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: 21-Dec-05 16:24:01 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_8.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_8.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_8.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_8.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/francis/znf42/9valid/160b-dup/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:21-Dec-05 15:40:52 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/francis/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/francis/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/francis/znf42/9valid/160b-dup/analyzed_input/analyzed_8.p" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -5238.92 COOR>REMARK E-NOE_restraints: 157.187 COOR>REMARK E-CDIH_restraints: 5.75682 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.781631E-02 COOR>REMARK RMS-CDIH_restraints: 0.59827 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: 2 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 2 2 2 13 73 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:21-Dec-05 16:11:31 created by user: COOR>ATOM 1 HA1 GLY 1 5.939 5.965 -1.757 1.00 37.75 COOR>ATOM 2 HA2 GLY 1 5.395 5.046 -0.361 1.00 37.75 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 19:28:15 $ X-PLOR>!$RCSfile: waterrefine8.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 52.713000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 3.376000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 21.626000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -26.195000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 6.522000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -44.123000 X-PLOR>evaluate ($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= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2968(MAXA= 36000) NBOND= 2989(MAXB= 36000) NTHETA= 5394(MAXT= 36000) NGRP= 199(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3616(MAXA= 36000) NBOND= 3421(MAXB= 36000) NTHETA= 5610(MAXT= 36000) NGRP= 415(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3082(MAXA= 36000) NBOND= 3065(MAXB= 36000) NTHETA= 5432(MAXT= 36000) NGRP= 237(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3730(MAXA= 36000) NBOND= 3497(MAXB= 36000) NTHETA= 5648(MAXT= 36000) NGRP= 453(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3115(MAXA= 36000) NBOND= 3087(MAXB= 36000) NTHETA= 5443(MAXT= 36000) NGRP= 248(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3763(MAXA= 36000) NBOND= 3519(MAXB= 36000) NTHETA= 5659(MAXT= 36000) NGRP= 464(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3121(MAXA= 36000) NBOND= 3091(MAXB= 36000) NTHETA= 5445(MAXT= 36000) NGRP= 250(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3769(MAXA= 36000) NBOND= 3523(MAXB= 36000) NTHETA= 5661(MAXT= 36000) NGRP= 466(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3286(MAXA= 36000) NBOND= 3201(MAXB= 36000) NTHETA= 5500(MAXT= 36000) NGRP= 305(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3934(MAXA= 36000) NBOND= 3633(MAXB= 36000) NTHETA= 5716(MAXT= 36000) NGRP= 521(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3508(MAXA= 36000) NBOND= 3349(MAXB= 36000) NTHETA= 5574(MAXT= 36000) NGRP= 379(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4156(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 5790(MAXT= 36000) NGRP= 595(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3571(MAXA= 36000) NBOND= 3391(MAXB= 36000) NTHETA= 5595(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4219(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 5811(MAXT= 36000) NGRP= 616(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3571(MAXA= 36000) NBOND= 3391(MAXB= 36000) NTHETA= 5595(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4219(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 5811(MAXT= 36000) NGRP= 616(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3580(MAXA= 36000) NBOND= 3397(MAXB= 36000) NTHETA= 5598(MAXT= 36000) NGRP= 403(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4228(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 5814(MAXT= 36000) NGRP= 619(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3580(MAXA= 36000) NBOND= 3397(MAXB= 36000) NTHETA= 5598(MAXT= 36000) NGRP= 403(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4228(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 5814(MAXT= 36000) NGRP= 619(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3580(MAXA= 36000) NBOND= 3397(MAXB= 36000) NTHETA= 5598(MAXT= 36000) NGRP= 403(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4228(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 5814(MAXT= 36000) NGRP= 619(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3580(MAXA= 36000) NBOND= 3397(MAXB= 36000) NTHETA= 5598(MAXT= 36000) NGRP= 403(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4228(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 5814(MAXT= 36000) NGRP= 619(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3601(MAXA= 36000) NBOND= 3411(MAXB= 36000) NTHETA= 5605(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4249(MAXA= 36000) NBOND= 3843(MAXB= 36000) NTHETA= 5821(MAXT= 36000) NGRP= 626(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3703(MAXA= 36000) NBOND= 3479(MAXB= 36000) NTHETA= 5639(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4351(MAXA= 36000) NBOND= 3911(MAXB= 36000) NTHETA= 5855(MAXT= 36000) NGRP= 660(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3703(MAXA= 36000) NBOND= 3479(MAXB= 36000) NTHETA= 5639(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4351(MAXA= 36000) NBOND= 3911(MAXB= 36000) NTHETA= 5855(MAXT= 36000) NGRP= 660(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3748(MAXA= 36000) NBOND= 3509(MAXB= 36000) NTHETA= 5654(MAXT= 36000) NGRP= 459(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4396(MAXA= 36000) NBOND= 3941(MAXB= 36000) NTHETA= 5870(MAXT= 36000) NGRP= 675(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3970(MAXA= 36000) NBOND= 3657(MAXB= 36000) NTHETA= 5728(MAXT= 36000) NGRP= 533(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4618(MAXA= 36000) NBOND= 4089(MAXB= 36000) NTHETA= 5944(MAXT= 36000) NGRP= 749(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4120(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 5778(MAXT= 36000) NGRP= 583(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4768(MAXA= 36000) NBOND= 4189(MAXB= 36000) NTHETA= 5994(MAXT= 36000) NGRP= 799(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4219(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 5811(MAXT= 36000) NGRP= 616(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4867(MAXA= 36000) NBOND= 4255(MAXB= 36000) NTHETA= 6027(MAXT= 36000) NGRP= 832(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4435(MAXA= 36000) NBOND= 3967(MAXB= 36000) NTHETA= 5883(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5083(MAXA= 36000) NBOND= 4399(MAXB= 36000) NTHETA= 6099(MAXT= 36000) NGRP= 904(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4495(MAXA= 36000) NBOND= 4007(MAXB= 36000) NTHETA= 5903(MAXT= 36000) NGRP= 708(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5143(MAXA= 36000) NBOND= 4439(MAXB= 36000) NTHETA= 6119(MAXT= 36000) NGRP= 924(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4528(MAXA= 36000) NBOND= 4029(MAXB= 36000) NTHETA= 5914(MAXT= 36000) NGRP= 719(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5176(MAXA= 36000) NBOND= 4461(MAXB= 36000) NTHETA= 6130(MAXT= 36000) NGRP= 935(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4672(MAXA= 36000) NBOND= 4125(MAXB= 36000) NTHETA= 5962(MAXT= 36000) NGRP= 767(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5320(MAXA= 36000) NBOND= 4557(MAXB= 36000) NTHETA= 6178(MAXT= 36000) NGRP= 983(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4714(MAXA= 36000) NBOND= 4153(MAXB= 36000) NTHETA= 5976(MAXT= 36000) NGRP= 781(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5362(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 6192(MAXT= 36000) NGRP= 997(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4852(MAXA= 36000) NBOND= 4245(MAXB= 36000) NTHETA= 6022(MAXT= 36000) NGRP= 827(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5500(MAXA= 36000) NBOND= 4677(MAXB= 36000) NTHETA= 6238(MAXT= 36000) NGRP= 1043(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5011(MAXA= 36000) NBOND= 4351(MAXB= 36000) NTHETA= 6075(MAXT= 36000) NGRP= 880(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5659(MAXA= 36000) NBOND= 4783(MAXB= 36000) NTHETA= 6291(MAXT= 36000) NGRP= 1096(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5047(MAXA= 36000) NBOND= 4375(MAXB= 36000) NTHETA= 6087(MAXT= 36000) NGRP= 892(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5695(MAXA= 36000) NBOND= 4807(MAXB= 36000) NTHETA= 6303(MAXT= 36000) NGRP= 1108(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5047(MAXA= 36000) NBOND= 4375(MAXB= 36000) NTHETA= 6087(MAXT= 36000) NGRP= 892(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5695(MAXA= 36000) NBOND= 4807(MAXB= 36000) NTHETA= 6303(MAXT= 36000) NGRP= 1108(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5173(MAXA= 36000) NBOND= 4459(MAXB= 36000) NTHETA= 6129(MAXT= 36000) NGRP= 934(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5821(MAXA= 36000) NBOND= 4891(MAXB= 36000) NTHETA= 6345(MAXT= 36000) NGRP= 1150(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5419(MAXA= 36000) NBOND= 4623(MAXB= 36000) NTHETA= 6211(MAXT= 36000) NGRP= 1016(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6067(MAXA= 36000) NBOND= 5055(MAXB= 36000) NTHETA= 6427(MAXT= 36000) NGRP= 1232(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5440(MAXA= 36000) NBOND= 4637(MAXB= 36000) NTHETA= 6218(MAXT= 36000) NGRP= 1023(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6088(MAXA= 36000) NBOND= 5069(MAXB= 36000) NTHETA= 6434(MAXT= 36000) NGRP= 1239(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5455(MAXA= 36000) NBOND= 4647(MAXB= 36000) NTHETA= 6223(MAXT= 36000) NGRP= 1028(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 5079(MAXB= 36000) NTHETA= 6439(MAXT= 36000) NGRP= 1244(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5671(MAXA= 36000) NBOND= 4791(MAXB= 36000) NTHETA= 6295(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6319(MAXA= 36000) NBOND= 5223(MAXB= 36000) NTHETA= 6511(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5743(MAXA= 36000) NBOND= 4839(MAXB= 36000) NTHETA= 6319(MAXT= 36000) NGRP= 1124(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6391(MAXA= 36000) NBOND= 5271(MAXB= 36000) NTHETA= 6535(MAXT= 36000) NGRP= 1340(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5878(MAXA= 36000) NBOND= 4929(MAXB= 36000) NTHETA= 6364(MAXT= 36000) NGRP= 1169(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6526(MAXA= 36000) NBOND= 5361(MAXB= 36000) NTHETA= 6580(MAXT= 36000) NGRP= 1385(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6001(MAXA= 36000) NBOND= 5011(MAXB= 36000) NTHETA= 6405(MAXT= 36000) NGRP= 1210(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6649(MAXA= 36000) NBOND= 5443(MAXB= 36000) NTHETA= 6621(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6214(MAXA= 36000) NBOND= 5153(MAXB= 36000) NTHETA= 6476(MAXT= 36000) NGRP= 1281(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6862(MAXA= 36000) NBOND= 5585(MAXB= 36000) NTHETA= 6692(MAXT= 36000) NGRP= 1497(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6265(MAXA= 36000) NBOND= 5187(MAXB= 36000) NTHETA= 6493(MAXT= 36000) NGRP= 1298(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6913(MAXA= 36000) NBOND= 5619(MAXB= 36000) NTHETA= 6709(MAXT= 36000) NGRP= 1514(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6442(MAXA= 36000) NBOND= 5305(MAXB= 36000) NTHETA= 6552(MAXT= 36000) NGRP= 1357(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7090(MAXA= 36000) NBOND= 5737(MAXB= 36000) NTHETA= 6768(MAXT= 36000) NGRP= 1573(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6442(MAXA= 36000) NBOND= 5305(MAXB= 36000) NTHETA= 6552(MAXT= 36000) NGRP= 1357(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7090(MAXA= 36000) NBOND= 5737(MAXB= 36000) NTHETA= 6768(MAXT= 36000) NGRP= 1573(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6523(MAXA= 36000) NBOND= 5359(MAXB= 36000) NTHETA= 6579(MAXT= 36000) NGRP= 1384(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7171(MAXA= 36000) NBOND= 5791(MAXB= 36000) NTHETA= 6795(MAXT= 36000) NGRP= 1600(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6697(MAXA= 36000) NBOND= 5475(MAXB= 36000) NTHETA= 6637(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7345(MAXA= 36000) NBOND= 5907(MAXB= 36000) NTHETA= 6853(MAXT= 36000) NGRP= 1658(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6742(MAXA= 36000) NBOND= 5505(MAXB= 36000) NTHETA= 6652(MAXT= 36000) NGRP= 1457(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7390(MAXA= 36000) NBOND= 5937(MAXB= 36000) NTHETA= 6868(MAXT= 36000) NGRP= 1673(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6742(MAXA= 36000) NBOND= 5505(MAXB= 36000) NTHETA= 6652(MAXT= 36000) NGRP= 1457(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7390(MAXA= 36000) NBOND= 5937(MAXB= 36000) NTHETA= 6868(MAXT= 36000) NGRP= 1673(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6742(MAXA= 36000) NBOND= 5505(MAXB= 36000) NTHETA= 6652(MAXT= 36000) NGRP= 1457(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7390(MAXA= 36000) NBOND= 5937(MAXB= 36000) NTHETA= 6868(MAXT= 36000) NGRP= 1673(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6760(MAXA= 36000) NBOND= 5517(MAXB= 36000) NTHETA= 6658(MAXT= 36000) NGRP= 1463(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7408(MAXA= 36000) NBOND= 5949(MAXB= 36000) NTHETA= 6874(MAXT= 36000) NGRP= 1679(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6760(MAXA= 36000) NBOND= 5517(MAXB= 36000) NTHETA= 6658(MAXT= 36000) NGRP= 1463(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7408(MAXA= 36000) NBOND= 5949(MAXB= 36000) NTHETA= 6874(MAXT= 36000) NGRP= 1679(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6760(MAXA= 36000) NBOND= 5517(MAXB= 36000) NTHETA= 6658(MAXT= 36000) NGRP= 1463(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7408(MAXA= 36000) NBOND= 5949(MAXB= 36000) NTHETA= 6874(MAXT= 36000) NGRP= 1679(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6772(MAXA= 36000) NBOND= 5525(MAXB= 36000) NTHETA= 6662(MAXT= 36000) NGRP= 1467(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7420(MAXA= 36000) NBOND= 5957(MAXB= 36000) NTHETA= 6878(MAXT= 36000) NGRP= 1683(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6913(MAXA= 36000) NBOND= 5619(MAXB= 36000) NTHETA= 6709(MAXT= 36000) NGRP= 1514(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7561(MAXA= 36000) NBOND= 6051(MAXB= 36000) NTHETA= 6925(MAXT= 36000) NGRP= 1730(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6919(MAXA= 36000) NBOND= 5623(MAXB= 36000) NTHETA= 6711(MAXT= 36000) NGRP= 1516(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7567(MAXA= 36000) NBOND= 6055(MAXB= 36000) NTHETA= 6927(MAXT= 36000) NGRP= 1732(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6919(MAXA= 36000) NBOND= 5623(MAXB= 36000) NTHETA= 6711(MAXT= 36000) NGRP= 1516(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7567(MAXA= 36000) NBOND= 6055(MAXB= 36000) NTHETA= 6927(MAXT= 36000) NGRP= 1732(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6949(MAXA= 36000) NBOND= 5643(MAXB= 36000) NTHETA= 6721(MAXT= 36000) NGRP= 1526(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7597(MAXA= 36000) NBOND= 6075(MAXB= 36000) NTHETA= 6937(MAXT= 36000) NGRP= 1742(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7117(MAXA= 36000) NBOND= 5755(MAXB= 36000) NTHETA= 6777(MAXT= 36000) NGRP= 1582(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7765(MAXA= 36000) NBOND= 6187(MAXB= 36000) NTHETA= 6993(MAXT= 36000) NGRP= 1798(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7126(MAXA= 36000) NBOND= 5761(MAXB= 36000) NTHETA= 6780(MAXT= 36000) NGRP= 1585(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7774(MAXA= 36000) NBOND= 6193(MAXB= 36000) NTHETA= 6996(MAXT= 36000) NGRP= 1801(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7126(MAXA= 36000) NBOND= 5761(MAXB= 36000) NTHETA= 6780(MAXT= 36000) NGRP= 1585(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7774(MAXA= 36000) NBOND= 6193(MAXB= 36000) NTHETA= 6996(MAXT= 36000) NGRP= 1801(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7126(MAXA= 36000) NBOND= 5761(MAXB= 36000) NTHETA= 6780(MAXT= 36000) NGRP= 1585(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7774(MAXA= 36000) NBOND= 6193(MAXB= 36000) NTHETA= 6996(MAXT= 36000) NGRP= 1801(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7189(MAXA= 36000) NBOND= 5803(MAXB= 36000) NTHETA= 6801(MAXT= 36000) NGRP= 1606(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7837(MAXA= 36000) NBOND= 6235(MAXB= 36000) NTHETA= 7017(MAXT= 36000) NGRP= 1822(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7192(MAXA= 36000) NBOND= 5805(MAXB= 36000) NTHETA= 6802(MAXT= 36000) NGRP= 1607(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) VECTOR: minimum of selected elements = 2942.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 7192(MAXA= 36000) NBOND= 5805(MAXB= 36000) NTHETA= 6802(MAXT= 36000) NGRP= 1607(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 2941 atoms have been selected out of 7192 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/francis/znf42/9valid/160b-dup/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 12 and name HA ) (resid 12 and name HD# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 19 and name HA ) (resid 19 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 20 and name HA ) (resid 20 and name HG# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 22 and name HA ) (resid 22 and name HB ) 0.000 0.000 2.560 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 26 and name HA ) (resid 26 and name HG2 ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HA ) (resid 28 and name HG ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 28 and name HB2 ) (resid 28 and name HD1# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 28 and name HB2 ) (resid 28 and name HD2# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 30 and name HA ) (resid 30 and name HG2 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 31 and name HB1 ) (resid 31 and name HD2# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 32 and name HB# ) (resid 32 and name HD2 ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 33 and name HA ) (resid 33 and name HG1 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 34 and name HA ) (resid 34 and name HD1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 34 and name HB2 ) (resid 34 and name HD1# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 34 and name HB2 ) (resid 34 and name HD2# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 36 and name HA ) (resid 36 and name HD2 ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HA ) (resid 39 and name HD1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 43 and name HA ) (resid 43 and name HG2# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 46 and name HB1 ) (resid 46 and name HD# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 47 and name HA ) (resid 47 and name HG2 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 48 and name HA ) (resid 48 and name HG# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 50 and name HB# ) (resid 50 and name HG ) 0.000 0.000 2.830 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 51 and name HA ) (resid 51 and name HG2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 52 and name HA ) (resid 52 and name HD1# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 52 and name HA ) (resid 52 and name HD2# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 53 and name HA ) (resid 53 and name HD2# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 53 and name HB1 ) (resid 53 and name HD1# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 59 and name HA ) (resid 59 and name HD1# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 59 and name HA ) (resid 59 and name HD2# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 59 and name HB2 ) (resid 59 and name HD2# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 65 and name HA ) (resid 65 and name HG# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HG1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 69 and name HA ) (resid 69 and name HD# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 71 and name HA ) (resid 71 and name HG# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 75 and name HB1 ) (resid 80 and name HB# ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 80 and name HA ) (resid 80 and name HG1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 80 and name HA ) (resid 80 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 84 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 85 and name HA ) (resid 85 and name HG1# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 85 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 66 and name HB ) (resid 66 and name HD1# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 67 and name HA ) (resid 67 and name HG1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 43 and name HA ) (resid 43 and name HG1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 70 and name HA ) (resid 70 and name HG# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 22 and name HA ) (resid 22 and name HG2# ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 46 and name HA ) (resid 46 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 46 and name HA ) (resid 46 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 46 and name HA ) (resid 46 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 11 and name HA ) (resid 11 and name HG ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 11 and name HA ) (resid 11 and name HD1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 11 and name HA ) (resid 11 and name HD2# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 28 and name HA ) (resid 28 and name HD1# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 34 and name HA ) (resid 34 and name HD2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 50 and name HA ) (resid 50 and name HG ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 52 and name HA ) (resid 52 and name HG ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HA ) (resid 53 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HA ) (resid 53 and name HD1# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 55 and name HB2 ) (resid 55 and name HD1# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 84 and name HA ) (resid 84 and name HD1# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 84 and name HA ) (resid 84 and name HG ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 84 and name HB2 ) (resid 84 and name HD2# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 88 and name HA ) (resid 88 and name HG ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HB1 ) (resid 62 and name HD1# ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 62 and name HB1 ) (resid 62 and name HD2# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 62 and name HA ) (resid 62 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 62 and name HA ) (resid 62 and name HD2# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 88 and name HA ) (resid 88 and name HD1# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 88 and name HA ) (resid 88 and name HD2# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 10 and name HA ) (resid 10 and name HD1 ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HA ) (resid 10 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 12 and name HA ) (resid 12 and name HG# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 14 and name HA ) (resid 14 and name HD# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 89 and name HA ) (resid 89 and name HG2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 89 and name HA ) (resid 89 and name HG1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 89 and name HA ) (resid 89 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 90 and name HA ) (resid 90 and name HG# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 90 and name HA ) (resid 90 and name HD# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 40 and name HB2 ) (resid 40 and name HD# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 40 and name HB1 ) (resid 40 and name HD# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 74 and name HA ) (resid 74 and name HD1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 74 and name HA ) (resid 74 and name HD2 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 74 and name HA ) (resid 74 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 32 and name HA ) (resid 32 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 32 and name HA ) (resid 32 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HA ) (resid 25 and name HG1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 30 and name HA ) (resid 30 and name HG1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 37 and name HA ) (resid 37 and name HG1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 37 and name HA ) (resid 37 and name HG2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 33 and name HA ) (resid 33 and name HG2 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 47 and name HA ) (resid 47 and name HG1 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 51 and name HA ) (resid 51 and name HG1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 79 and name HA ) (resid 79 and name HG2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 3 and name HB1 ) (resid 4 and name HD# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 83 and name HA ) (resid 86 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 86 and name HB1 ) (resid 324 and name HG1 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 83 and name HB# ) (resid 86 and name HB1 ) 0.000 0.000 5.030 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 86 and name HB2 ) (resid 324 and name HG1 ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 83 and name HB# ) (resid 86 and name HB2 ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 