR)=67.355 E(VDW )=1476.240 E(ELEC)=-22089.386 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=19.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17480.742 grad(E)=1.547 E(BOND)=563.987 E(ANGL)=234.193 | | E(DIHE)=2244.256 E(IMPR)=67.967 E(VDW )=1476.345 E(ELEC)=-22090.345 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=19.462 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17484.686 grad(E)=2.043 E(BOND)=563.224 E(ANGL)=233.262 | | E(DIHE)=2244.013 E(IMPR)=69.145 E(VDW )=1477.090 E(ELEC)=-22094.135 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=19.311 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17484.760 grad(E)=1.790 E(BOND)=563.223 E(ANGL)=233.303 | | E(DIHE)=2244.039 E(IMPR)=68.639 E(VDW )=1476.989 E(ELEC)=-22093.684 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=19.328 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17490.216 grad(E)=1.086 E(BOND)=563.138 E(ANGL)=232.430 | | E(DIHE)=2243.875 E(IMPR)=67.829 E(VDW )=1478.089 E(ELEC)=-22098.270 | | E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=19.229 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17491.015 grad(E)=1.371 E(BOND)=563.769 E(ANGL)=232.421 | | E(DIHE)=2243.795 E(IMPR)=68.331 E(VDW )=1478.783 E(ELEC)=-22100.807 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=19.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17495.925 grad(E)=1.206 E(BOND)=565.039 E(ANGL)=232.258 | | E(DIHE)=2243.740 E(IMPR)=67.884 E(VDW )=1479.939 E(ELEC)=-22107.383 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=19.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17496.590 grad(E)=1.692 E(BOND)=566.373 E(ANGL)=232.581 | | E(DIHE)=2243.723 E(IMPR)=68.371 E(VDW )=1480.617 E(ELEC)=-22110.838 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=19.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17498.195 grad(E)=2.770 E(BOND)=569.848 E(ANGL)=232.583 | | E(DIHE)=2243.829 E(IMPR)=70.730 E(VDW )=1482.842 E(ELEC)=-22120.495 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=19.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17499.846 grad(E)=1.461 E(BOND)=568.050 E(ANGL)=232.362 | | E(DIHE)=2243.776 E(IMPR)=68.079 E(VDW )=1481.866 E(ELEC)=-22116.488 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=19.032 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17503.477 grad(E)=1.017 E(BOND)=568.011 E(ANGL)=231.214 | | E(DIHE)=2243.820 E(IMPR)=67.749 E(VDW )=1483.044 E(ELEC)=-22119.767 | | E(HARM)=0.000 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=19.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17504.615 grad(E)=1.419 E(BOND)=568.805 E(ANGL)=230.604 | | E(DIHE)=2243.878 E(IMPR)=68.293 E(VDW )=1484.249 E(ELEC)=-22122.885 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=18.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17506.173 grad(E)=2.489 E(BOND)=570.855 E(ANGL)=229.088 | | E(DIHE)=2243.965 E(IMPR)=69.827 E(VDW )=1486.769 E(ELEC)=-22129.181 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=18.993 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-17507.327 grad(E)=1.400 E(BOND)=569.757 E(ANGL)=229.527 | | E(DIHE)=2243.924 E(IMPR)=67.956 E(VDW )=1485.738 E(ELEC)=-22126.703 | | E(HARM)=0.000 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=18.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17510.385 grad(E)=1.084 E(BOND)=570.852 E(ANGL)=228.584 | | E(DIHE)=2243.968 E(IMPR)=67.584 E(VDW )=1487.151 E(ELEC)=-22131.069 | | E(HARM)=0.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=19.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17510.463 grad(E)=1.260 E(BOND)=571.185 E(ANGL)=228.489 | | E(DIHE)=2243.979 E(IMPR)=67.774 E(VDW )=1487.428 E(ELEC)=-22131.886 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=19.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17513.126 grad(E)=1.314 E(BOND)=571.504 E(ANGL)=228.272 | | E(DIHE)=2243.888 E(IMPR)=67.747 E(VDW )=1488.801 E(ELEC)=-22135.924 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=19.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17513.132 grad(E)=1.376 E(BOND)=571.541 E(ANGL)=228.277 | | E(DIHE)=2243.884 E(IMPR)=67.828 E(VDW )=1488.871 E(ELEC)=-22136.120 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=19.079 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17516.464 grad(E)=1.008 E(BOND)=570.576 E(ANGL)=228.218 | | E(DIHE)=2243.731 E(IMPR)=67.385 E(VDW )=1490.367 E(ELEC)=-22139.292 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=19.139 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-17516.685 grad(E)=1.259 E(BOND)=570.464 E(ANGL)=228.356 | | E(DIHE)=2243.686 E(IMPR)=67.707 E(VDW )=1490.891 E(ELEC)=-22140.340 | | E(HARM)=0.000 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=19.161 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-17520.205 grad(E)=0.904 E(BOND)=568.075 E(ANGL)=228.197 | | E(DIHE)=2243.669 E(IMPR)=66.981 E(VDW )=1492.708 E(ELEC)=-22142.458 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=19.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17520.323 grad(E)=1.067 E(BOND)=567.741 E(ANGL)=228.291 | | E(DIHE)=2243.672 E(IMPR)=67.122 E(VDW )=1493.129 E(ELEC)=-22142.921 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=19.241 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17522.657 grad(E)=1.304 E(BOND)=566.461 E(ANGL)=228.042 | | E(DIHE)=2243.553 E(IMPR)=67.150 E(VDW )=1494.786 E(ELEC)=-22145.318 | | E(HARM)=0.000 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=19.301 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17522.682 grad(E)=1.179 E(BOND)=566.514 E(ANGL)=228.022 | | E(DIHE)=2243.563 E(IMPR)=67.025 E(VDW )=1494.625 E(ELEC)=-22145.094 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=19.295 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17523.943 grad(E)=1.563 E(BOND)=566.450 E(ANGL)=228.071 | | E(DIHE)=2243.436 E(IMPR)=67.630 E(VDW )=1496.335 E(ELEC)=-22148.501 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=19.