83 and name HA ) (resid 86 and name HB2 ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 3 and name HB2 ) (resid 4 and name HD# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 5 and name HA1 ) (resid 8 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 5 and name HA1 ) (resid 8 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 4 and name HB1 ) (resid 8 and name HB# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 3 and name HA ) (resid 4 and name HD# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 3 and name HA ) (resid 4 and name HG# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 4 and name HG# ) (resid 8 and name HB# ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 4 and name HG# ) (resid 9 and name HB# ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 4 and name HD# ) (resid 5 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 6 and name HD1 ) (resid 7 and name HN ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 5 and name HN ) (resid 6 and name HD1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 6 and name HD2 ) (resid 7 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 5 and name HN ) (resid 6 and name HD2 ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 6 and name HG1 ) (resid 7 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 6 and name HG2 ) (resid 7 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 9 and name HA ) (resid 12 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 9 and name HA ) (resid 12 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 9 and name HA ) (resid 12 and name HB# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 68 and name HA ) (resid 71 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 27 and name HB# ) (resid 28 and name HD2# ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 27 and name HB# ) (resid 28 and name HD1# ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 27 and name HB# ) (resid 31 and name HD2# ) 0.000 0.000 5.400 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 27 and name HB# ) (resid 31 and name HD1# ) 0.000 0.000 5.400 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 27 and name HB# ) (resid 31 and name HG ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HB# ) (resid 27 and name HB# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 24 and name HA ) (resid 27 and name HB# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 19 and name HG# ) (resid 27 and name HB# ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 66 and name HG2# ) 0.000 0.000 3.410 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 66 and name HG2# ) (resid 85 and name HG1# ) 0.000 0.000 3.580 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 66 and name HG2# ) (resid 66 and name HG11 ) 0.000 0.000 3.300 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 65 and name HG# ) (resid 66 and name HG2# ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 63 and name HD2 ) (resid 66 and name HG2# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 66 and name HA ) (resid 66 and name HG2# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 82 and name HB# ) (resid 328 and name HD1# ) 0.000 0.000 3.800 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 82 and name HB# ) (resid 324 and name HG1 ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 82 and name HB# ) (resid 324 and name HA ) 0.000 0.000 5.390 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 9 and name HB# ) (resid 12 and name HB# ) 0.000 0.000 4.380 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 9 and name HB# ) (resid 37 and name HB# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 9 and name HB# ) (resid 38 and name HB1 ) 0.000 0.000 4.120 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 6 and name HA ) (resid 9 and name HB# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 9 and name HB# ) (resid 38 and name HA ) 0.000 0.000 3.780 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 46 and name HA ) (resid 49 and name HE# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 41 and name HD1 ) (resid 49 and name HE# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 41 and name HA ) (resid 49 and name HE# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 45 and name HA ) (resid 49 and name HE# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 44 and name HB2 ) (resid 49 and name HE# ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 48 and name HN ) (resid 49 and name HE# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 44 and name HN ) (resid 49 and name HE# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 47 and name HN ) (resid 49 and name HE# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 46 and name HN ) (resid 49 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 9 and name HB# ) (resid 38 and name HD1 ) 0.000 0.000 3.660 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 9 and name HB# ) (resid 38 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 9 and name HB# ) (resid 12 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HZ ) (resid 82 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 82 and name HB# ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 82 and name HB# ) (resid 328 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 79 and name HN ) (resid 82 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 27 and name HB# ) 0.000 0.000 3.380 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 16 and name HE# ) (resid 27 and name HB# ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 19 and name HN ) (resid 27 and name HB# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 62 and name HN ) (resid 66 and name HG2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 66 and name HN ) (resid 66 and name HG2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 66 and name HG2# ) (resid 70 and name HN ) 0.000 0.000 5.140 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 66 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 4.560 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 81 and name HB# ) (resid 328 and name HD2# ) 0.000 0.000 5.150 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 81 and name HB# ) (resid 328 and name HD1# ) 0.000 0.000 5.150 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 70 and name HG# ) (resid 81 and name HB# ) 0.000 0.000 3.680 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 75 and name HG1 ) (resid 81 and name HB# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 75 and name HB2 ) (resid 81 and name HB# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 75 and name HG2 ) (resid 81 and name HB# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 75 and name HD1 ) (resid 81 and name HB# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HD# ) (resid 81 and name HB# ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 81 and name HN ) (resid 81 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 76 and name HN ) (resid 81 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 83 and name HB# ) (resid 84 and name HN ) 0.000 0.000 3.450 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 83 and name HN ) (resid 83 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 29 and name HB# ) (resid 30 and name HN ) 0.000 0.000 3.470 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 29 and name HN ) (resid 29 and name HB# ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 19 and name HG# ) (resid 21 and name HB# ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 61 and name HB# ) (resid 331 and name HD2# ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 60 and name HA1 ) (resid 61 and name HB# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 61 and name HB# ) (resid 318 and name HA ) 0.000 0.000 4.430 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 57 and name HE22 ) (resid 61 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 57 and name HE21 ) (resid 61 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 61 and name HB# ) (resid 62 and name HN ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 61 and name HN ) (resid 61 and name HB# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 59 and name HN ) (resid 61 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HN ) (resid 61 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 43 and name HN ) (resid 43 and name HG2# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 43 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 42 and name HN ) (resid 43 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 67 and name HB2 ) 0.000 0.000 4.870 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 63 and name HG2 ) 0.000 0.000 5.170 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 85 and name HG2# ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 85 and name HG2# ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 85 and name HG2# ) (resid 89 and name HD# ) 0.000 0.000 4.220 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 82 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HA ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HG1 ) 0.000 0.000 4.520 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 19 and name HG# ) (resid 22 and name HG2# ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 22 and name HG2# ) (resid 27 and name HB# ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 22 and name HN ) (resid 22 and name HG2# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 22 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 19 and name HN ) (resid 22 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HN ) 0.000 0.000 5.220 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HB1 ) (resid 39 and name HD2# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD2# ) (resid 49 and name HE# ) 0.000 0.000 3.900 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 39 and name HA ) (resid 39 and name HD2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD2# ) (resid 49 and name HA ) 0.000 0.000 5.340 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HE3 ) (resid 39 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 39 and name HN ) (resid 39 and name HD2# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD2# ) (resid 40 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 8 and name HN ) (resid 8 and name HB# ) 0.000 0.000 3.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 68 and name HB# ) (resid 69 and name HN ) 0.000 0.000 3.580 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 68 and name HN ) (resid 68 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 64 and name HB2 ) (resid 68 and name HB# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 8 and name HB# ) (resid 12 and name HD# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 10 and name HA ) (resid 13 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HA ) (resid 13 and name HB1 ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HD1 ) (resid 55 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HD1 ) (resid 38 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HD1 ) (resid 38 and name HZ2 ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HN ) (resid 10 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HD2 ) (resid 13 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 10 and name HB1 ) (resid 11 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HA ) (resid 38 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HA ) (resid 13 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 10 and name HA ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HG2 ) (resid 11 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HA ) (resid 358 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 84 and name HA ) (resid 87 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 57 and name HA ) (resid 57 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 57 and name HA ) (resid 57 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 57 and name HA ) (resid 61 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HA ) (resid 28 and name HB1 ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 88 and name HB1 ) (resid 89 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 88 and name HB2 ) (resid 89 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 52 and name HA ) (resid 55 and name HB2 ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 52 and name HA ) (resid 55 and name HB1 ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HB1 ) (resid 49 and name HE# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 39 and name HB2 ) (resid 49 and name HE# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 36 and name HA ) (resid 39 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 36 and name HA ) (resid 39 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HB1 ) (resid 39 and name HD1# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD1# ) (resid 49 and name HA ) 0.000 0.000 5.340 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HZ2 ) (resid 39 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD1# ) (resid 40 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HE3 ) (resid 39 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HZ2 ) (resid 39 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HN ) (resid 39 and name HG ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 11 and name HN ) (resid 11 and name HG ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 11 and name HN ) (resid 11 and name HD2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 11 and name HA ) (resid 14 and name HN ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 12 and name HN ) (resid 12 and name HG# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 12 and name HN ) (resid 12 and name HD# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 12 and name HB# ) (resid 12 and name HD# ) 0.000 0.000 3.210 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 13 and name HA ) (resid 13 and name HD# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 13 and name HB1 ) (resid 38 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HD# ) (resid 14 and name HD# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 13 and name HD# ) (resid 14 and name HG# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 13 and name HE# ) (resid 14 and name HG# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 14 and name HA ) (resid 357 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 14 and name HA ) (resid 357 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HD# ) (resid 14 and name HA ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 15 and name HN ) (resid 15 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 15 and name HB1 ) (resid 16 and name HN ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 16 and name HB2 ) (resid 361 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 16 and name HB2 ) (resid 31 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 16 and name HA ) (resid 16 and name HD# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 16 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 65 and name HA ) (resid 67 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HB# ) (resid 363 and name HD2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 80 and name HA ) (resid 83 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 16 and name HE# ) (resid 18 and name HB# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 18 and name HA ) (resid 18 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 16 and name HD# ) (resid 18 and name HA ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 16 and name HE# ) (resid 18 and name HA ) 0.000 0.000 4.790 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 19 and name HB1 ) (resid 22 and name HG2# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 19 and name HB2 ) (resid 22 and name HG2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 17 and name HB2 ) (resid 19 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 19 and name HG# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 19 and name HG# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 19 and name HN ) (resid 19 and name HG# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 19 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 19 and name HN ) (resid 19 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 19 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 19 and name HB2 ) (resid 22 and name HB ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 19 and name HG# ) (resid 22 and name HB ) 0.000 0.000 4.670 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 22 and name HA ) (resid 26 and name HB1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 22 and name HA ) (resid 26 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 20 and name HA ) (resid 21 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 22 and name HB ) (resid 23 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 23 and name HA1 ) (resid 25 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 24 and name HB2 ) (resid 385 and name HG2# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 24 and name HB1 ) (resid 385 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 24 and name HB1 ) (resid 385 and name HG2# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 23 and name HN ) (resid 24 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 24 and name HG2 ) (resid 358 and name HZ ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 24 and name HG2 ) (resid 25 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 24 and name HB2 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 24 and name HB2 ) (resid 358 and name HE# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 24 and name HB1 ) (resid 358 and name HZ ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 24 and name HB1 ) (resid 358 and name HE# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 24 and name HG1 ) (resid 25 and name HN ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 20 and name HA ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 20 and name HA ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 20 and name HA ) (resid 23 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 20 and name HA ) (resid 22 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 20 and name HB# ) (resid 20 and name HG# ) 0.000 0.000 2.810 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 20 and name HG# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 20 and name HG# ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 20 and name HN ) (resid 20 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 20 and name HB# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 25 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 25 and name HA ) (resid 28 and name HD1# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 25 and name HA ) (resid 382 and name HB# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 25 and name HA ) (resid 28 and name HB2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HA ) (resid 25 and name HG2 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HB# ) (resid 28 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HA ) (resid 29 and name HN ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HN ) (resid 25 and name HG1 ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HG1 ) (resid 26 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HG2 ) (resid 26 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 26 and name HA ) (resid 29 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 26 and name HA ) (resid 26 and name HG1 ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HG2 ) 0.000 0.000 4.520 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HB2 ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 26 and name HG1 ) (resid 30 and name HE22 ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 26 and name HN ) (resid 26 and name HG1 ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 26 and name HG2 ) (resid 30 and name HE21 ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 26 and name HG2 ) (resid 30 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 26 and name HN ) (resid 26 and name HG2 ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 26 and name HA ) (resid 30 and name HN ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 26 and name HN ) (resid 26 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 26 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HB1 ) (resid 28 and name HD2# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 28 and name HB1 ) (resid 28 and name HD1# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD1# ) (resid 358 and name HB1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HG ) (resid 378 and name HB1 ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HA ) (resid 28 and name HG ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HG ) (resid 358 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 28 and name HG ) (resid 29 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD1# ) (resid 358 and name HD# ) 0.000 0.000 5.050 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD1# ) (resid 358 and name HE# ) 0.000 0.000 4.550 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD1# ) (resid 379 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD2# ) (resid 358 and name HD# ) 0.000 0.000 5.050 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD2# ) (resid 29 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD2# ) (resid 381 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 27 and name HA ) (resid 30 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 27 and name HA ) (resid 30 and name HB2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 27 and name HA ) (resid 30 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 30 and name HG1 ) (resid 31 and name HN ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HB1 ) (resid 31 and name HD1# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD2# ) (resid 358 and name HB2 ) 0.000 0.000 4.930 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HB1 ) (resid 354 and name HG1# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 28 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 28 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 16 and name HB2 ) (resid 31 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HE# ) (resid 31 and name HB1 ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HD# ) (resid 31 and name HA ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HE# ) (resid 31 and name HG ) 0.000 0.000 4.410 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HN ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD1# ) (resid 358 and name HA ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 16 and name HD# ) (resid 31 and name HD1# ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 13 and name HE# ) (resid 31 and name HD1# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD1# ) (resid 358 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD2# ) (resid 358 and name HD# ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 31 and name HN ) (resid 31 and name HD2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD2# ) (resid 358 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 32 and name HG# ) (resid 354 and name HG1# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 29 and name HA ) (resid 32 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 32 and name HB# ) (resid 32 and name HD1 ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 29 and name HA ) (resid 32 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 29 and name HA ) (resid 32 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 32 and name HB# ) (resid 354 and name HG1# ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 32 and name HA ) (resid 354 and name HG1# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 32 and name HD1 ) (resid 33 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 3.950 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 32 and name HB# ) (resid 32 and name HE ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 30 and name HA ) (resid 33 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 30 and name HA ) (resid 33 and name HG2 ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 33 and name HG2 ) (resid 34 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 33 and name HG2 ) (resid 34 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 32 and name HG# ) (resid 33 and name HB# ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 30 and name HB1 ) (resid 34 and name HD2# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 30 and name HB1 ) (resid 34 and name HD1# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 33 and name HN ) (resid 33 and name HG1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 33 and name HG2 ) (resid 37 and name HE22 ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 33 and name HN ) (resid 33 and name HG2 ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 33 and name HG2 ) (resid 37 and name HE21 ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 33 and name HG1 ) (resid 34 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 33 and name HG2 ) (resid 34 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 33 and name HN ) (resid 33 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 12 and name HD# ) (resid 34 and name HD2# ) 0.000 0.000 4.590 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 13 and name HA ) (resid 34 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 13 and name HA ) (resid 34 and name HD2# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 13 and name HB2 ) (resid 34 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 34 and name HB1 ) (resid 34 and name HD1# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 34 and name HB1 ) (resid 34 and name HD2# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 13 and name HB2 ) (resid 34 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 34 and name HD1# ) (resid 35 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 34 and name HA ) (resid 37 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HE# ) (resid 34 and name HB2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 34 and name HB2 ) (resid 35 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HD# ) (resid 34 and name HB1 ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HE# ) (resid 34 and name HB1 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 34 and name HB1 ) (resid 35 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 34 and name HN ) (resid 34 and name HG ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 34 and name HG ) (resid 35 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 34 and name HD2# ) (resid 35 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HB1 ) (resid 35 and name HA ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 32 and name HA ) (resid 35 and name HB1 ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HD# ) (resid 35 and name HB1 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 32 and name HA ) (resid 35 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HD# ) (resid 35 and name HB2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HE# ) (resid 35 and name HB1 ) 0.000 0.000 4.540 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HE# ) (resid 35 and name HB2 ) 0.000 0.000 4.660 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 35 and name HB1 ) (resid 354 and name HG2# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 35 and name HB2 ) (resid 354 and name HG2# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 35 and name HB1 ) (resid 354 and name HG1# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 36 and name HA ) (resid 36 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 36 and name HB# ) (resid 36 and name HG1 ) 0.000 0.000 2.950 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 36 and name HB# ) (resid 36 and name HD1 ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 36 and name HB# ) (resid 36 and name HD2 ) 0.000 0.000 3.950 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 33 and name HA ) (resid 36 and name HD1 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 33 and name HA ) (resid 36 and name HD2 ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 33 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 36 and name HN ) (resid 36 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 36 and name HN ) (resid 36 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 36 and name HG2 ) (resid 40 and name HN ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 36 and name HD1 ) (resid 40 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 36 and name HD2 ) (resid 40 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 36 and name HG1 ) (resid 40 and name HN ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 37 and name HG2 ) (resid 38 and name HN ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 37 and name HG1 ) (resid 38 and name HN ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 9 and name HB# ) (resid 38 and name HB2 ) 0.000 0.000 4.810 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 35 and name HA ) (resid 38 and name HB1 ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 35 and name HA ) (resid 38 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HB1 ) (resid 38 and name HD1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HN ) (resid 38 and name HB1 ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HB1 ) (resid 39 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HN ) (resid 38 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HN ) (resid 38 and name HB2 ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HB2 ) (resid 39 and name HN ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 40 and name HA ) (resid 40 and name HD# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 40 and name HA ) (resid 40 and name HG# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 36 and name HA ) (resid 40 and name HG# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 40 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 41 and name HA ) (resid 44 and name HB2 ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 41 and name HD1 ) (resid 350 and name HG ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 36 and name HG2 ) (resid 41 and name HD1 ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HB2 ) (resid 41 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 36 and name HG2 ) (resid 41 and name HD2 ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 41 and name HD2 ) (resid 350 and name HG ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 36 and name HA ) (resid 41 and name HD2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 36 and name HA ) (resid 41 and name HD1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 41 and name HB# ) (resid 346 and name HB1 ) 0.000 0.000 3.540 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HN ) (resid 41 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 40 and name HN ) (resid 41 and name HD1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HN ) (resid 41 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 41 and name HA ) (resid 44 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 65 and name HG# ) (resid 66 and name HD1# ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 66 and name HD1# ) (resid 89 and name HD# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 66 and name HD1# ) (resid 85 and name HA ) 0.000 0.000 5.170 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 63 and name HD2 ) (resid 66 and name HD1# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 66 and name HA ) (resid 66 and name HD1# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 42 and name HN ) (resid 42 and name HB# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 42 and name HA ) (resid 42 and name HG2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 42 and name HA ) (resid 42 and name HG1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 42 and name HG1 ) (resid 43 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 42 and name HB# ) (resid 43 and name HN ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 43 and name HB ) (resid 44 and name HN ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 43 and name HG1# ) (resid 44 and name HN ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG1# ) (resid 332 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 42 and name HN ) (resid 43 and name HG1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 44 and name HB1 ) (resid 49 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 44 and name HD1 ) (resid 52 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 44 and name HD1 ) (resid 52 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 44 and name HD2 ) (resid 52 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 40 and name HB2 ) (resid 44 and name HB2 ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 44 and name HB2 ) (resid 49 and name HG1 ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 44 and name HN ) (resid 44 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 44 and name HD2 ) (resid 45 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 45 and name HB1 ) (resid 47 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 46 and name HB2 ) (resid 46 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 46 and name HB2 ) (resid 46 and name HE2 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 46 and name HB2 ) (resid 46 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 46 and name HB1 ) (resid 46 and name HE1 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 46 and name HB1 ) (resid 46 and name HE2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 46 and name HE1 ) (resid 341 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 46 and name HE2 ) (resid 341 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 45 and name HA ) (resid 46 and name HE1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 45 and name HA ) (resid 46 and name HE2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 46 and name HD# ) (resid 341 and name HB# ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 46 and name HB1 ) (resid 47 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 46 and name HB2 ) (resid 47 and name HN ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 46 and name HD# ) (resid 47 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 46 and name HN ) (resid 46 and name HD# ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 46 and name HA ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 46 and name HA ) (resid 50 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 47 and name HG2 ) (resid 48 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 47 and name HN ) (resid 47 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 47 and name HA ) (resid 50 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 47 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 47 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HA ) (resid 339 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 49 and name HG1 ) (resid 49 and name HE# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 49 and name HG2 ) (resid 49 and name HE# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 44 and name HB2 ) (resid 49 and name HG2 ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD1# ) (resid 49 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD2# ) (resid 49 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HB1 ) (resid 49 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HB1 ) (resid 49 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD1# ) (resid 49 and name HB1 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD2# ) (resid 49 and name HB1 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD1# ) (resid 49 and name HB2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD2# ) (resid 49 and name HB2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 49 and name HA ) (resid 49 and name HG2 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 49 and name HA ) (resid 52 and name HD2# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 49 and name HB2 ) (resid 49 and name HE# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 49 and name HG2 ) (resid 50 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 48 and name HN ) (resid 49 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 49 and name HG1 ) (resid 50 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 49 and name HB1 ) (resid 50 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 49 and name HN ) (resid 49 and name HB1 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 49 and name HB2 ) (resid 50 and name HN ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 46 and name HA ) (resid 49 and name HB1 ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 46 and name HA ) (resid 49 and name HB2 ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB1 ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HB# ) (resid 335 and name HB2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 3.780 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HB# ) (resid 54 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HA ) (resid 52 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HA ) (resid 54 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HN ) (resid 50 and name HG ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 51 and name HA ) (resid 54 and name HG1# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 52 and name HB2 ) (resid 52 and name HD1# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 52 and name HB2 ) (resid 52 and name HD2# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 44 and name HD2 ) (resid 52 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 49 and name HA ) (resid 52 and name HD1# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 38 and name HZ2 ) (resid 52 and name HB2 ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HZ2 ) (resid 52 and name HB1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 52 and name HN ) (resid 52 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 52 and name HG ) (resid 53 and name HN ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 52 and name HN ) (resid 52 and name HD2# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 38 and name HZ2 ) (resid 52 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 52 and name HD1# ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 52 and name HB2 ) (resid 53 and name HN ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 52 and name HB1 ) (resid 53 and name HN ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD2# ) (resid 338 and name HH2 ) 0.000 0.000 4.520 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD2# ) (resid 54 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD1# ) (resid 338 and name HZ2 ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HN ) (resid 53 and name HD1# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD1# ) (resid 54 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HG ) (resid 54 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 52 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 52 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HB1 ) (resid 54 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HB1 ) (resid 53 and name HD2# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD1# ) (resid 339 and name HD1# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 53 and name HG ) (resid 339 and name HD1# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 50 and name HA ) (resid 53 and name HG ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HA ) (resid 53 and name HB1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD2# ) (resid 339 and name HD2# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 54 and name HA ) (resid 331 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG2# ) (resid 332 and name HG# ) 0.000 0.000 4.180 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG2# ) (resid 332 and name HD2 ) 0.000 0.000 6.300 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 51 and name HA ) (resid 54 and name HG2# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 54 and name HA ) (resid 313 and name HZ ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HA ) (resid 57 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HA ) (resid 58 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HB ) (resid 55 and name HN ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HN ) (resid 54 and name HB ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG2# ) (resid 55 and name HN ) 0.000 0.000 4.930 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG2# ) (resid 313 and name HE# ) 0.000 0.000 4.340 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG2# ) (resid 313 and name HD# ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG1# ) (resid 55 and name HN ) 0.000 0.000 4.930 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 55 and name HB2 ) (resid 55 and name HD2# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 55 and name HN ) (resid 55 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HA ) (resid 58 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 55 and name HN ) (resid 55 and name HD1# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 55 and name HN ) (resid 55 and name HD2# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 56 and name HA ) (resid 56 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 53 and name HA ) (resid 56 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 56 and name HB# ) (resid 338 and name HH2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 56 and name HN ) (resid 56 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 57 and name HG2 ) (resid 331 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HA ) (resid 331 and name HD2# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HA ) (resid 61 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HB2 ) (resid 328 and name HD2# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HA ) (resid 58 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 58 and name HB2 ) (resid 59 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HB1 ) (resid 59 and name HD1# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 59 and name HB1 ) (resid 59 and name HD2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 59 and name HB2 ) (resid 62 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 59 and name HA ) (resid 62 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 59 and name HA ) (resid 62 and name HD1# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 59 and name HG ) (resid 62 and name HD1# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 59 and name HD2# ) (resid 67 and name HG1 ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HB2 ) (resid 59 and name HD1# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 59 and name HD1# ) (resid 67 and name HG1 ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HD1# ) (resid 75 and name HD2 ) 0.000 0.000 4.840 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HD2# ) (resid 75 and name HD2 ) 0.000 0.000 4.840 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 56 and name HA ) (resid 59 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HN ) (resid 59 and name HG ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 5.030 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HD2# ) (resid 81 and name HN ) 0.000 0.000 5.480 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HN ) (resid 59 and name HD2# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 59 and name HD2# ) (resid 71 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HD1# ) (resid 71 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 5.030 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HD1# ) (resid 81 and name HN ) 0.000 0.000 5.480 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HN ) (resid 59 and name HD1# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 59 and name HD1# ) (resid 71 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 60 and name HA1 ) (resid 67 and name HE22 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 61 and name HB# ) (resid 62 and name HG ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 61 and name HB# ) (resid 62 and name HD2# ) 0.000 0.000 5.020 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 85 and name HG1# ) 0.000 0.000 3.730 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 59 and name HB1 ) (resid 62 and name HD1# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 62 and name HB2 ) (resid 62 and name HD1# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HB2 ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HG1 ) 0.000 0.000 4.660 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HA ) (resid 62 and name HG ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HB1 ) (resid 67 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HB1 ) (resid 63 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HB1 ) (resid 67 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HB1 ) (resid 63 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HB2 ) (resid 63 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HB2 ) (resid 67 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HB2 ) (resid 63 and name HD2 ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HA ) (resid 318 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 62 and name HA ) (resid 63 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HA ) (resid 67 and name HB2 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 85 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HN ) (resid 62 and name HD1# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 62 and name HD1# ) 0.000 0.000 4.410 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 59 and name HN ) (resid 62 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 62 and name HN ) (resid 62 and name HB2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HB2 ) (resid 67 and name HN ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HA ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 63 and name HD1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 63 and name HD1 ) (resid 66 and name HG11 ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 63 and name HG2 ) (resid 66 and name HD1# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 63 and name HG2 ) (resid 66 and name HG11 ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 63 and name HB2 ) (resid 66 and name HB ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 63 and name HB2 ) (resid 66 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 63 and name HG1 ) (resid 66 and name HD1# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 63 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 63 and name HD2 ) 0.000 0.000 4.320 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 63 and name HD1 ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 63 and name HD2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 63 and name HG1 ) (resid 66 and name HN ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 63 and name HG2 ) (resid 66 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HN ) (resid 63 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 63 and name HD2 ) (resid 67 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 63 and name HG2 ) (resid 318 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 63 and name HG1 ) (resid 318 and name HD# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 64 and name HA ) (resid 66 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 64 and name HA ) (resid 67 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 64 and name HA ) (resid 68 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 64 and name HA ) (resid 67 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 64 and name HD2 ) (resid 65 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 64 and name HD1 ) (resid 65 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 63 and name HA ) (resid 64 and name HD2 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 63 and name HA ) (resid 64 and name HD1 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 64 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 4.250 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 65 and name HN ) (resid 65 and name HB# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 65 and name HB# ) (resid 65 and name HG# ) 0.000 0.000 2.820 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 66 and name HA ) (resid 69 and name HB2 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 65 and name HG# ) (resid 66 and name HB ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 63 and name HD1 ) (resid 66 and name HB ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 66 and name HB ) (resid 67 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 66 and name HA ) (resid 69 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 66 and name HB ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 66 and name HB ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 66 and name HG2# ) 0.000 0.000 3.760 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 66 and name HG11 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 66 and name HG12 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 66 and name HD1# ) 0.000 0.000 3.970 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 63 and name HD2 ) (resid 66 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 66 and name HD1# ) (resid 89 and name HA ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 66 and name HD1# ) (resid 318 and name HE# ) 0.000 0.000 3.940 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 66 and name HN ) (resid 66 and name HD1# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 66 and name HD1# ) (resid 67 and name HN ) 0.000 0.000 5.210 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 66 and name HG12 ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 66 and name HG11 ) (resid 67 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 66 and name HB ) (resid 67 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 66 and name HA ) (resid 68 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HA ) 0.000 0.000 4.270 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 66 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 3.900 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 67 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 67 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HB1 ) 0.000 0.000 5.460 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HB1 ) (resid 67 and name HB2 ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 67 and name HA ) (resid 67 and name HE21 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 69 and name HA ) (resid 69 and name HG1 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 69 and name HA ) (resid 69 and name HG2 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 66 and name HA ) (resid 69 and name HG2 ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 66 and name HA ) (resid 69 and name HG1 ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 69 and name HN ) (resid 69 and name HG1 ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 69 and name HA ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 69 and name HN ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HD# ) (resid 70 and name HG# ) 0.000 0.000 5.490 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 70 and name HG# ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 69 and name HN ) (resid 70 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 70 and name HG# ) (resid 73 and name HN ) 0.000 0.000 4.700 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 70 and name HA ) (resid 84 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 70 and name HA ) (resid 73 and name HG# ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 70 and name HB ) 0.000 0.000 4.630 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 70 and name HG# ) 0.000 0.000 3.570 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 70 and name HG# ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 67 and name HG1 ) (resid 70 and name HG# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 67 and name HA ) (resid 70 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 67 and name HA ) (resid 70 and name HB ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 70 and name HG# ) (resid 71 and name HB# ) 0.000 0.000 3.990 