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17524.292 grad(E)=0.998 E(BOND)=566.339 E(ANGL)=227.973 | | E(DIHE)=2243.473 E(IMPR)=66.921 E(VDW )=1495.780 E(ELEC)=-22147.419 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=19.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17526.025 grad(E)=0.726 E(BOND)=566.396 E(ANGL)=228.084 | | E(DIHE)=2243.349 E(IMPR)=66.808 E(VDW )=1496.709 E(ELEC)=-22149.975 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=19.361 | | 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= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-17526.642 grad(E)=1.050 E(BOND)=566.817 E(ANGL)=228.434 | | E(DIHE)=2243.228 E(IMPR)=67.232 E(VDW )=1497.719 E(ELEC)=-22152.661 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=19.389 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17528.313 grad(E)=1.637 E(BOND)=567.453 E(ANGL)=228.661 | | E(DIHE)=2243.146 E(IMPR)=67.641 E(VDW )=1499.872 E(ELEC)=-22157.828 | | E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=19.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-17528.465 grad(E)=1.249 E(BOND)=567.219 E(ANGL)=228.552 | | E(DIHE)=2243.161 E(IMPR)=67.189 E(VDW )=1499.377 E(ELEC)=-22156.669 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=19.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17530.638 grad(E)=0.846 E(BOND)=567.627 E(ANGL)=228.154 | | E(DIHE)=2243.195 E(IMPR)=66.577 E(VDW )=1501.166 E(ELEC)=-22160.238 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=19.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17530.721 grad(E)=1.004 E(BOND)=567.825 E(ANGL)=228.130 | | E(DIHE)=2243.206 E(IMPR)=66.670 E(VDW )=1501.602 E(ELEC)=-22161.085 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=19.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17532.658 grad(E)=0.738 E(BOND)=568.234 E(ANGL)=227.280 | | E(DIHE)=2243.137 E(IMPR)=66.394 E(VDW )=1503.190 E(ELEC)=-22163.835 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=19.471 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-17532.901 grad(E)=0.985 E(BOND)=568.637 E(ANGL)=226.977 | | E(DIHE)=2243.109 E(IMPR)=66.627 E(VDW )=1504.008 E(ELEC)=-22165.214 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=19.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17534.514 grad(E)=1.269 E(BOND)=570.103 E(ANGL)=226.444 | | E(DIHE)=2242.994 E(IMPR)=67.020 E(VDW )=1506.490 E(ELEC)=-22170.441 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=19.507 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-17534.599 grad(E)=1.023 E(BOND)=569.752 E(ANGL)=226.485 | | E(DIHE)=2243.013 E(IMPR)=66.725 E(VDW )=1506.026 E(ELEC)=-22169.485 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=19.502 | | E(COUP)=0.000 E(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 =-17536.501 grad(E)=0.830 E(BOND)=570.635 E(ANGL)=226.670 | | E(DIHE)=2243.051 E(IMPR)=66.156 E(VDW )=1508.216 E(ELEC)=-22174.139 | | E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=19.524 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17536.529 grad(E)=0.935 E(BOND)=570.815 E(ANGL)=226.732 | | E(DIHE)=2243.058 E(IMPR)=66.205 E(VDW )=1508.523 E(ELEC)=-22174.775 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=19.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17538.346 grad(E)=0.856 E(BOND)=571.316 E(ANGL)=226.916 | | E(DIHE)=2243.031 E(IMPR)=65.810 E(VDW )=1510.667 E(ELEC)=-22179.083 | | E(HARM)=0.000 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=19.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17538.389 grad(E)=0.994 E(BOND)=571.483 E(ANGL)=226.995 | | E(DIHE)=2243.029 E(IMPR)=65.883 E(VDW )=1511.063 E(ELEC)=-22179.859 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=19.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-17539.639 grad(E)=1.277 E(BOND)=571.298 E(ANGL)=226.994 | | E(DIHE)=2242.909 E(IMPR)=66.272 E(VDW )=1513.632 E(ELEC)=-22183.758 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=19.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-17539.790 grad(E)=0.929 E(BOND)=571.267 E(ANGL)=226.941 | | E(DIHE)=2242.937 E(IMPR)=65.862 E(VDW )=1512.986 E(ELEC)=-22182.796 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=19.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17541.460 grad(E)=0.648 E(BOND)=570.503 E(ANGL)=226.681 | | E(DIHE)=2242.953 E(IMPR)=65.603 E(VDW )=1514.644 E(ELEC)=-22184.719 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=19.440 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17541.738 grad(E)=0.871 E(BOND)=570.277 E(ANGL)=226.673 | | E(DIHE)=2242.969 E(IMPR)=65.740 E(VDW )=1515.678 E(ELEC)=-22185.884 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=19.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17542.645 grad(E)=1.572 E(BOND)=569.510 E(ANGL)=226.696 | | E(DIHE)=2242.992 E(IMPR)=66.468 E(VDW )=1518.048 E(ELEC)=-22189.057 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=19.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17542.905 grad(E)=1.033 E(BOND)=569.663 E(ANGL)=226.623 | | E(DIHE)=2242.982 E(IMPR)=65.862 E(VDW )=1517.277 E(ELEC)=-22188.041 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=19.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0001 ----------------------- | Etotal =-17544.336 grad(E)=0.619 E(BOND)=569.315 E(ANGL)=226.756 | | E(DIHE)=2242.970 E(IMPR)=65.584 E(VDW )=1518.856 E(ELEC)=-22190.522 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=19.342 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17544.414 grad(E)=0.740 E(BOND)=569.307 E(ANGL)=226.867 | | E(DIHE)=2242.969 E(IMPR)=65.659 E(VDW )=1519.329 E(ELEC)=-22191.249 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=19.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17545.544 grad(E)=0.583 E(BOND)=569.082 E(ANGL)=226.709 | | E(DIHE)=2243.000 E(IMPR)=65.740 E(VDW )=1520.324 E(ELEC)=-22193.052 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=19.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-17545.866 grad(E)=0.877 E(BOND)=569.099 E(ANGL)=226.707 | | E(DIHE)=2243.033 E(IMPR)=66.098 E(VDW )=1521.226 E(ELEC)=-22194.653 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=19.