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 71 and name HN ) (resid 71 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 71 and name HN ) (resid 71 and name HG# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 70 and name HG# ) (resid 72 and name HA# ) 0.000 0.000 5.500 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 73 and name HB# ) (resid 75 and name HD2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 73 and name HG# ) (resid 84 and name HD1# ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 71 and name HA ) (resid 74 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 74 and name HN ) (resid 74 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 16 and name HE# ) (resid 27 and name HA ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 27 and name HA ) (resid 31 and name HN ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 75 and name HD2 ) (resid 84 and name HD1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 75 and name HD2 ) (resid 81 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 75 and name HG1 ) (resid 84 and name HD2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 75 and name HB2 ) (resid 84 and name HD2# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 75 and name HB1 ) (resid 84 and name HD2# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 75 and name HG1 ) (resid 81 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 75 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 75 and name HB2 ) (resid 81 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 75 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 75 and name HB1 ) (resid 81 and name HN ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 73 and name HN ) (resid 75 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 74 and name HN ) (resid 75 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 75 and name HA ) (resid 76 and name HA1 ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HD1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HD1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HD2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 75 and name HB2 ) (resid 77 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 75 and name HB2 ) (resid 77 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HB1 ) (resid 78 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 78 and name HA ) (resid 81 and name HB# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 78 and name HG2 ) (resid 328 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 78 and name HG1 ) (resid 328 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 78 and name HG1 ) (resid 328 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 55 and name HB2 ) (resid 78 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HB1 ) (resid 78 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 77 and name HA ) (resid 78 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 77 and name HA ) (resid 78 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HD2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HB2 ) (resid 78 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG1# ) (resid 78 and name HG2 ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HB2 ) (resid 78 and name HG2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HB2 ) (resid 78 and name HG1 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG2# ) (resid 78 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG1# ) (resid 78 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 78 and name HA ) (resid 80 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 78 and name HA ) (resid 81 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 78 and name HA ) (resid 82 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HN ) (resid 78 and name HG1 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 78 and name HG1 ) (resid 79 and name HN ) 0.000 0.000 5.490 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HN ) (resid 78 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 78 and name HD1 ) (resid 79 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 79 and name HG1 ) (resid 80 and name HN ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 79 and name HN ) (resid 79 and name HG1 ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 79 and name HG2 ) (resid 80 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 79 and name HN ) (resid 79 and name HG2 ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 79 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 79 and name HB1 ) (resid 80 and name HN ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 79 and name HN ) (resid 79 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 79 and name HB2 ) (resid 80 and name HN ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 79 and name HN ) (resid 79 and name HB2 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 79 and name HG2 ) (resid 328 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 79 and name HG2 ) (resid 328 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 79 and name HA ) (resid 328 and name HD2# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 79 and name HA ) (resid 328 and name HD1# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 79 and name HG1 ) (resid 82 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 79 and name HG2 ) (resid 82 and name HB# ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 79 and name HG1 ) (resid 328 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 79 and name HA ) (resid 82 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 75 and name HA ) (resid 80 and name HB# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 77 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 76 and name HN ) (resid 80 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 75 and name HA ) (resid 80 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 77 and name HN ) (resid 80 and name HG1 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 80 and name HN ) (resid 80 and name HG1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 76 and name HN ) (resid 80 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 75 and name HA ) (resid 80 and name HG2 ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 77 and name HN ) (resid 80 and name HG2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 80 and name HG2 ) (resid 81 and name HN ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 80 and name HB# ) (resid 84 and name HD2# ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 80 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 82 and name HA ) (resid 85 and name HG1# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 82 and name HA ) (resid 328 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 82 and name HA ) (resid 328 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 75 and name HG1 ) (resid 81 and name HA ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 82 and name HA ) 0.000 0.000 4.910 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 84 and name HB1 ) (resid 85 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 84 and name HB2 ) (resid 85 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 84 and name HN ) (resid 84 and name HG ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 73 and name HE22 ) (resid 84 and name HD2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 73 and name HE21 ) (resid 84 and name HD2# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 73 and name HE22 ) (resid 84 and name HD1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 73 and name HN ) (resid 84 and name HD1# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 84 and name HN ) (resid 84 and name HD1# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 84 and name HB2 ) (resid 84 and name HD1# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 84 and name HB1 ) (resid 84 and name HD1# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 84 and name HB1 ) (resid 84 and name HD2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 73 and name HB# ) (resid 84 and name HD2# ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 73 and name HG# ) (resid 84 and name HD2# ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 73 and name HB# ) (resid 84 and name HD1# ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 81 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 70 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 75 and name HD1 ) (resid 84 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 75 and name HD1 ) (resid 84 and name HD1# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 70 and name HA ) (resid 84 and name HD1# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 81 and name HA ) (resid 84 and name HD1# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 85 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 85 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 85 and name HG1# ) 0.000 0.000 3.840 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 62 and name HG ) (resid 85 and name HG1# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 81 and name HA ) (resid 85 and name HG1# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 85 and name HA ) (resid 88 and name HN ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HZ ) (resid 85 and name HB ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 85 and name HB ) (resid 86 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 85 and name HG1# ) (resid 86 and name HN ) 0.000 0.000 4.590 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 85 and name HG1# ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 85 and name HG1# ) (resid 318 and name HE# ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 58 and name HZ ) (resid 85 and name HG2# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 85 and name HG2# ) 0.000 0.000 5.240 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 85 and name HG2# ) (resid 88 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 85 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.400 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 88 and name HN ) (resid 88 and name HB2 ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 88 and name HN ) (resid 88 and name HB1 ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 88 and name HN ) (resid 88 and name HG ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 88 and name HN ) (resid 88 and name HD2# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 85 and name HA ) (resid 88 and name HG ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 69 and name HD# ) (resid 88 and name HD1# ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 69 and name HD# ) (resid 88 and name HD2# ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 89 and name HB# ) (resid 89 and name HD# ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 86 and name HA ) (resid 89 and name HD# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 89 and name HD# ) (resid 320 and name HG# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 86 and name HA ) (resid 89 and name HB# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 86 and name HA ) (resid 89 and name HG1 ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 86 and name HA ) (resid 89 and name HG2 ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 89 and name HD# ) (resid 318 and name HE# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 86 and name HN ) (resid 89 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 89 and name HN ) (resid 89 and name HG1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 89 and name HN ) (resid 89 and name HG2 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 90 and name HB1 ) (resid 90 and name HD# ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 91 and name HA ) (resid 92 and name HD1 ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 91 and name HA ) (resid 92 and name HD2 ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HB2 ) (resid 67 and name HG2 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HG2 ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 67 and name HG2 ) (resid 70 and name HG# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 64 and name HA ) (resid 67 and name HG2 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 62 and name HB2 ) (resid 67 and name HG1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 67 and name HG2 ) (resid 68 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 67 and name HN ) (resid 67 and name HG2 ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 67 and name HN ) (resid 67 and name HG1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG1# ) (resid 313 and name HD# ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG1# ) (resid 313 and name HE# ) 0.000 0.000 4.340 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 35 and name HA ) (resid 38 and name HE3 ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 67 and name HG1 ) (resid 68 and name HN ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 7 and name HA ) (resid 10 and name HB1 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 7 and name HN ) (resid 7 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 67 and name HN ) (resid 68 and name HB# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 10 and name HB2 ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HB1 ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HA ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HB1 ) (resid 38 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HB1 ) (resid 38 and name HZ2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HA ) (resid 358 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 55 and name HD2# ) (resid 56 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HB2 ) (resid 14 and name HN ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HE# ) (resid 14 and name HD# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 12 and name HA ) (resid 15 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 12 and name HA ) (resid 15 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 17 and name HE1 ) (resid 19 and name HG# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 80 and name HG1 ) (resid 81 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HB1 ) 0.000 0.000 4.440 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 26 and name HG2 ) (resid 30 and name HE22 ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 26 and name HG1 ) (resid 27 and name HN ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 26 and name HG1 ) (resid 30 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 27 and name HA ) (resid 30 and name HB1 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 30 and name HA ) (resid 33 and name HN ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HB1 ) (resid 354 and name HG2# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 35 and name HB2 ) (resid 354 and name HG1# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 13 and name HA ) (resid 34 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HA ) (resid 34 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 81 and name HA ) (resid 84 and name HB2 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HA ) (resid 34 and name HB1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 81 and name HA ) (resid 84 and name HB1 ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HA ) (resid 34 and name HB2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 12 and name HD# ) (resid 34 and name HD1# ) 0.000 0.000 4.590 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 39 and name HG ) (resid 49 and name HE# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD1# ) (resid 49 and name HE# ) 0.000 0.000 3.900 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 63 and name HD1 ) (resid 66 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 51 and name HA ) (resid 54 and name HB ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 33 and name HA ) (resid 36 and name HB# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 55 and name HA ) (resid 58 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HA ) (resid 58 and name HB1 ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 4.160 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HD1 ) (resid 39 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HH2 ) (resid 39 and name HD2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 38 and name HH2 ) (resid 39 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 38 and name HH2 ) (resid 39 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 47 and name HA ) (resid 50 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 48 and name HA ) (resid 51 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 49 and name HA ) (resid 49 and name HE# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 49 and name HA ) (resid 52 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 49 and name HA ) (resid 52 and name HB1 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 49 and name HA ) (resid 52 and name HB2 ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HE1 ) (resid 52 and name HD2# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 38 and name HE1 ) (resid 52 and name HD1# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 54 and name HA ) (resid 331 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 54 and name HA ) (resid 57 and name HB1 ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HA ) (resid 57 and name HB2 ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG2# ) (resid 335 and name HB1 ) 0.000 0.000 5.050 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HD1# ) (resid 56 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 56 and name HA ) (resid 59 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 57 and name HA ) (resid 331 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 57 and name HA ) (resid 331 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 57 and name HG2 ) (resid 58 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 57 and name HN ) (resid 57 and name HG2 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 56 and name HA ) (resid 59 and name HB1 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HG ) (resid 60 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HD# ) (resid 59 and name HG ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 63 and name HG2 ) (resid 318 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 63 and name HD2 ) (resid 66 and name HB ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 63 and name HD1 ) (resid 66 and name HD1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 63 and name HD1 ) (resid 66 and name HG2# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 64 and name HG2 ) (resid 65 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 64 and name HG1 ) (resid 65 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 66 and name HA ) (resid 69 and name HB1 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 66 and name HG12 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 65 and name HG# ) (resid 66 and name HG12 ) 0.000 0.000 5.250 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 65 and name HG# ) (resid 66 and name HG11 ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 63 and name HB2 ) (resid 66 and name HG11 ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 64 and name HA ) (resid 67 and name HB2 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 64 and name HA ) (resid 67 and name HB1 ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 69 and name HN ) (resid 69 and name HG2 ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 69 and name HG2 ) (resid 70 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 69 and name HG1 ) (resid 70 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 70 and name HA ) (resid 73 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 68 and name HA ) (resid 71 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 71 and name HB# ) (resid 71 and name HE22 ) 0.000 0.000 5.080 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 73 and name HA ) (resid 73 and name HG# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 48 and name HB# ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 66 and name HG2# ) (resid 85 and name HA ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 63 and name HB2 ) (resid 66 and name HG12 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 67 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 70 and name HG# ) (resid 74 and name HG# ) 0.000 0.000 4.510 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 32 and name HD1 ) (resid 354 and name HG2# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 71 and name HA ) (resid 74 and name HD2 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 71 and name HA ) (resid 74 and name HD1 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 70 and name HG# ) (resid 74 and name HD1 ) 0.000 0.000 4.310 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 70 and name HG# ) (resid 74 and name HD2 ) 0.000 0.000 4.310 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG2# ) (resid 78 and name HG2 ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 80 and name HG2 ) (resid 84 and name HD2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 82 and name HA ) (resid 85 and name HN ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 83 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 84 and name HG ) (resid 85 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 84 and name HD1# ) (resid 85 and name HN ) 0.000 0.000 4.750 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 84 and name HD2# ) (resid 85 and name HN ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 85 and name HB ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HG ) (resid 85 and name HG2# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 28 and name HG ) (resid 378 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 90 and name HB2 ) (resid 90 and name HD# ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 6 and name HB1 ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 57 and name HB2 ) (resid 58 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 57 and name HB1 ) (resid 58 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 65 and name HA ) (resid 68 and name HB# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 10 and name HN ) (resid 11 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 9 and name HN ) (resid 10 and name HN ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 11 and name HN ) (resid 12 and name HN ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 7 and name HA ) (resid 10 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 7 and name HA ) (resid 11 and name HN ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HN ) (resid 13 and name HD# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 16 and name HD# ) (resid 17 and name HN ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HN ) (resid 18 and name HD# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 19 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 21 and name HN ) (resid 22 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 20 and name HN ) (resid 23 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HN ) (resid 28 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HN ) (resid 27 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HN ) (resid 25 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HN ) (resid 25 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 26 and name HN ) (resid 28 and name HN ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 29 and name HN ) (resid 30 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 27 and name HA ) (resid 30 and name HE21 ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HN ) (resid 358 and name HD# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 30 and name HN ) (resid 30 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 33 and name HN ) (resid 36 and name HN ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HE# ) (resid 35 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HD# ) (resid 35 and name HN ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 29 and name HN ) (resid 31 and name HN ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 29 and name HA ) (resid 32 and name HN ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 29 and name HA ) (resid 33 and name HN ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 33 and name HA ) (resid 37 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 65 and name HN ) (resid 66 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 66 and name HN ) (resid 66 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 66 and name HN ) 0.000 0.000 5.400 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 66 and name HN ) (resid 66 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 66 and name HN ) (resid 66 and name HG11 ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 69 and name HN ) (resid 69 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 63 and name HD2 ) (resid 66 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 63 and name HB2 ) (resid 66 and name HN ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 35 and name HA ) (resid 38 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 6 and name HB2 ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HD1 ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HG1 ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 33 and name HG1 ) (resid 37 and name HE22 ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 33 and name HG1 ) (resid 37 and name HE21 ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 37 and name HN ) (resid 37 and name HG2 ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 37 and name HN ) (resid 37 and name HG1 ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 37 and name HB# ) (resid 37 and name HE21 ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 37 and name HB# ) (resid 37 and name HE22 ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 66 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 37 and name HN ) (resid 40 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HN ) (resid 40 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 40 and name HN ) (resid 42 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 42 and name HN ) (resid 44 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 41 and name HD2 ) (resid 44 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 42 and name HN ) (resid 43 and name HN ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 41 and name HD2 ) (resid 42 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 41 and name HD1 ) (resid 42 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 40 and name HN ) (resid 41 and name HD2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 36 and name HA ) (resid 40 and name HN ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HD1 ) (resid 39 and name HN ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 36 and name HA ) (resid 39 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 45 and name HN ) (resid 48 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 46 and name HN ) (resid 47 and name HN ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 47 and name HN ) (resid 48 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 47 and name HN ) (resid 50 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 45 and name HB2 ) (resid 47 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 49 and name HN ) (resid 50 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 45 and name HN ) (resid 49 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 47 and name HN ) (resid 49 and name HN ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 49 and name HN ) (resid 51 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 51 and name HN ) (resid 53 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 51 and name HN ) (resid 52 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 52 and name HN ) (resid 54 and name HN ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 52 and name HN ) (resid 53 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HN ) (resid 56 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 51 and name HN ) (resid 54 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HN ) (resid 313 and name HZ ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 51 and name HA ) (resid 54 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 48 and name HA ) (resid 52 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 30 and name HN ) (resid 30 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 26 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 30 and name HA ) (resid 30 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 30 and name HA ) (resid 30 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 12 and name HN ) (resid 13 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 23 and name HN ) (resid 26 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 23 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HZ2 ) (resid 56 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 56 and name HN ) (resid 57 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 56 and name HN ) (resid 58 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HA ) (resid 56 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 52 and name HA ) (resid 56 and name HN ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 56 and name HN ) (resid 78 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 57 and name HN ) (resid 58 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HN ) (resid 59 and name HN ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 60 and name HN ) (resid 61 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HN ) (resid 61 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 57 and name HA ) (resid 60 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 57 and name HE22 ) (resid 61 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 57 and name HE21 ) (resid 61 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HA ) (resid 61 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 65 and name HN ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 66 and name HN ) (resid 67 and name HN ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 60 and name HA1 ) (resid 67 and name HE21 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 60 and name HA1 ) (resid 67 and name HE22 ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HN ) (resid 67 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HN ) (resid 63 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 67 and name HN ) (resid 68 and name HN ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 52 and name HA ) (resid 55 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HN ) (resid 78 and name HD1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 67 and name HA ) (resid 67 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 64 and name HA ) (resid 67 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 67 and name HN ) (resid 67 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 65 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 70 and name HA ) (resid 73 and name HE22 ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 70 and name HA ) (resid 73 and name HE21 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 68 and name HA ) (resid 71 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 71 and name HA ) (resid 74 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 74 and name HN ) (resid 75 and name HD1 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 73 and name HA ) (resid 73 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 73 and name HA ) (resid 73 and name HE21 ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 67 and name HA ) (resid 71 and name HN ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 71 and name HA ) (resid 71 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 71 and name HA ) (resid 71 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HA ) (resid 71 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 70 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 73 and name HN ) (resid 75 and name HD2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 84 and name HN ) (resid 85 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 80 and name HN ) (resid 81 and name HN ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 76 and name HN ) (resid 81 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 77 and name HN ) (resid 81 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 79 and name HN ) (resid 81 and name HN ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 77 and name HA ) (resid 79 and name HN ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 78 and name HD2 ) (resid 79 and name HN ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 75 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 76 and name HN ) (resid 77 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 77 and name HN ) (resid 80 and name HN ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 77 and name HA ) (resid 80 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 79 and name HA ) (resid 83 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 80 and name HA ) (resid 83 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 85 and name HN ) 0.000 0.000 5.280 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 81 and name HA ) (resid 85 and name HN ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 88 and name HN ) (resid 89 and name HN ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 86 and name HN ) (resid 88 and name HN ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 86 and name HA ) (resid 89 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 89 and name HN ) (resid 89 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 87 and name HN ) (resid 88 and name HN ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 85 and name HA ) (resid 87 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 82 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HZ ) (resid 85 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HZ ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 79 and name HN ) (resid 82 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 3 and name HB2 ) (resid 5 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 3 and name HB1 ) (resid 5 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 5 and name HN ) (resid 8 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 10 and name HE ) (resid 38 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 7 and name HA ) (resid 10 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 12 and name HN ) (resid 12 and name HB# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 11 and name HB2 ) (resid 12 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 11 and name HG ) (resid 12 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 11 and name HB1 ) (resid 12 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 11 and name HD1# ) (resid 12 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 11 and name HD2# ) (resid 12 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 11 and name HA ) (resid 13 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HA ) (resid 13 and name HN ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 12 and name HB# ) (resid 13 and name HN ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 9 and name HB# ) (resid 13 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 8 and name HA ) (resid 11 and name HN ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 11 and name HN ) (resid 11 and name HD1# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 10 and name HG1 ) (resid 11 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 9 and name HN ) (resid 38 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 9 and name HN ) (resid 12 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 9 and name HN ) (resid 9 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 3.720 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 9 and name HB# ) (resid 10 and name HN ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 70 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 70 and name HN ) (resid 70 and name HG# ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 7 and name HN ) (resid 7 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 7 and name HN ) (resid 7 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 7 and name HN ) (resid 7 and name HB1 ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 67 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 6 and name HA ) (resid 9 and name HN ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HB1 ) (resid 14 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 14 and name HN ) (resid 14 and name HD# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 10 and name HA ) (resid 14 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 14 and name HN ) (resid 14 and name HG# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 39 and name HN ) (resid 39 and name HD1# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 12 and name HA ) (resid 15 and name HN ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 11 and name HA ) (resid 15 and name HN ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 14 and name HB# ) (resid 15 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 14 and name HG# ) (resid 15 and name HN ) 0.000 0.000 4.820 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 12 and name HA ) (resid 16 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 15 and name HB2 ) (resid 16 and name HN ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 17 and name HN ) (resid 361 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HN ) (resid 18 and name HB# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 16 and name HE# ) (resid 19 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 19 and name HN ) (resid 19 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 86 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 20 and name HG# ) (resid 21 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 21 and name HN ) (resid 21 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 19 and name HG# ) (resid 22 and name HN ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 19 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 19 and name HG# ) (resid 23 and name HN ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 20 and name HG# ) (resid 23 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 21 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.560 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 22 and name HG2# ) (resid 23 and name HN ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 23 and name HA1 ) (resid 25 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 24 and name HD1 ) (resid 25 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 24 and name HD2 ) (resid 25 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HN ) (resid 25 and name HG2 ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HN ) (resid 28 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HN ) (resid 382 and name HB# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 25 and name HE21 ) (resid 379 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HE21 ) (resid 383 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HE21 ) (resid 383 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 25 and name HE21 ) (resid 382 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 25 and name HE22 ) (resid 383 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 25 and name HE22 ) (resid 382 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 26 and name HN ) (resid 26 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 26 and name HN ) (resid 29 and name HB# ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 25 and name HE22 ) (resid 379 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HE22 ) (resid 383 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 27 and name HN ) (resid 358 and name HE# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 27 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 27 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 24 and name HA ) (resid 27 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 24 and name HA ) (resid 28 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.670 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HN ) (resid 28 and name HG ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HN ) (resid 28 and name HD2# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 28 and name HN ) (resid 28 and name HD1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 26 and name HG2 ) (resid 27 and name HN ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 26 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 22 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD1# ) (resid 29 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 30 and name HN ) (resid 30 and name HG2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 30 and name HN ) (resid 30 and name HG1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 26 and name HG1 ) (resid 30 and name HE21 ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 26 and name HB2 ) (resid 30 and name HE21 ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 29 and name HB# ) (resid 30 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 29 and name HB# ) (resid 30 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 29 and name HB# ) (resid 31 and name HN ) 0.000 0.000 4.870 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HN ) (resid 31 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 30 and name HG2 ) (resid 31 and name HN ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 32 and name HN ) (resid 32 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 32 and name HN ) (resid 354 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 32 and name HN ) (resid 354 and name HG1# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD1# ) (resid 32 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD2# ) (resid 32 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 32 and name HD2 ) (resid 33 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 32 and name HG# ) (resid 33 and name HN ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 82 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HD# ) (resid 82 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 34 and name HN ) (resid 34 and name HD2# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 34 and name HN ) (resid 34 and name HD1# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 3.740 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 82 and name HN ) (resid 328 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 82 and name HN ) (resid 328 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 38 and name HB1 ) (resid 40 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 36 and name HB# ) (resid 40 and name HN ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HB2 ) (resid 40 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HB1 ) (resid 40 and name HN ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HG ) (resid 40 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 42 and name HN ) (resid 42 and name HG2 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 36 and name HG2 ) (resid 42 and name HN ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 42 and name HN ) (resid 42 and name HG1 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 42 and name HN ) (resid 49 and name HE# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 42 and name HG2 ) (resid 43 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 44 and name HN ) (resid 44 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 43 and name HN ) (resid 43 and name HG1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 44 and name HD1 ) (resid 45 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 45 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 46 and name HN ) (resid 46 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 46 and name HN ) (resid 46 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 47 and name HN ) (resid 47 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 47 and name HG1 ) (resid 48 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 49 and name HN ) (resid 49 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 49 and name HN ) (resid 49 and name HE# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 50 and name HN ) (resid 50 and name HB# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 50 and name HN ) (resid 339 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 50 and name HN ) (resid 339 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 52 and name HN ) (resid 52 and name HB1 ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 52 and name HN ) (resid 52 and name HD1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 53 and name HN ) (resid 339 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 53 and name HN ) (resid 339 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 52 and name HD2# ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HN ) (resid 53 and name HD2# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 61 and name HN ) (resid 62 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 61 and name HN ) (resid 62 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 61 and name HN ) (resid 318 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 54 and name HN ) (resid 78 and name HG1 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HN ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HG ) (resid 56 and name HN ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HN ) (resid 331 and name HB1 ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HN ) (resid 331 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 60 and name HN ) (resid 67 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 60 and name HN ) (resid 61 and name HB# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 60 and name HN ) (resid 62 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 62 and name HN ) (resid 67 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HN ) (resid 62 and name HG ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HN ) (resid 62 and name HD2# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 63 and name HA ) (resid 65 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HE21 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 67 and name HB1 ) (resid 67 and name HE21 ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HB2 ) (resid 67 and name HE21 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HB1 ) (resid 67 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HB1 ) (resid 67 and name HE21 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 67 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HE22 ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 67 and name HB1 ) (resid 67 and name HE22 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HB2 ) (resid 67 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 68 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 70 and name HG# ) (resid 71 and name HN ) 0.000 0.000 3.900 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 71 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 71 and name HB# ) (resid 71 and name HE21 ) 0.000 0.000 4.780 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 68 and name HB# ) (resid 71 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 71 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HD1# ) (resid 71 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HD2# ) (resid 71 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 73 and name HN ) (resid 73 and name HG# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 73 and name HE21 ) (resid 84 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 73 and name HE21 ) (resid 84 and name HD1# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 73 and name HG# ) (resid 74 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 73 and name HB# ) (resid 74 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 74 and name HN ) (resid 84 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 76 and name HN ) (resid 80 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 75 and name HG2 ) (resid 76 and name HN ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 75 and name HG1 ) (resid 76 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 75 and name HG1 ) (resid 77 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 77 and name HN ) (resid 81 and name HB# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 55 and name HD1# ) (resid 77 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 79 and name HN ) (resid 328 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 79 and name HN ) (resid 328 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 80 and name HN ) (resid 84 and name HD2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 81 and name HN ) (resid 328 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 83 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 83 and name HN ) (resid 324 and name HG1 ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 3.690 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 89 and name HN ) (resid 89 and name HB# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 66 and name HD1# ) (resid 89 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 84 and name HN ) (resid 84 and name HD2# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 85 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 83 and name HB# ) (resid 87 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 85 and name HG1# ) (resid 88 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 88 and name HN ) (resid 88 and name HD1# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 91 and name HN ) (resid 91 and name HG# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 5.410 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 66 and name HD1# ) (resid 90 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HD2# ) (resid 71 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 14 and name HB# ) (resid 14 and name HE ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 14 and name HA ) (resid 14 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HE1 ) (resid 52 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HE1 ) (resid 52 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HN ) (resid 61 and name HN ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HN ) (resid 60 and name HN ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HN ) (resid 26 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HN ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 17 and name HN ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HN ) (resid 19 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 37 and name HA ) (resid 37 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 37 and name HA ) (resid 37 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 86 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HN ) (resid 52 and name HN ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HB2 ) (resid 10 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HB2 ) (resid 11 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 27 and name HA ) (resid 30 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HA ) (resid 30 and name HN ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 27 and name HA ) (resid 30 and name HE22 ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 26 and name HB2 ) (resid 30 and name HE22 ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 45 and name HN ) (resid 48 and name HB# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 73 and name HB# ) (resid 73 and name HE21 ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 49 and name HN ) (resid 49 and name HG2 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HA ) (resid 53 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 59 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HB1 ) (resid 67 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 69 and name HD# ) (resid 70 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HD2# ) (resid 77 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 77 and name HB2 ) (resid 80 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 77 and name HB1 ) (resid 80 