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17546.691 grad(E)=1.248 E(BOND)=569.084 E(ANGL)=226.807 | | E(DIHE)=2243.177 E(IMPR)=66.359 E(VDW )=1523.108 E(ELEC)=-22197.793 | | E(HARM)=0.000 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=19.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-17546.880 grad(E)=0.832 E(BOND)=569.016 E(ANGL)=226.730 | | E(DIHE)=2243.132 E(IMPR)=65.975 E(VDW )=1522.532 E(ELEC)=-22196.847 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=19.301 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17548.158 grad(E)=0.605 E(BOND)=568.833 E(ANGL)=226.767 | | E(DIHE)=2243.199 E(IMPR)=65.622 E(VDW )=1523.741 E(ELEC)=-22198.869 | | E(HARM)=0.000 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=19.286 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17548.409 grad(E)=0.841 E(BOND)=568.882 E(ANGL)=226.911 | | E(DIHE)=2243.249 E(IMPR)=65.670 E(VDW )=1524.582 E(ELEC)=-22200.239 | | E(HARM)=0.000 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=19.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17549.579 grad(E)=1.030 E(BOND)=569.908 E(ANGL)=227.101 | | E(DIHE)=2243.131 E(IMPR)=65.912 E(VDW )=1526.772 E(ELEC)=-22204.940 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=19.252 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17549.647 grad(E)=0.821 E(BOND)=569.657 E(ANGL)=227.022 | | E(DIHE)=2243.152 E(IMPR)=65.688 E(VDW )=1526.349 E(ELEC)=-22204.049 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=19.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17550.881 grad(E)=0.751 E(BOND)=570.903 E(ANGL)=227.005 | | E(DIHE)=2243.292 E(IMPR)=65.707 E(VDW )=1528.132 E(ELEC)=-22208.466 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=19.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17550.882 grad(E)=0.772 E(BOND)=570.948 E(ANGL)=227.010 | | E(DIHE)=2243.296 E(IMPR)=65.726 E(VDW )=1528.185 E(ELEC)=-22208.594 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=19.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17552.032 grad(E)=0.699 E(BOND)=572.153 E(ANGL)=227.101 | | E(DIHE)=2243.420 E(IMPR)=65.619 E(VDW )=1529.743 E(ELEC)=-22212.623 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=19.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17552.038 grad(E)=0.752 E(BOND)=572.273 E(ANGL)=227.121 | | E(DIHE)=2243.431 E(IMPR)=65.657 E(VDW )=1529.871 E(ELEC)=-22212.948 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=19.277 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17552.849 grad(E)=1.136 E(BOND)=572.575 E(ANGL)=227.134 | | E(DIHE)=2243.404 E(IMPR)=65.874 E(VDW )=1531.498 E(ELEC)=-22215.932 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=19.323 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17552.913 grad(E)=0.879 E(BOND)=572.467 E(ANGL)=227.101 | | E(DIHE)=2243.409 E(IMPR)=65.671 E(VDW )=1531.146 E(ELEC)=-22215.296 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=19.313 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17553.999 grad(E)=0.585 E(BOND)=572.319 E(ANGL)=227.058 | | E(DIHE)=2243.370 E(IMPR)=65.363 E(VDW )=1532.463 E(ELEC)=-22217.222 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=19.354 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17554.066 grad(E)=0.717 E(BOND)=572.339 E(ANGL)=227.094 | | E(DIHE)=2243.359 E(IMPR)=65.412 E(VDW )=1532.889 E(ELEC)=-22217.832 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=19.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17555.163 grad(E)=0.555 E(BOND)=572.097 E(ANGL)=226.882 | | E(DIHE)=2243.379 E(IMPR)=65.390 E(VDW )=1534.152 E(ELEC)=-22219.763 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=19.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-17555.429 grad(E)=0.811 E(BOND)=572.095 E(ANGL)=226.844 | | E(DIHE)=2243.399 E(IMPR)=65.615 E(VDW )=1535.167 E(ELEC)=-22221.285 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=19.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-17556.062 grad(E)=1.263 E(BOND)=572.059 E(ANGL)=226.997 | | E(DIHE)=2243.420 E(IMPR)=66.068 E(VDW )=1537.664 E(ELEC)=-22225.087 | | E(HARM)=0.000 E(CDIH)=3.363 E(NCS )=0.000 E(NOE )=19.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-17556.316 grad(E)=0.772 E(BOND)=571.994 E(ANGL)=226.891 | | E(DIHE)=2243.410 E(IMPR)=65.582 E(VDW )=1536.786 E(ELEC)=-22223.764 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=19.437 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17557.364 grad(E)=0.515 E(BOND)=571.811 E(ANGL)=226.970 | | E(DIHE)=2243.376 E(IMPR)=65.493 E(VDW )=1538.300 E(ELEC)=-22226.104 | | E(HARM)=0.000 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=19.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17557.491 grad(E)=0.660 E(BOND)=571.841 E(ANGL)=227.083 | | E(DIHE)=2243.362 E(IMPR)=65.620 E(VDW )=1539.051 E(ELEC)=-22227.246 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=19.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17558.408 grad(E)=0.695 E(BOND)=571.147 E(ANGL)=226.938 | | E(DIHE)=2243.187 E(IMPR)=65.668 E(VDW )=1540.752 E(ELEC)=-22228.862 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=19.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17558.411 grad(E)=0.736 E(BOND)=571.117 E(ANGL)=226.937 | | E(DIHE)=2243.176 E(IMPR)=65.701 E(VDW )=1540.856 E(ELEC)=-22228.960 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=19.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17559.223 grad(E)=0.805 E(BOND)=570.501 E(ANGL)=226.629 | | E(DIHE)=2243.050 E(IMPR)=65.660 E(VDW )=1542.649 E(ELEC)=-22230.443 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=19.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17559.235 grad(E)=0.717 E(BOND)=570.546 E(ANGL)=226.648 | | E(DIHE)=2243.063 E(IMPR)=65.603 E(VDW )=1542.459 E(ELEC)=-22230.288 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=19.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17560.182 grad(E)=0.591 E(BOND)=570.553 E(ANGL)=226.466 | | E(DIHE)=2243.057 E(IMPR)=65.368 E(VDW )=1543.924 E(ELEC)=-22232.270 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=19.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17560.229 grad(E)=0.727 E(BOND)=570.610 E(ANGL)=226.453 | | E(DIHE)=2243.058 E(IMPR)=65.416 E(VDW )=1544.336 E(ELEC)=-22232.820 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=19.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17560.939 grad(E)=0.990 E(BOND)=571.273 E(ANGL)=226.571 | | E(DIHE)=2243.078 E(IMPR)=65.663 E(VDW )=1546.192 E(ELEC)=-22236.401 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=19.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17561.002 grad(E)=0.752 E(BOND)=571.086 E(ANGL)=226.517 | | E(DIHE)=2243.072 E(IMPR)=65.461 E(VDW )=1545.775 E(ELEC)=-22235.605 | | E(HARM)=0.000 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=19.353 | | E(COUP)=0.000 E(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 =-17561.923 grad(E)=0.572 E(BOND)=571.761 E(ANGL)=226.678 | | E(DIHE)=2243.039 E(IMPR)=65.459 E(VDW )=1547.256 E(ELEC)=-22238.739 | | E(HARM)=0.000 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=19.323 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17561.957 grad(E)=0.682 E(BOND)=571.965 E(ANGL)=226.747 | | E(DIHE)=2243.033 E(IMPR)=65.555 E(VDW )=1547.608 E(ELEC)=-22239.474 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=19.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17562.751 grad(E)=0.768 E(BOND)=572.301 E(ANGL)=226.638 | | E(DIHE)=2243.069 E(IMPR)=65.740 E(VDW )=1549.200 E(ELEC)=-22242.210 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=19.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17562.751 grad(E)=0.775 E(BOND)=572.306 E(ANGL)=226.637 | | E(DIHE)=2243.069 E(IMPR)=65.747 E(VDW )=1549.216 E(ELEC)=-22242.236 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=19.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17563.633 grad(E)=0.546 E(BOND)=572.403 E(ANGL)=226.367 | | E(DIHE)=2243.228 E(IMPR)=65.729 E(VDW )=1550.829 E(ELEC)=-22244.662 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=19.249 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17563.645 grad(E)=0.607 E(BOND)=572.439 E(ANGL)=226.349 | | E(DIHE)=2243.248 E(IMPR)=65.782 E(VDW )=1551.036 E(ELEC)=-22244.969 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=19.245 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17564.453 grad(E)=0.428 E(BOND)=572.575 E(ANGL)=226.133 | | E(DIHE)=2243.340 E(IMPR)=65.672 E(VDW )=1552.100 E(ELEC)=-22246.762 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=19.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-17564.724 grad(E)=0.595 E(BOND)=572.914 E(ANGL)=226.034 | | E(DIHE)=2243.437 E(IMPR)=65.742 E(VDW )=1553.181 E(ELEC)=-22248.555 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=19.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0004 ----------------------- | Etotal =-17565.587 grad(E)=0.931 E(BOND)=573.570 E(ANGL)=226.070 | | E(DIHE)=2243.551 E(IMPR)=65.967 E(VDW )=1555.408 E(ELEC)=-22252.633 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=19.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-17565.614 grad(E)=0.789 E(BOND)=573.434 E(ANGL)=226.039 | | E(DIHE)=2243.533 E(IMPR)=65.852 E(VDW )=1555.075 E(ELEC)=-22252.030 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=19.247 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17566.382 grad(E)=0.750 E(BOND)=574.033 E(ANGL)=225.988 | | E(DIHE)=2243.500 E(IMPR)=65.930 E(VDW )=1556.996 E(ELEC)=-22255.317 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=19.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17566.396 grad(E)=0.654 E(BOND)=573.938 E(ANGL)=225.980 | | E(DIHE)=2243.503 E(IMPR)=65.853 E(VDW )=1556.761 E(ELEC)=-22254.920 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=19.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17567.140 grad(E)=0.515 E(BOND)=573.813 E(ANGL)=225.600 | | E(DIHE)=2243.442 E(IMPR)=65.871 E(VDW )=1557.863 E(ELEC)=-22256.299 | | E(HARM)=0.000 E(CDIH)=3.262 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17567.263 grad(E)=0.725 E(BOND)=573.819 E(ANGL)=225.425 | | E(DIHE)=2243.407 E(IMPR)=66.057 E(VDW )=1558.537 E(ELEC)=-22257.130 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=19.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17567.869 grad(E)=0.826 E(BOND)=573.420 E(ANGL)=224.987 | | E(DIHE)=2243.444 E(IMPR)=66.136 E(VDW )=1560.240 E(ELEC)=-22258.860 | | E(HARM)=0.000 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=19.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-17567.929 grad(E)=0.613 E(BOND)=573.474 E(ANGL)=225.062 | | E(DIHE)=2243.435 E(IMPR)=65.989 E(VDW )=1559.844 E(ELEC)=-22258.462 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=19.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17568.565 grad(E)=0.474 E(BOND)=573.085 E(ANGL)=224.978 | | E(DIHE)=2243.504 E(IMPR)=65.928 E(VDW )=1560.735 E(ELEC)=-22259.521 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=19.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17568.652 grad(E)=0.646 E(BOND)=572.941 E(ANGL)=224.972 | | E(DIHE)=2243.543 E(IMPR)=66.034 E(VDW )=1561.211 E(ELEC)=-22260.078 | | E(HARM)=0.000 E(CDIH)=3.263 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 | ------------------------------------------------------------------------------- NBONDS: found 649687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17569.266 grad(E)=0.723 E(BOND)=572.691 E(ANGL)=225.199 | | E(DIHE)=2243.614 E(IMPR)=66.091 E(VDW )=1562.601 E(ELEC)=-22262.165 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=19.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17569.280 grad(E)=0.623 E(BOND)=572.705 E(ANGL)=225.157 | | E(DIHE)=2243.604 E(IMPR)=66.024 E(VDW )=1562.419 E(ELEC)=-22261.895 | | E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=19.