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 60 and name HN ) (resid 62 and name HN ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HA ) (resid 18 and name HD# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 24 and name HA ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 24 and name HA ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 362 and name HA ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 363 and name HD2 ) 0.000 0.000 3.540 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 6 and name HA ) (resid 38 and name HD1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 7 and name HA ) (resid 38 and name HD1 ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HN ) (resid 38 and name HD1 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 19 and name HN ) 0.000 0.000 4.660 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 16 and name HE# ) (resid 18 and name HD# ) 0.000 0.000 3.990 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 16 and name HE# ) (resid 17 and name HN ) 0.000 0.000 5.060 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 16 and name HE# ) (resid 28 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HZ ) (resid 35 and name HN ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HE# ) (resid 31 and name HA ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HE# ) (resid 357 and name HN ) 0.000 0.000 5.310 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HA ) (resid 58 and name HD# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 324 and name HA ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HZ ) (resid 318 and name HE# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 58 and name HZ ) (resid 324 and name HA ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HZ ) (resid 82 and name HA ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HH2 ) (resid 53 and name HA ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HZ2 ) (resid 53 and name HA ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HN ) (resid 58 and name HD# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 327 and name HN ) 0.000 0.000 5.190 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 14 and name HE ) (resid 38 and name HH2 ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HD# ) (resid 62 and name HD1# ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HD# ) (resid 331 and name HD1# ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HD# ) (resid 85 and name HG1# ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HD# ) (resid 62 and name HD2# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 324 and name HG1 ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 327 and name HB# ) 0.000 0.000 3.580 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 324 and name HB1 ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 61 and name HB# ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 62 and name HD2# ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HZ ) (resid 324 and name HG1 ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HZ ) (resid 327 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HZ ) (resid 85 and name HG1# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HZ ) (resid 81 and name HB# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 81 and name HB# ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HZ ) (resid 62 and name HD1# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HZ ) (resid 62 and name HD2# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 10 and name HD2 ) (resid 38 and name HH2 ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HD2 ) (resid 38 and name HZ2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HZ2 ) (resid 56 and name HB# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 38 and name HZ2 ) (resid 353 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 38 and name HZ2 ) (resid 52 and name HD2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 38 and name HZ2 ) (resid 39 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 10 and name HG1 ) (resid 38 and name HZ2 ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 10 and name HD1 ) (resid 38 and name HH2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HH2 ) (resid 56 and name HB# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 38 and name HH2 ) (resid 52 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HH2 ) (resid 353 and name HD1# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 38 and name HE3 ) (resid 39 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 35 and name HA ) (resid 38 and name HZ3 ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HZ3 ) (resid 353 and name HD2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 38 and name HZ3 ) (resid 353 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 38 and name HZ3 ) (resid 39 and name HD1# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 38 and name HZ3 ) (resid 39 and name HD2# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 38 and name HD1 ) (resid 52 and name HD2# ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 38 and name HD1 ) (resid 52 and name HD1# ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 10 and name HB2 ) (resid 38 and name HD1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 24 and name HB1 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 22 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 362 and name HD1# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 362 and name HD2# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 27 and name HB# ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 363 and name HG1 ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 22 and name HG2# ) 0.000 0.000 5.120 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 366 and name HD1# ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 362 and name HD1# ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 362 and name HD2# ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HE1 ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 17 and name HE1 ) (resid 19 and name HB2 ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 17 and name HE1 ) (resid 19 and name HB1 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 16 and name HE# ) (resid 30 and name HB2 ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 16 and name HE# ) (resid 19 and name HG# ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 16 and name HE# ) (resid 361 and name HB# ) 0.000 0.000 3.750 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 16 and name HE# ) (resid 31 and name HG ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 16 and name HE# ) (resid 31 and name HD1# ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 16 and name HE# ) (resid 31 and name HD2# ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 16 and name HD# ) (resid 30 and name HB2 ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 16 and name HD# ) (resid 27 and name HB# ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 16 and name HD# ) (resid 31 and name HD2# ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 16 and name HD# ) (resid 31 and name HG ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HZ ) (resid 35 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HZ ) (resid 31 and name HD2# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 13 and name HZ ) (resid 31 and name HD1# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 13 and name HD# ) (resid 34 and name HB2 ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HD# ) (resid 31 and name HB1 ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HD# ) (resid 31 and name HD2# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 13 and name HD# ) (resid 31 and name HD1# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 13 and name HD# ) (resid 31 and name HG ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HE# ) (resid 31 and name HB2 ) 0.000 0.000 4.410 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HE# ) (resid 31 and name HD2# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 17 and name HN ) (resid 17 and name HD2 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HD# ) (resid 14 and name HN ) 0.000 0.000 5.440 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HE# ) (resid 38 and name HE3 ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HD# ) (resid 318 and name HE# ) 0.000 0.000 5.380 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 361 and name HB# ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD2 ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 17 and name HD2 ) (resid 19 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 17 and name HD2 ) (resid 19 and name HB1 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HH2 ) (resid 52 and name HB2 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 358 and name HE# ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 17 and name HD2 ) (resid 19 and name HB2 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 66 and name HD1# ) (resid 318 and name HD# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 49 and name HE# ) (resid 346 and name HA ) 0.000 0.000 3.460 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 82 and name HB# ) (resid 325 and name HN ) 0.000 0.000 4.010 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 82 and name HB# ) (resid 325 and name HB# ) 0.000 0.000 3.510 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 27 and name HB# ) (resid 358 and name HE# ) 0.000 0.000 3.580 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 61 and name HB# ) (resid 318 and name HD# ) 0.000 0.000 4.130 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD2# ) (resid 353 and name HG ) 0.000 0.000 4.590 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG1# ) (resid 332 and name HB# ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD2# ) (resid 379 and name HG1 ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD2# ) (resid 378 and name HA ) 0.000 0.000 3.910 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD2# ) (resid 358 and name HE# ) 0.000 0.000 4.550 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD2# ) (resid 338 and name HE3 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD2# ) (resid 353 and name HD1# ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG2# ) (resid 313 and name HZ ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HB# ) (resid 332 and name HA ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HB# ) (resid 336 and name HN ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 78 and name HB1 ) (resid 328 and name HD1# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 78 and name HG2 ) (resid 328 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD1# ) (resid 353 and name HG ) 0.000 0.000 4.590 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD1# ) (resid 361 and name HB# ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD1# ) (resid 357 and name HG1 ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD1# ) (resid 358 and name HD# ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD2# ) (resid 361 and name HB# ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD2# ) (resid 357 and name HG1 ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 362 and name HG ) 0.000 0.000 4.950 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 362 and name HB1 ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 362 and name HB2 ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 362 and name HG ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 362 and name HA ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HB# ) (resid 361 and name HB# ) 0.000 0.000 4.080 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG1# ) (resid 332 and name HD2 ) 0.000 0.000 6.300 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 358 and name HZ ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 363 and name HD1 ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 82 and name HB# ) (resid 325 and name HE21 ) 0.000 0.000 4.400 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 24 and name HB2 ) (resid 385 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD1# ) (resid 358 and name HB2 ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD1# ) (resid 378 and name HA ) 0.000 0.000 3.910 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD1# ) (resid 379 and name HG1 ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD2# ) (resid 353 and name HD2# ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD1# ) (resid 353 and name HD2# ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD1# ) (resid 353 and name HD1# ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 61 and name HB# ) (resid 316 and name HB1 ) 0.000 0.000 4.840 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 61 and name HB# ) (resid 317 and name HA ) 0.000 0.000 3.730 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 24 and name HG2 ) (resid 382 and name HA ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 24 and name HG1 ) (resid 382 and name HA ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 24 and name HG1 ) (resid 385 and name HB ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 312 and name HA ) (resid 312 and name HD# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 319 and name HA ) (resid 319 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 322 and name HA ) (resid 322 and name HG2# ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 322 and name HA ) (resid 322 and name HB ) 0.000 0.000 2.560 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 328 and name HA ) (resid 328 and name HG ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 328 and name HA ) (resid 328 and name HD2# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 328 and name HB2 ) (resid 328 and name HD1# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 331 and name HA ) (resid 331 and name HD2# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 331 and name HB1 ) (resid 331 and name HD2# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 334 and name HA ) (resid 334 and name HD1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 334 and name HA ) (resid 334 and name HD2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 334 and name HB2 ) (resid 334 and name HD2# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 336 and name HA ) (resid 336 and name HD2 ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 343 and name HA ) (resid 343 and name HG1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 346 and name HA ) (resid 346 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 346 and name HA ) (resid 346 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 346 and name HB1 ) (resid 346 and name HD# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 347 and name HA ) (resid 347 and name HG2 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 348 and name HA ) (resid 348 and name HG# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 350 and name HB# ) (resid 350 and name HG ) 0.000 0.000 2.830 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 351 and name HA ) (resid 351 and name HG1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 351 and name HA ) (resid 351 and name HG2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 352 and name HA ) (resid 352 and name HG ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 352 and name HA ) (resid 352 and name HD1# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 352 and name HA ) (resid 352 and name HD2# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 353 and name HB1 ) (resid 353 and name HD1# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 354 and name HA ) (resid 354 and name HG2# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 356 and name HA ) (resid 356 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 359 and name HA ) (resid 359 and name HD1# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 359 and name HB2 ) (resid 359 and name HD1# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 359 and name HB2 ) (resid 359 and name HD2# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 365 and name HB# ) (resid 365 and name HG# ) 0.000 0.000 2.820 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 370 and name HA ) (resid 370 and name HG# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 371 and name HA ) (resid 371 and name HG# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 375 and name HA ) (resid 380 and name HB# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 375 and name HB1 ) (resid 380 and name HB# ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 380 and name HA ) (resid 380 and name HG1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 380 and name HA ) (resid 380 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 384 and name HB1 ) (resid 384 and name HD2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 384 and name HB1 ) (resid 384 and name HD1# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 385 and name HA ) (resid 385 and name HG2# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 388 and name HA ) (resid 388 and name HG ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 390 and name HA ) (resid 390 and name HG# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 390 and name HA ) (resid 390 and name HD# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 366 and name HB ) (resid 366 and name HD1# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 367 and name HA ) (resid 367 and name HG1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 343 and name HA ) (resid 343 and name HG2# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 354 and name HA ) (resid 354 and name HG1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 349 and name HA ) (resid 349 and name HG2 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 346 and name HA ) (resid 346 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 311 and name HA ) (resid 311 and name HD2# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 311 and name HA ) (resid 311 and name HG ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 311 and name HA ) (resid 311 and name HD1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 328 and name HB1 ) (resid 328 and name HD1# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 328 and name HA ) (resid 328 and name HD1# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 328 and name HB2 ) (resid 328 and name HD2# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 331 and name HA ) (resid 331 and name HD1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 350 and name HA ) (resid 350 and name HG ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 353 and name HA ) (resid 353 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 353 and name HA ) (resid 353 and name HD1# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 353 and name HA ) (resid 353 and name HD2# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 355 and name HB2 ) (resid 355 and name HD1# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 355 and name HA ) (resid 355 and name HD2# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 355 and name HA ) (resid 355 and name HD1# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 359 and name HA ) (resid 359 and name HD2# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 384 and name HA ) (resid 384 and name HD1# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 384 and name HA ) (resid 384 and name HG ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 384 and name HB2 ) (resid 384 and name HD2# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 362 and name HB1 ) (resid 362 and name HD2# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 362 and name HA ) (resid 362 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 362 and name HA ) (resid 362 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 388 and name HA ) (resid 388 and name HD1# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 388 and name HA ) (resid 388 and name HD2# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 310 and name HA ) (resid 310 and name HD1 ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HA ) (resid 310 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 312 and name HA ) (resid 312 and name HG# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 314 and name HA ) (resid 314 and name HD# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 336 and name HA ) (resid 341 and name HD1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 389 and name HA ) (resid 389 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 389 and name HA ) (resid 389 and name HG2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 340 and name HA ) (resid 340 and name HD# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 340 and name HB2 ) (resid 340 and name HD# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 374 and name HA ) (resid 374 and name HD1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 374 and name HA ) (resid 374 and name HD2 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 332 and name HA ) (resid 332 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 332 and name HA ) (resid 332 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 330 and name HA ) (resid 330 and name HG2 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 330 and name HA ) (resid 330 and name HG1 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 337 and name HA ) (resid 337 and name HG1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 337 and name HA ) (resid 337 and name HG2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 333 and name HA ) (resid 333 and name HG2 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 333 and name HA ) (resid 333 and name HG1 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 347 and name HA ) (resid 347 and name HG1 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 365 and name HA ) (resid 365 and name HG# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 379 and name HA ) (resid 379 and name HG2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 303 and name HB1 ) (resid 304 and name HD# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 383 and name HA ) (resid 386 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 24 and name HG1 ) (resid 386 and name HB1 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 383 and name HB# ) (resid 386 and name HB1 ) 0.000 0.000 5.030 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 383 and name HB# ) (resid 386 and name HB2 ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 383 and name HA ) (resid 386 and name HB2 ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 305 and name HA1 ) (resid 308 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 305 and name HA1 ) (resid 308 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 304 and name HB1 ) (resid 308 and name HB# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 303 and name HA ) (resid 304 and name HD# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 303 and name HA ) (resid 304 and name HG# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 304 and name HG# ) (resid 308 and name HB# ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 304 and name HG# ) (resid 309 and name HB# ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 303 and name HB2 ) (resid 304 and name HD# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 304 and name HD# ) (resid 305 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 306 and name HD1 ) (resid 307 and name HN ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 306 and name HD2 ) (resid 307 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 305 and name HN ) (resid 306 and name HD2 ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 306 and name HG1 ) (resid 307 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 306 and name HG2 ) (resid 307 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 309 and name HA ) (resid 312 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 309 and name HA ) (resid 312 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 309 and name HA ) (resid 312 and name HB# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 368 and name HA ) (resid 371 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 327 and name HB# ) (resid 328 and name HD2# ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 327 and name HB# ) (resid 328 and name HD1# ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 327 and name HB# ) (resid 331 and name HD2# ) 0.000 0.000 5.400 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 327 and name HB# ) (resid 331 and name HD1# ) 0.000 0.000 5.400 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 327 and name HB# ) (resid 331 and name HG ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 318 and name HB# ) (resid 327 and name HB# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 324 and name HA ) (resid 327 and name HB# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 319 and name HG# ) (resid 327 and name HB# ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD1# ) (resid 366 and name HG2# ) 0.000 0.000 3.760 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 366 and name HG2# ) (resid 366 and name HG11 ) 0.000 0.000 3.300 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 365 and name HG# ) (resid 366 and name HG2# ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 363 and name HD1 ) (resid 366 and name HG2# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 366 and name HA ) (resid 366 and name HG2# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD1# ) (resid 382 and name HB# ) 0.000 0.000 3.800 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 24 and name HG1 ) (resid 382 and name HB# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 379 and name HA ) (resid 382 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 24 and name HA ) (resid 382 and name HB# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 309 and name HB# ) (resid 312 and name HB# ) 0.000 0.000 4.380 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 309 and name HB# ) (resid 337 and name HB# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 306 and name HA ) (resid 309 and name HB# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 309 and name HB# ) (resid 338 and