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17569.964 grad(E)=0.504 E(BOND)=572.703 E(ANGL)=225.327 | | E(DIHE)=2243.642 E(IMPR)=65.937 E(VDW )=1563.551 E(ELEC)=-22263.849 | | E(HARM)=0.000 E(CDIH)=3.175 E(NCS )=0.000 E(NOE )=19.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17569.983 grad(E)=0.592 E(BOND)=572.728 E(ANGL)=225.378 | | E(DIHE)=2243.650 E(IMPR)=65.988 E(VDW )=1563.779 E(ELEC)=-22264.238 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=19.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17570.771 grad(E)=0.455 E(BOND)=572.880 E(ANGL)=225.354 | | E(DIHE)=2243.648 E(IMPR)=65.848 E(VDW )=1564.933 E(ELEC)=-22266.214 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=19.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17570.825 grad(E)=0.573 E(BOND)=573.000 E(ANGL)=225.387 | | E(DIHE)=2243.648 E(IMPR)=65.892 E(VDW )=1565.330 E(ELEC)=-22266.882 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=19.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17571.413 grad(E)=0.898 E(BOND)=572.767 E(ANGL)=225.221 | | E(DIHE)=2243.669 E(IMPR)=66.168 E(VDW )=1566.894 E(ELEC)=-22268.892 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=19.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-17571.458 grad(E)=0.698 E(BOND)=572.781 E(ANGL)=225.230 | | E(DIHE)=2243.664 E(IMPR)=66.009 E(VDW )=1566.562 E(ELEC)=-22268.471 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=19.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17572.152 grad(E)=0.500 E(BOND)=572.801 E(ANGL)=225.238 | | E(DIHE)=2243.688 E(IMPR)=65.906 E(VDW )=1567.834 E(ELEC)=-22270.320 | | E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=19.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17572.158 grad(E)=0.546 E(BOND)=572.819 E(ANGL)=225.250 | | E(DIHE)=2243.691 E(IMPR)=65.930 E(VDW )=1567.968 E(ELEC)=-22270.513 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=19.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17572.759 grad(E)=0.456 E(BOND)=573.076 E(ANGL)=225.399 | | E(DIHE)=2243.676 E(IMPR)=65.860 E(VDW )=1568.823 E(ELEC)=-22272.292 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=19.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17572.867 grad(E)=0.661 E(BOND)=573.318 E(ANGL)=225.552 | | E(DIHE)=2243.667 E(IMPR)=65.943 E(VDW )=1569.374 E(ELEC)=-22273.425 | | E(HARM)=0.000 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=19.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17573.184 grad(E)=0.912 E(BOND)=574.216 E(ANGL)=225.985 | | E(DIHE)=2243.610 E(IMPR)=66.123 E(VDW )=1570.682 E(ELEC)=-22276.504 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=19.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17573.323 grad(E)=0.539 E(BOND)=573.857 E(ANGL)=225.802 | | E(DIHE)=2243.629 E(IMPR)=65.882 E(VDW )=1570.213 E(ELEC)=-22275.409 | | E(HARM)=0.000 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=19.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0001 ----------------------- | Etotal =-17573.797 grad(E)=0.388 E(BOND)=574.121 E(ANGL)=225.812 | | E(DIHE)=2243.636 E(IMPR)=65.857 E(VDW )=1570.676 E(ELEC)=-22276.558 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=19.490 | | 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= 146 ------ stepsize= 0.0002 ----------------------- | Etotal =-17574.029 grad(E)=0.542 E(BOND)=574.604 E(ANGL)=225.908 | | E(DIHE)=2243.651 E(IMPR)=65.994 E(VDW )=1571.307 E(ELEC)=-22278.096 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=19.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17574.609 grad(E)=0.699 E(BOND)=574.387 E(ANGL)=225.735 | | E(DIHE)=2243.850 E(IMPR)=66.012 E(VDW )=1572.342 E(ELEC)=-22279.449 | | E(HARM)=0.000 E(CDIH)=3.130 E(NCS )=0.000 E(NOE )=19.384 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17574.628 grad(E)=0.587 E(BOND)=574.397 E(ANGL)=225.744 | | E(DIHE)=2243.819 E(IMPR)=65.946 E(VDW )=1572.184 E(ELEC)=-22279.245 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=19.395 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17575.212 grad(E)=0.561 E(BOND)=573.892 E(ANGL)=225.598 | | E(DIHE)=2243.869 E(IMPR)=65.887 E(VDW )=1573.083 E(ELEC)=-22280.035 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=19.342 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17575.213 grad(E)=0.548 E(BOND)=573.900 E(ANGL)=225.599 | | E(DIHE)=2243.867 E(IMPR)=65.880 E(VDW )=1573.062 E(ELEC)=-22280.017 | | E(HARM)=0.000 E(CDIH)=3.152 E(NCS )=0.000 E(NOE )=19.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17575.801 grad(E)=0.471 E(BOND)=573.651 E(ANGL)=225.646 | | E(DIHE)=2243.946 E(IMPR)=65.661 E(VDW )=1573.830 E(ELEC)=-22281.040 | | E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=19.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17575.813 grad(E)=0.543 E(BOND)=573.631 E(ANGL)=225.670 | | E(DIHE)=2243.961 E(IMPR)=65.670 E(VDW )=1573.962 E(ELEC)=-22281.212 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=19.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17576.207 grad(E)=0.783 E(BOND)=573.673 E(ANGL)=226.040 | | E(DIHE)=2244.085 E(IMPR)=65.666 E(VDW )=1574.723 E(ELEC)=-22282.881 | | E(HARM)=0.000 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=19.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-17576.256 grad(E)=0.573 E(BOND)=573.637 E(ANGL)=225.930 | | E(DIHE)=2244.053 E(IMPR)=65.568 E(VDW )=1574.532 E(ELEC)=-22282.466 | | E(HARM)=0.000 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=19.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17576.798 grad(E)=0.384 E(BOND)=573.666 E(ANGL)=226.226 | | E(DIHE)=2244.062 E(IMPR)=65.471 E(VDW )=1575.039 E(ELEC)=-22283.717 | | E(HARM)=0.000 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=19.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17576.826 grad(E)=0.464 E(BOND)=573.711 E(ANGL)=226.334 | | E(DIHE)=2244.066 E(IMPR)=65.504 E(VDW )=1575.187 E(ELEC)=-22284.075 | | E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=19.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17577.284 grad(E)=0.484 E(BOND)=573.300 E(ANGL)=226.240 | | E(DIHE)=2244.040 E(IMPR)=65.485 E(VDW )=1575.650 E(ELEC)=-22284.463 | | E(HARM)=0.000 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=19.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17577.307 grad(E)=0.604 E(BOND)=573.213 E(ANGL)=226.230 | | E(DIHE)=2244.033 E(IMPR)=65.536 E(VDW )=1575.780 E(ELEC)=-22284.570 | | E(HARM)=0.000 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=19.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17577.695 grad(E)=0.583 E(BOND)=572.986 E(ANGL)=226.008 | | E(DIHE)=2244.033 E(IMPR)=65.499 E(VDW )=1576.377 E(ELEC)=-22285.120 | | E(HARM)=0.000 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=19.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17577.710 grad(E)=0.480 E(BOND)=573.008 E(ANGL)=226.034 | | E(DIHE)=2244.032 E(IMPR)=65.454 E(VDW )=1576.279 E(ELEC)=-22285.032 | | E(HARM)=0.000 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=19.395 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17578.115 grad(E)=0.348 E(BOND)=573.209 E(ANGL)=225.829 | | E(DIHE)=2244.055 E(IMPR)=65.443 E(VDW )=1576.566 E(ELEC)=-22285.751 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=19.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0002 ----------------------- | Etotal =-17578.338 grad(E)=0.482 E(BOND)=573.632 E(ANGL)=225.608 | | E(DIHE)=2244.092 E(IMPR)=65.570 E(VDW )=1576.997 E(ELEC)=-22286.804 | | E(HARM)=0.000 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=19.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0004 ----------------------- | Etotal =-17578.708 grad(E)=0.762 E(BOND)=574.574 E(ANGL)=225.832 | | E(DIHE)=2244.136 E(IMPR)=65.717 E(VDW )=1577.541 E(ELEC)=-22289.086 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=19.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-17578.783 grad(E)=0.524 E(BOND)=574.263 E(ANGL)=225.742 | | E(DIHE)=2244.122 E(IMPR)=65.561 E(VDW )=1577.380 E(ELEC)=-22288.424 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=19.491 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17579.258 grad(E)=0.467 E(BOND)=574.651 E(ANGL)=226.034 | | E(DIHE)=2244.133 E(IMPR)=65.383 E(VDW )=1577.727 E(ELEC)=-22289.745 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=19.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17579.260 grad(E)=0.498 E(BOND)=574.685 E(ANGL)=226.059 | | E(DIHE)=2244.134 E(IMPR)=65.388 E(VDW )=1577.751 E(ELEC)=-22289.837 | | E(HARM)=0.000 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=19.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17579.741 grad(E)=0.465 E(BOND)=574.631 E(ANGL)=226.090 | | E(DIHE)=2244.053 E(IMPR)=65.322 E(VDW )=1578.098 E(ELEC)=-22290.476 | | E(HARM)=0.000 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=19.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17579.746 grad(E)=0.517 E(BOND)=574.636 E(ANGL)=226.102 | | E(DIHE)=2244.044 E(IMPR)=65.344 E(VDW )=1578.141 E(ELEC)=-22290.553 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=19.490 | | 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= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17580.132 grad(E)=0.628 E(BOND)=574.649 E(ANGL)=225.985 | | E(DIHE)=2244.016 E(IMPR)=65.357 E(VDW )=1578.496 E(ELEC)=-22291.161 | | E(HARM)=0.000 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=19.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17580.149 grad(E)=0.514 E(BOND)=574.630 E(ANGL)=225.995 | | E(DIHE)=2244.021 E(IMPR)=65.303 E(VDW )=1578.434 E(ELEC)=-22291.057 | | E(HARM)=0.000 E(CDIH)=3.065 E(NCS )=0.000 E(NOE )=19.462 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17580.593 grad(E)=0.428 E(BOND)=574.734 E(ANGL)=225.916 | | E(DIHE)=2244.087 E(IMPR)=65.241 E(VDW )=1578.655 E(ELEC)=-22291.755 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=19.432 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17580.597 grad(E)=0.471 E(BOND)=574.756 E(ANGL)=225.914 | | E(DIHE)=2244.094 E(IMPR)=65.260 E(VDW )=1578.681 E(ELEC)=-22291.832 | | E(HARM)=0.000 E(CDIH)=3.102 E(NCS )=0.000 E(NOE )=19.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17581.006 grad(E)=0.503 E(BOND)=574.875 E(ANGL)=226.037 | | E(DIHE)=2244.096 E(IMPR)=65.320 E(VDW )=1578.845 E(ELEC)=-22292.696 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=19.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17581.009 grad(E)=0.550 E(BOND)=574.895 E(ANGL)=226.055 | | E(DIHE)=2244.097 E(IMPR)=65.347 E(VDW )=1578.861 E(ELEC)=-22292.779 | | E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=19.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17581.364 grad(E)=0.508 E(BOND)=575.057 E(ANGL)=226.229 | | E(DIHE)=2244.021 E(IMPR)=65.437 E(VDW )=1579.001 E(ELEC)=-22293.573 | | E(HARM)=0.000 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=19.365 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17581.371 grad(E)=0.442 E(BOND)=575.027 E(ANGL)=226.202 | | E(DIHE)=2244.030 E(IMPR)=65.393 E(VDW )=1578.983 E(ELEC)=-22293.476 | | E(HARM)=0.000 E(CDIH)=3.101 E(NCS )=0.000 E(NOE )=19.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17581.735 grad(E)=0.321 E(BOND)=574.846 E(ANGL)=226.053 | | E(DIHE)=2243.991 E(IMPR)=65.378 E(VDW )=1579.037 E(ELEC)=-22293.472 | | E(HARM)=0.000 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=19.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0002 ----------------------- | Etotal =-17581.885 grad(E)=0.464 E(BOND)=574.729 E(ANGL)=225.938 | | E(DIHE)=2243.949 E(IMPR)=65.467 E(VDW )=1579.105 E(ELEC)=-22293.464 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=19.334 | | 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17582.134 grad(E)=0.814 E(BOND)=574.353 E(ANGL)=225.514 | | E(DIHE)=2243.991 E(IMPR)=65.678 E(VDW )=1579.176 E(ELEC)=-22293.245 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=19.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-17582.224 grad(E)=0.513 E(BOND)=574.450 E(ANGL)=225.639 | | E(DIHE)=2243.976 E(IMPR)=65.486 E(VDW )=1579.150 E(ELEC)=-22293.321 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=19.