name HA ) 0.000 0.000 3.780 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 346 and name HA ) (resid 349 and name HE# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 341 and name HD1 ) (resid 349 and name HE# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 341 and name HA ) (resid 349 and name HE# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 345 and name HA ) (resid 349 and name HE# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 344 and name HB2 ) (resid 349 and name HE# ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 348 and name HN ) (resid 349 and name HE# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 344 and name HN ) (resid 349 and name HE# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 347 and name HN ) (resid 349 and name HE# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 346 and name HN ) (resid 349 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 309 and name HB# ) (resid 338 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 309 and name HB# ) (resid 312 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 309 and name HN ) (resid 309 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 358 and name HE# ) (resid 382 and name HB# ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 28 and name HN ) (resid 382 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 382 and name HN ) (resid 382 and name HB# ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 379 and name HN ) (resid 382 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 318 and name HE# ) (resid 327 and name HB# ) 0.000 0.000 3.380 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 318 and name HD# ) (resid 327 and name HB# ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 327 and name HB# ) (resid 328 and name HN ) 0.000 0.000 3.670 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 319 and name HN ) (resid 327 and name HB# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 362 and name HN ) (resid 366 and name HG2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 366 and name HN ) (resid 366 and name HG2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 366 and name HG2# ) (resid 370 and name HN ) 0.000 0.000 5.140 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 366 and name HG2# ) (resid 367 and name HN ) 0.000 0.000 4.560 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD2# ) (resid 381 and name HB# ) 0.000 0.000 5.150 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD1# ) (resid 381 and name HB# ) 0.000 0.000 5.150 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 370 and name HG# ) (resid 381 and name HB# ) 0.000 0.000 3.680 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 375 and name HG1 ) (resid 381 and name HB# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 375 and name HB2 ) (resid 381 and name HB# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 375 and name HG2 ) (resid 381 and name HB# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 375 and name HD1 ) (resid 381 and name HB# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 358 and name HD# ) (resid 381 and name HB# ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 376 and name HN ) (resid 381 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 383 and name HB# ) (resid 384 and name HN ) 0.000 0.000 3.450 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 383 and name HN ) (resid 383 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 329 and name HN ) (resid 329 and name HB# ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 321 and name HB# ) (resid 322 and name HN ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 319 and name HG# ) (resid 321 and name HB# ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 16 and name HB1 ) (resid 361 and name HB# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 360 and name HA1 ) (resid 361 and name HB# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 17 and name HA ) (resid 361 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 357 and name HE22 ) (resid 361 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 357 and name HE21 ) (resid 361 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 361 and name HB# ) (resid 362 and name HN ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 360 and name HN ) (resid 361 and name HB# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 359 and name HN ) (resid 361 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 358 and name HN ) (resid 361 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 343 and name HN ) (resid 343 and name HG2# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 343 and name HG2# ) (resid 344 and name HN ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 342 and name HN ) (resid 343 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD2# ) (resid 385 and name HG1# ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD2# ) (resid 367 and name HB2 ) 0.000 0.000 4.870 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD2# ) (resid 385 and name HG2# ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD1# ) (resid 385 and name HG2# ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 382 and name HA ) (resid 385 and name HG2# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 319 and name HB2 ) (resid 322 and name HG2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 322 and name HG2# ) (resid 327 and name HB# ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 322 and name HN ) (resid 322 and name HG2# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 322 and name HG2# ) (resid 328 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 319 and name HN ) (resid 322 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 339 and name HA ) (resid 339 and name HD2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 338 and name HE3 ) (resid 339 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 339 and name HN ) (resid 339 and name HD2# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 308 and name HN ) (resid 308 and name HB# ) 0.000 0.000 3.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 364 and name HB2 ) (resid 368 and name HB# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 308 and name HB# ) (resid 312 and name HD# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 310 and name HA ) (resid 313 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HA ) (resid 313 and name HB1 ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HD1 ) (resid 355 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HD1 ) (resid 338 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HD2 ) (resid 313 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 310 and name HB1 ) (resid 311 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HA ) (resid 338 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HA ) (resid 313 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 310 and name HA ) (resid 313 and name HN ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HA ) (resid 312 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HB2 ) (resid 311 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HG2 ) (resid 311 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HD# ) (resid 328 and name HA ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 357 and name HA ) (resid 357 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 357 and name HA ) (resid 361 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 357 and name HA ) (resid 360 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 311 and name HB2 ) (resid 312 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 325 and name HA ) (resid 328 and name HB1 ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 328 and name HB2 ) (resid 329 and name HN ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 388 and name HB1 ) (resid 389 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 388 and name HB2 ) (resid 389 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 352 and name HA ) (resid 355 and name HB2 ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HB1 ) (resid 356 and name HN ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HB1 ) (resid 339 and name HD2# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 339 and name HB1 ) (resid 349 and name HE# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 339 and name HB2 ) (resid 349 and name HE# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 336 and name HA ) (resid 339 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 336 and name HA ) (resid 339 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HB1 ) (resid 339 and name HD1# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 339 and name HD1# ) (resid 349 and name HE# ) 0.000 0.000 3.900 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 339 and name HA ) (resid 339 and name HD1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 339 and name HD1# ) (resid 349 and name HA ) 0.000 0.000 5.340 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HE3 ) (resid 339 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 338 and name HE3 ) (resid 339 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HZ2 ) (resid 339 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HN ) (resid 339 and name HG ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 311 and name HN ) (resid 311 and name HG ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 311 and name HN ) (resid 311 and name HD1# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 311 and name HD1# ) (resid 312 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 311 and name HN ) (resid 311 and name HD2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 311 and name HD2# ) (resid 312 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 311 and name HA ) (resid 314 and name HN ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 312 and name HN ) (resid 312 and name HG# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 312 and name HB# ) (resid 312 and name HD# ) 0.000 0.000 3.210 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 313 and name HB1 ) (resid 338 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HD# ) (resid 314 and name HD# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 314 and name HN ) (resid 314 and name HD# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 313 and name HD# ) (resid 314 and name HG# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 313 and name HE# ) (resid 314 and name HG# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 314 and name HB# ) (resid 315 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 57 and name HE22 ) (resid 314 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 57 and name HE21 ) (resid 314 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 314 and name HA ) (resid 316 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HD# ) (resid 314 and name HA ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 312 and name HA ) (resid 315 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 312 and name HA ) (resid 315 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 61 and name HB# ) (resid 316 and name HB2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 316 and name HB2 ) (resid 331 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 316 and name HB2 ) (resid 331 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 316 and name HB1 ) (resid 317 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 316 and name HA ) (resid 317 and name HN ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 365 and name HA ) (resid 367 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 317 and name HB1 ) (resid 317 and name HD2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 317 and name HB1 ) (resid 318 and name HN ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 318 and name HB# ) 0.000 0.000 4.690 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 63 and name HD2 ) (resid 318 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 316 and name HE# ) (resid 318 and name HB# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 318 and name HN ) (resid 318 and name HB# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 318 and name HA ) (resid 318 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 318 and name HA ) (resid 318 and name HD# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 316 and name HD# ) (resid 318 and name HA ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 316 and name HE# ) (resid 318 and name HA ) 0.000 0.000 4.790 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 319 and name HG# ) (resid 322 and name HG2# ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 319 and name HB1 ) (resid 322 and name HG2# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 317 and name HB2 ) (resid 319 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 318 and name HE# ) (resid 319 and name HG# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 318 and name HD# ) (resid 319 and name HG# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 319 and name HN ) (resid 319 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 319 and name HB2 ) (resid 322 and name HB ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 319 and name HG# ) (resid 322 and name HB ) 0.000 0.000 4.670 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 322 and name HA ) (resid 326 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 322 and name HA ) (resid 326 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 320 and name HA ) (resid 321 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 322 and name HB ) (resid 323 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 323 and name HA1 ) (resid 325 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 323 and name HA1 ) (resid 325 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 85 and name HG2# ) (resid 324 and name HB2 ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 85 and name HG1# ) (resid 324 and name HB2 ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 85 and name HG1# ) (resid 324 and name HB1 ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 85 and name HG2# ) (resid 324 and name HB1 ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 85 and name HG2# ) (resid 324 and name HD1 ) 0.000 0.000 4.750 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 85 and name HG2# ) (resid 324 and name HD2 ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 323 and name HN ) (resid 324 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HZ ) (resid 324 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 324 and name HG2 ) (resid 325 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 318 and name HE# ) (resid 324 and name HB2 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HZ ) (resid 324 and name HB2 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 324 and name HB2 ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HZ ) (resid 324 and name HB1 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 324 and name HG1 ) (resid 325 and name HN ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 324 and name HD1 ) (resid 325 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 318 and name HE# ) (resid 320 and name HA ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 318 and name HD# ) (resid 320 and name HA ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 320 and name HA ) (resid 323 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 320 and name HA ) (resid 322 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 320 and name HA ) (resid 320 and name HG# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 320 and name HB# ) (resid 320 and name HG# ) 0.000 0.000 2.810 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 318 and name HE# ) (resid 320 and name HG# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 318 and name HD# ) (resid 320 and name HG# ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 320 and name HN ) (resid 320 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 318 and name HE# ) (resid 320 and name HB# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 325 and name HA ) (resid 328 and name HD2# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 325 and name HA ) (resid 328 and name HD1# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 82 and name HB# ) (resid 325 and name HA ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 325 and name HA ) (resid 328 and name HB2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 325 and name HA ) (resid 325 and name HG1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 325 and name HA ) (resid 325 and name HG2 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 325 and name HB# ) (resid 326 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 325 and name HB# ) (resid 328 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 325 and name HA ) (resid 328 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 325 and name HA ) (resid 329 and name HN ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 325 and name HN ) (resid 325 and name HG1 ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 325 and name HG1 ) (resid 326 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 325 and name HG2 ) (resid 326 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HA ) (resid 329 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 326 and name HA ) (resid 326 and name HG1 ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HA ) (resid 326 and name HG2 ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 322 and name HG2# ) (resid 326 and name HG1 ) 0.000 0.000 4.520 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 322 and name HG2# ) (resid 326 and name HG2 ) 0.000 0.000 4.520 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 322 and name HG2# ) (resid 326 and name HB1 ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HG1 ) (resid 330 and name HE21 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HN ) (resid 326 and name HG1 ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HG2 ) (resid 330 and name HE21 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HG2 ) (resid 330 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HA ) (resid 330 and name HN ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HB2 ) (resid 327 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HB1 ) (resid 327 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 327 and name HA ) (resid 331 and name HN ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 328 and name HB1 ) (resid 328 and name HD2# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 78 and name HB1 ) (resid 328 and name HD2# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 79 and name HG1 ) (resid 328 and name HD2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HB1 ) (resid 328 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HB1 ) (resid 328 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 78 and name HB1 ) (resid 328 and name HG ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 78 and name HA ) (resid 328 and name HD2# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 325 and name HA ) (resid 328 and name HG ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 328 and name HA ) (resid 331 and name HN ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 325 and name HN ) (resid 328 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HD# ) (resid 328 and name HG ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 328 and name HG ) (resid 329 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HD# ) (resid 328 and name HD1# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 328 and name HD1# ) (resid 329 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HD# ) (resid 328 and name HD2# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 328 and name HD2# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 81 and name HN ) (resid 328 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 328 and name HN ) (resid 328 and name HD2# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 329 and name HA ) (resid 332 and name HN ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 329 and name HB# ) (resid 330 and name HG2 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 327 and name HA ) (resid 330 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 327 and name HA ) (resid 330 and name HB2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 330 and name HB2 ) (resid 331 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 330 and name HN ) (resid 330 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 327 and name HA ) (resid 330 and name HG1 ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 330 and name HG1 ) (resid 331 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 328 and name HA ) (resid 331 and name HB1 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 331 and name HB1 ) (resid 331 and name HD1# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HB2 ) (resid 331 and name HD2# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG1# ) (resid 331 and name HB1 ) 0.000 0.000 5.200 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 328 and name HA ) (resid 331 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 328 and name HA ) (resid 331 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 328 and name HA ) (resid 331 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HE# ) (resid 331 and name HB1 ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HE# ) (resid 331 and name HB2 ) 0.000 0.000 4.410 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HD# ) (resid 331 and name HA ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 328 and name HN ) (resid 331 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HE# ) (resid 331 and name HG ) 0.000 0.000 4.410 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 328 and name HN ) (resid 331 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 331 and name HN ) (resid 331 and name HG ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 316 and name HD# ) (resid 331 and name HD1# ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 313 and name HE# ) (resid 331 and name HD1# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HD# ) (resid 331 and name HD2# ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 316 and name HD# ) (resid 331 and name HD2# ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 313 and name HD# ) (resid 331 and name HD2# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 331 and name HN ) (resid 331 and name HD2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG1# ) (resid 332 and name HG# ) 0.000 0.000 4.180 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 329 and name HA ) (resid 332 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 329 and name HA ) (resid 332 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 329 and name HA ) (resid 332 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 332 and name HB# ) (resid 332 and name HD2 ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG2# ) (resid 332 and name HB# ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 332 and name HB# ) (resid 332 and name HD1 ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG1# ) (resid 332 and name HA ) 0.000 0.000 4.750 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 332 and name HD1 ) (resid 333 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 332 and name HD2 ) (resid 333 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 332 and name HN ) (resid 332 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 332 and name HB# ) (resid 332 and name HE ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 330 and name HA ) (resid 333 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 330 and name HA ) (resid 333 and name HG2 ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 333 and name HG2 ) (resid 334 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 333 and name HG2 ) (resid 334 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 332 and name HG# ) (resid 333 and name HB# ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 330 and name HB1 ) (resid 334 and name HD2# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 330 and name HB1 ) (resid 334 and name HD1# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 333 and name HN ) (resid 333 and name HG1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 333 and name HG2 ) (resid 337 and name HE22 ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 333 and name HN ) (resid 333 and name HG2 ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 333 and name HG2 ) (resid 337 and name HE21 ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 333 and name HG1 ) (resid 334 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 312 and name HD# ) (resid 334 and name HD2# ) 0.000 0.000 4.590 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 313 and name HA ) (resid 334 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 313 and name HA ) (resid 334 and name HD2# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 334 and name HB1 ) (resid 334 and name HD1# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 313 and name HB2 ) (resid 334 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 334 and name HB2 ) (resid 334 and name HD1# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 334 and name HB1 ) (resid 334 and name HD2# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 313 and name HB2 ) (resid 334 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 334 and name HN ) (resid 334 and name HD1# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 334 and name HD1# ) (resid 335 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 334 and name HA ) (resid 337 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HD# ) (resid 334 and name HB2 ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HE# ) (resid 334 and name HB2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 334 and name HB2 ) (resid 335 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HD# ) (resid 334 and name HB1 ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HE# ) (resid 334 and name HB1 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 334 and name HB1 ) (resid 335 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 334 and name HN ) (resid 334 and name HG ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 334 