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17582.657 grad(E)=0.340 E(BOND)=574.375 E(ANGL)=225.447 | | E(DIHE)=2243.985 E(IMPR)=65.434 E(VDW )=1579.118 E(ELEC)=-22293.432 | | E(HARM)=0.000 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=19.310 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17582.694 grad(E)=0.420 E(BOND)=574.387 E(ANGL)=225.401 | | E(DIHE)=2243.990 E(IMPR)=65.469 E(VDW )=1579.109 E(ELEC)=-22293.473 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=19.306 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17583.092 grad(E)=0.390 E(BOND)=574.438 E(ANGL)=225.710 | | E(DIHE)=2243.966 E(IMPR)=65.326 E(VDW )=1579.064 E(ELEC)=-22294.005 | | E(HARM)=0.000 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=19.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17583.115 grad(E)=0.492 E(BOND)=574.479 E(ANGL)=225.821 | | E(DIHE)=2243.960 E(IMPR)=65.334 E(VDW )=1579.052 E(ELEC)=-22294.166 | | E(HARM)=0.000 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=19.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17583.473 grad(E)=0.510 E(BOND)=574.729 E(ANGL)=226.079 | | E(DIHE)=2243.899 E(IMPR)=65.266 E(VDW )=1578.996 E(ELEC)=-22294.866 | | E(HARM)=0.000 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=19.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17583.481 grad(E)=0.440 E(BOND)=574.685 E(ANGL)=226.038 | | E(DIHE)=2243.907 E(IMPR)=65.242 E(VDW )=1579.002 E(ELEC)=-22294.776 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=19.335 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17583.864 grad(E)=0.348 E(BOND)=574.831 E(ANGL)=225.686 | | E(DIHE)=2243.852 E(IMPR)=65.302 E(VDW )=1578.939 E(ELEC)=-22294.949 | | E(HARM)=0.000 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=19.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17583.906 grad(E)=0.463 E(BOND)=574.934 E(ANGL)=225.550 | | E(DIHE)=2243.829 E(IMPR)=65.394 E(VDW )=1578.912 E(ELEC)=-22295.027 | | E(HARM)=0.000 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=19.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17584.133 grad(E)=0.751 E(BOND)=575.135 E(ANGL)=224.975 | | E(DIHE)=2243.782 E(IMPR)=65.685 E(VDW )=1578.772 E(ELEC)=-22295.055 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=19.420 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-17584.196 grad(E)=0.491 E(BOND)=575.048 E(ANGL)=225.144 | | E(DIHE)=2243.796 E(IMPR)=65.498 E(VDW )=1578.815 E(ELEC)=-22295.047 | | E(HARM)=0.000 E(CDIH)=3.144 E(NCS )=0.000 E(NOE )=19.406 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17584.550 grad(E)=0.328 E(BOND)=575.158 E(ANGL)=224.897 | | E(DIHE)=2243.768 E(IMPR)=65.507 E(VDW )=1578.683 E(ELEC)=-22295.129 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=19.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17584.569 grad(E)=0.398 E(BOND)=575.211 E(ANGL)=224.838 | | E(DIHE)=2243.761 E(IMPR)=65.557 E(VDW )=1578.646 E(ELEC)=-22295.152 | | E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=19.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17584.911 grad(E)=0.301 E(BOND)=575.345 E(ANGL)=224.918 | | E(DIHE)=2243.689 E(IMPR)=65.513 E(VDW )=1578.509 E(ELEC)=-22295.452 | | E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=19.430 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17584.978 grad(E)=0.424 E(BOND)=575.487 E(ANGL)=225.009 | | E(DIHE)=2243.643 E(IMPR)=65.554 E(VDW )=1578.418 E(ELEC)=-22295.656 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=19.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17585.166 grad(E)=0.732 E(BOND)=575.607 E(ANGL)=225.159 | | E(DIHE)=2243.548 E(IMPR)=65.711 E(VDW )=1578.105 E(ELEC)=-22295.900 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=19.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-17585.244 grad(E)=0.452 E(BOND)=575.540 E(ANGL)=225.090 | | E(DIHE)=2243.581 E(IMPR)=65.557 E(VDW )=1578.213 E(ELEC)=-22295.815 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=19.412 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17585.574 grad(E)=0.304 E(BOND)=575.415 E(ANGL)=225.102 | | E(DIHE)=2243.563 E(IMPR)=65.468 E(VDW )=1577.936 E(ELEC)=-22295.661 | | E(HARM)=0.000 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=19.388 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17585.595 grad(E)=0.373 E(BOND)=575.399 E(ANGL)=225.122 | | E(DIHE)=2243.558 E(IMPR)=65.479 E(VDW )=1577.848 E(ELEC)=-22295.611 | | E(HARM)=0.000 E(CDIH)=3.230 E(NCS )=0.000 E(NOE )=19.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17585.917 grad(E)=0.315 E(BOND)=574.958 E(ANGL)=225.126 | | E(DIHE)=2243.548 E(IMPR)=65.480 E(VDW )=1577.568 E(ELEC)=-22295.127 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=19.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17585.963 grad(E)=0.441 E(BOND)=574.754 E(ANGL)=225.154 | | E(DIHE)=2243.543 E(IMPR)=65.542 E(VDW )=1577.417 E(ELEC)=-22294.861 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=19.335 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.2)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.2)= 0 of 1301 NOEs X-PLOR> evaluate ($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 6 ========== set-i-atoms 5 GLY HA2 set-j-atoms 6 GLU HN R= 3.136 NOE= 0.00 (- 0.00/+ 2.99) Delta= -0.146 E(NOE)= 1.059 ========== spectrum 1 restraint 45 ========== set-i-atoms 39 THR HB set-j-atoms 40 VAL HN R= 3.549 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.129 E(NOE)= 0.833 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.062 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.172 E(NOE)= 1.484 ========== spectrum 1 restraint 78 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB2 R= 3.795 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.185 E(NOE)= 1.703 ========== spectrum 1 restraint 82 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.074 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.124 E(NOE)= 0.770 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.654 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.134 E(NOE)= 0.904 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.494 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.194 E(NOE)= 1.887 ========== spectrum 1 restraint 215 ========== set-i-atoms 53 ARG HB2 set-j-atoms 65 VAL HN R= 4.910 NOE= 0.00 (- 0.00/+ 4.76) Delta= -0.150 E(NOE)= 1.132 ========== spectrum 1 restraint 269 ========== set-i-atoms 83 GLN HB2 set-j-atoms 95 ILE HB R= 5.306 NOE= 0.00 (- 0.00/+ 5.19) Delta= -0.116 E(NOE)= 0.670 ========== spectrum 1 restraint 321 ========== set-i-atoms 24 ILE HD11 24 ILE HD12 24 ILE HD13 set-j-atoms 63 LEU HG R= 4.591 NOE= 0.00 (- 0.00/+ 4.48) Delta= -0.111 E(NOE)= 0.617 ========== spectrum 1 restraint 620 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 4.028 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.138 E(NOE)= 0.955 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.408 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.178 E(NOE)= 1.586 NOEPRI: RMS diff. = 0.017, #(violat.> 0.1)= 12 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.1)= 12 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 12.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.172403E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.600 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.599672 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 36 N | 36 CA ) 1.405 1.458 -0.053 0.691 250.000 ( 56 C | 57 N ) 1.261 1.329 -0.068 1.140 250.000 ( 61 C | 62 N ) 1.279 1.329 -0.050 0.635 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188574E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 11 CE | 11 NZ | 11 HZ2 ) 116.282 109.469 6.813 0.707 50.000 ( 14 N | 14 CA | 14 C ) 105.623 111.140 -5.517 2.318 250.000 ( 31 CZ | 31 OH | 31 HH ) 104.025 109.498 -5.473 0.456 50.000 ( 35 C | 36 N | 36 HN ) 124.501 119.249 5.252 0.420 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.844 108.693 5.151 0.404 50.000 ( 53 CA | 53 CB | 53 HB1 ) 104.075 109.283 -5.208 0.413 50.000 ( 53 CA | 53 CB | 53 HB2 ) 115.263 109.283 5.979 0.545 50.000 ( 53 HB1 | 53 CB | 53 HB2 ) 104.126 109.407 -5.281 0.425 50.000 ( 56 CE | 56 NZ | 56 HZ3 ) 114.927 109.469 5.457 0.454 50.000 ( 60 CA | 60 CB | 60 HB2 ) 103.607 109.283 -5.677 0.491 50.000 ( 59 C | 60 N | 60 HN ) 124.383 119.249 5.134 0.401 50.000 ( 61 N | 61 CA | 61 C ) 105.562 111.140 -5.577 2.369 250.000 ( 63 N | 63 CA | 63 C ) 105.393 111.140 -5.747 2.515 250.000 ( 71 HB | 71 CB | 71 CG1 ) 102.770 108.128 -5.358 0.437 50.000 ( 83 CA | 83 CB | 83 HB1 ) 103.988 109.283 -5.296 0.427 50.000 ( 83 CA | 83 CB | 83 HB2 ) 114.645 109.283 5.361 0.438 50.000 ( 87 N | 87 CA | 87 C ) 104.590 111.140 -6.549 3.267 250.000 ( 89 HN | 89 N | 89 CA ) 113.455 119.237 -5.781 0.509 50.000 ( 89 N | 89 CA | 89 C ) 103.693 111.140 -7.447 4.223 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 19 RMS deviation= 1.081 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.08141 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 19.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -174.968 180.000 -5.032 0.771 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 174.348 180.000 5.652 0.973 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 172.763 180.000 7.237 1.595 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -170.305 180.000 -9.695 2.863 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -172.174 180.000 -7.826 1.866 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 172.299 180.000 7.701 1.807 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 171.276 180.000 8.724 2.318 100.000 0 ( 37 CA | 37 C | 38 N | 38 CA ) -174.960 180.000 -5.040 0.774 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -173.765 180.000 -6.235 1.184 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) 174.867 180.000 5.133 0.802 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 170.750 180.000 9.250 2.607 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -170.914 180.000 -9.086 2.515 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -171.440 180.000 -8.560 2.232 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.312 180.000 -6.688 1.363 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.151 180.000 6.849 1.429 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) -173.887 180.000 -6.113 1.138 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) -174.343 180.000 -5.657 0.975 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.884 180.000 -5.116 0.797 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -174.477 180.000 -5.523 0.929 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 171.786 180.000 8.214 2.055 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 174.963 180.000 5.037 0.773 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -172.949 180.000 -7.051 1.515 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 173.443 180.000 6.557 1.310 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 23 RMS deviation= 1.373 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.37342 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 23.0000 (real) X-PLOR> X-PLOR> if ($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 4884 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4884 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 174144 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3636.294 grad(E)=2.630 E(BOND)=56.191 E(ANGL)=183.586 | | E(DIHE)=448.709 E(IMPR)=65.542 E(VDW )=-467.390 E(ELEC)=-3945.420 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=19.335 | | 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 | ------------------------------------------------------------------------------- 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 4884 ASSFIL: file /u/volkman/at1g16640/9valid/9a/refined_input/refined_6.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= 4884 current= 0 HEAP: maximum use= 2468061 current use= 822672 X-PLOR: total CPU time= 894.4200 s X-PLOR: entry time at 09:06:16 28-Dec-04 X-PLOR: exit time at 09:21:11 28-Dec-04