and name HG ) (resid 335 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 334 and name HD2# ) (resid 335 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HB1 ) (resid 335 and name HA ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 332 and name HA ) (resid 335 and name HB1 ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HD# ) (resid 335 and name HB1 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 335 and name HB1 ) (resid 336 and name HN ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 335 and name HN ) (resid 335 and name HB1 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 332 and name HA ) (resid 335 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HD# ) (resid 335 and name HB2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 335 and name HB2 ) (resid 336 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 335 and name HA ) (resid 338 and name HB1 ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG2# ) (resid 335 and name HB2 ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG1# ) (resid 335 and name HB1 ) 0.000 0.000 5.050 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 336 and name HA ) (resid 336 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 336 and name HB# ) (resid 336 and name HD2 ) 0.000 0.000 3.950 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 336 and name HB# ) (resid 336 and name HG1 ) 0.000 0.000 2.950 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 336 and name HB# ) (resid 336 and name HD1 ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 333 and name HA ) (resid 336 and name HD1 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 333 and name HA ) (resid 336 and name HD2 ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 333 and name HA ) (resid 336 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 336 and name HN ) (resid 336 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 336 and name HN ) (resid 336 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 336 and name HG2 ) (resid 340 and name HN ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 336 and name HD1 ) (resid 340 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 336 and name HD2 ) (resid 340 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 336 and name HN ) (resid 336 and name HG1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 336 and name HG1 ) (resid 340 and name HN ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 337 and name HG2 ) (resid 338 and name HN ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 337 and name HN ) (resid 337 and name HG2 ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 337 and name HG1 ) (resid 338 and name HN ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 337 and name HN ) (resid 337 and name HG1 ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 309 and name HB# ) (resid 338 and name HB1 ) 0.000 0.000 4.120 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 309 and name HB# ) (resid 338 and name HB2 ) 0.000 0.000 4.810 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 335 and name HA ) (resid 338 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HB1 ) (resid 339 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HN ) (resid 338 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HB2 ) (resid 339 and name HN ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 340 and name HA ) (resid 340 and name HG# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 336 and name HA ) (resid 340 and name HG# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 340 and name HB1 ) (resid 340 and name HD# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 340 and name HB2 ) (resid 344 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 341 and name HA ) (resid 344 and name HB2 ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HG ) (resid 341 and name HD1 ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 336 and name HG2 ) (resid 341 and name HD1 ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HB2 ) (resid 341 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 336 and name HG2 ) (resid 341 and name HD2 ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HG ) (resid 341 and name HD2 ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 336 and name HA ) (resid 341 and name HD2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 46 and name HB1 ) (resid 341 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 339 and name HN ) (resid 341 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 340 and name HN ) (resid 341 and name HD2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HN ) (resid 341 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 341 and name HA ) (resid 344 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 341 and name HG# ) (resid 342 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 365 and name HG# ) (resid 366 and name HD1# ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 363 and name HB2 ) (resid 366 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 366 and name HD1# ) (resid 385 and name HA ) 0.000 0.000 5.170 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 366 and name HA ) (resid 366 and name HD1# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 342 and name HN ) (resid 342 and name HG2 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 342 and name HN ) (resid 342 and name HB# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 342 and name HN ) (resid 342 and name HG1 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 342 and name HA ) (resid 342 and name HG1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 342 and name HA ) (resid 342 and name HG2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 342 and name HG1 ) (resid 343 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 342 and name HN ) (resid 343 and name HG1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 343 and name HN ) (resid 343 and name HB ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 344 and name HB1 ) (resid 349 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 344 and name HD1 ) (resid 352 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 344 and name HD1 ) (resid 352 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 344 and name HD2 ) (resid 352 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 340 and name HB2 ) (resid 344 and name HB2 ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 344 and name HB2 ) (resid 349 and name HG1 ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 344 and name HN ) (resid 344 and name HB2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 344 and name HB1 ) (resid 345 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 344 and name HN ) (resid 344 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 344 and name HN ) (resid 344 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 344 and name HD2 ) (resid 345 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 346 and name HB2 ) (resid 346 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 346 and name HB1 ) (resid 346 and name HE1 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 346 and name HB1 ) (resid 346 and name HE2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 346 and name HB2 ) (resid 346 and name HE2 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 41 and name HB# ) (resid 346 and name HE1 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 41 and name HB# ) (resid 346 and name HE2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 345 and name HA ) (resid 346 and name HE1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 345 and name HA ) (resid 346 and name HE2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 346 and name HB2 ) (resid 346 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 41 and name HB# ) (resid 346 and name HD# ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 346 and name HB1 ) (resid 347 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 346 and name HB2 ) (resid 347 and name HN ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 346 and name HN ) (resid 346 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 346 and name HD# ) (resid 347 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 346 and name HA ) (resid 349 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 346 and name HA ) (resid 350 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 347 and name HG2 ) (resid 348 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 347 and name HN ) (resid 347 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 347 and name HN ) (resid 347 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 347 and name HG1 ) (resid 348 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 347 and name HA ) (resid 350 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 347 and name HB1 ) (resid 348 and name HN ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 347 and name HB2 ) (resid 348 and name HN ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD1# ) (resid 350 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD2# ) (resid 350 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 349 and name HG1 ) (resid 349 and name HE# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 349 and name HG2 ) (resid 349 and name HE# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 344 and name HB2 ) (resid 349 and name HG2 ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HD1# ) (resid 349 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HD2# ) (resid 349 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HB1 ) (resid 349 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HB1 ) (resid 349 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HD1# ) (resid 349 and name HB1 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HD2# ) (resid 349 and name HB1 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HD1# ) (resid 349 and name HB2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HD2# ) (resid 349 and name HB2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HD2# ) (resid 349 and name HA ) 0.000 0.000 5.340 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 349 and name HA ) (resid 352 and name HD2# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 349 and name HB2 ) (resid 349 and name HE# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 349 and name HG2 ) (resid 350 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 348 and name HN ) (resid 349 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 349 and name HG1 ) (resid 350 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 349 and name HB1 ) (resid 350 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 349 and name HB2 ) (resid 350 and name HN ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 346 and name HA ) (resid 349 and name HB1 ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 346 and name HA ) (resid 349 and name HB2 ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 350 and name HB# ) (resid 353 and name HB1 ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 35 and name HB2 ) (resid 350 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 350 and name HB# ) (resid 351 and name HN ) 0.000 0.000 3.780 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 350 and name HN ) (resid 350 and name HB# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 350 and name HB# ) (resid 354 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 350 and name HA ) (resid 352 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 350 and name HA ) (resid 354 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 350 and name HN ) (resid 350 and name HG ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 351 and name HA ) (resid 354 and name HG1# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 352 and name HB2 ) (resid 352 and name HD1# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 352 and name HB2 ) (resid 352 and name HD2# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 344 and name HD2 ) (resid 352 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 349 and name HA ) (resid 352 and name HD1# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 352 and name HN ) (resid 352 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 352 and name HG ) (resid 353 and name HN ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 352 and name HN ) (resid 352 and name HD2# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 338 and name HZ2 ) (resid 352 and name HD2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 352 and name HD1# ) (resid 353 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 352 and name HB1 ) (resid 353 and name HN ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 352 and name HA ) (resid 356 and name HN ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HE3 ) (resid 353 and name HD2# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 38 and name HH2 ) (resid 353 and name HD2# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 353 and name HN ) (resid 353 and name HD2# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 353 and name HD2# ) (resid 354 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 38 and name HZ2 ) (resid 353 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 353 and name HN ) (resid 353 and name HD1# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 353 and name HD1# ) (resid 354 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HZ ) (resid 353 and name HG ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 353 and name HG ) (resid 354 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 352 and name HN ) (resid 353 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 353 and name HB2 ) (resid 354 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 352 and name HN ) (resid 353 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 353 and name HB1 ) (resid 354 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD1# ) (resid 353 and name HD2# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 353 and name HB1 ) (resid 353 and name HD2# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 350 and name HA ) (resid 353 and name HG ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 350 and name HA ) (resid 353 and name HB1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD2# ) (resid 353 and name HD2# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD2# ) (resid 354 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 32 and name HG# ) (resid 354 and name HG2# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 32 and name HB# ) (resid 354 and name HG2# ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 32 and name HD2 ) (resid 354 and name HG2# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 351 and name HA ) (resid 354 and name HG2# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 13 and name HZ ) (resid 354 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HE# ) (resid 354 and name HA ) 0.000 0.000 4.540 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 354 and name HA ) (resid 357 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 354 and name HA ) (resid 358 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 354 and name HN ) (resid 354 and name HG2# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 354 and name HG2# ) (resid 355 and name HN ) 0.000 0.000 4.930 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HD# ) (resid 354 and name HG2# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 354 and name HG1# ) (resid 355 and name HN ) 0.000 0.000 4.930 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 354 and name HN ) (resid 354 and name HG1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 355 and name HB2 ) (resid 355 and name HD2# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 355 and name HN ) (resid 355 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HA ) (resid 358 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 355 and name HN ) (resid 355 and name HD1# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 355 and name HN ) (resid 355 and name HD2# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 353 and name HA ) (resid 356 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 38 and name HH2 ) (resid 356 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 356 and name HB# ) (resid 357 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD1# ) (resid 357 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD2# ) (resid 357 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD2# ) (resid 358 and name HA ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 358 and name HA ) (resid 361 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD1# ) (resid 358 and name HB2 ) 0.000 0.000 4.930 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD2# ) (resid 358 and name HB2 ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD2# ) (resid 358 and name HB1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 358 and name HA ) (resid 358 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 358 and name HA ) (resid 361 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 358 and name HB2 ) (resid 359 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 358 and name HB1 ) (resid 359 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HB1 ) (resid 359 and name HD2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 359 and name HB1 ) (resid 359 and name HD1# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 359 and name HD2# ) (resid 367 and name HG1 ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HD1# ) (resid 367 and name HG1 ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HD1# ) (resid 375 and name HD2 ) 0.000 0.000 4.840 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HD2# ) (resid 375 and name HD2 ) 0.000 0.000 4.840 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 356 and name HA ) (resid 359 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HB1 ) (resid 360 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HN ) (resid 359 and name HG ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HD2# ) (resid 360 and name HN ) 0.000 0.000 5.030 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HD2# ) (resid 381 and name HN ) 0.000 0.000 5.480 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HN ) (resid 359 and name HD2# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 359 and name HD2# ) (resid 371 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HN ) (resid 359 and name HD1# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 359 and name HD1# ) (resid 371 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 360 and name HA1 ) (resid 367 and name HE22 ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 360 and name HA1 ) (resid 367 and name HE22 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 361 and name HB# ) (resid 362 and name HG ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HB1 ) (resid 362 and name HD1# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD1# ) (resid 385 and name HG1# ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD1# ) (resid 367 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD1# ) (resid 363 and name HD1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD2# ) (resid 363 and name HD1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HA ) (resid 362 and name HG ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD1# ) (resid 367 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HB1 ) (resid 367 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HB1 ) (resid 363 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HB1 ) (resid 367 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HB1 ) (resid 363 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HB2 ) (resid 363 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HB2 ) (resid 367 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HB2 ) (resid 363 and name HD2 ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HB# ) (resid 362 and name HA ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HA ) (resid 363 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HA ) (resid 367 and name HB2 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HN ) (resid 362 and name HD2# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 361 and name HN ) (resid 362 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 361 and name HN ) (resid 362 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD1# ) (resid 367 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HN ) (resid 362 and name HG ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HN ) (resid 362 and name HB2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HA ) (resid 367 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 363 and name HD2 ) (resid 366 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 363 and name HD1 ) (resid 366 and name HB ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HB# ) (resid 363 and name HD1 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 363 and name HG2 ) (resid 366 and name HD1# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 363 and name HG2 ) (resid 366 and name HG11 ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 363 and name HB2 ) (resid 366 and name HB ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 363 and name HB2 ) (resid 366 and name HG12 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 363 and name HG1 ) (resid 366 and name HD1# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD2# ) (resid 363 and name HD2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD1# ) (resid 363 and name HD2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 363 and name HG1 ) (resid 366 and name HN ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 363 and name HG2 ) (resid 366 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 363 and name HD1 ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HN ) (resid 363 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 363 and name HD2 ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HN ) (resid 363 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 363 and name HD2 ) (resid 367 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 363 and name HG2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 364 and name HA ) (resid 366 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 364 and name HA ) (resid 368 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 364 and name HA ) (resid 367 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 364 and name HD2 ) (resid 365 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 364 and name HD1 ) (resid 365 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 363 and name HA ) (resid 364 and name HD2 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 363 and name HA ) (resid 364 and name HD1 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 364 and name HA ) (resid 368 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 365 and name HN ) (resid 365 and name HG# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 365 and name HB# ) (resid 366 and name HN ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 366 and name HA ) (resid 369 and name HB2 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 365 and name HG# ) (resid 366 and name HB ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 366 and name HB ) (resid 367 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 366 and name HA ) (resid 369 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD1# ) (resid 366 and name HB ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD2# ) (resid 366 and name HB ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD2# ) (resid 366 and name HG2# ) 0.000 0.000 3.760 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD2# ) (resid 366 and name HG12 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 366 and name HD1# ) (resid 389 and name HA ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 366 and name HD1# ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 366 and name HN ) (resid 366 and name HD1# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 366 and name HD1# ) (resid 367 and name HN ) 0.000 0.000 5.210 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 366 and name HN ) (resid 366 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 366 and name HG12 ) (resid 367 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 366 and name HN ) (resid 366 and name HG11 ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 366 and name HG11 ) (resid 367 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 366 and name HB ) (resid 367 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 366 and name HA ) (resid 368 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 366 and name HG2# ) (resid 367 and name HA ) 0.000 0.000 3.900 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD2# ) (resid 367 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD2# ) (resid 367 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD1# ) (resid 367 and name HB2 ) 0.000 0.000 4.870 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HB1 ) (resid 367 and name HB2 ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HN ) (resid 367 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 367 and name HA ) (resid 369 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 367 and name HN ) (resid 367 and name HB1 ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 367 and name HB2 ) (resid 368 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 369 and name HA ) (resid 369 and name HG1 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 369 and name HA ) (resid 369 and name HG2 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 366 and name HA ) (resid 369 and name HG2 ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 366 and name HA ) (resid 369 and name HG1 ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 369 and name HA ) (resid 369 and name HD# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 369 and name HN ) (resid 369 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 369 and name HN ) (resid 369 and name HG1 ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 369 and name HB1 ) (resid 370 and name HN ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 369 and name HB2 ) (resid 370 and name HN ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 369 and name HA ) (resid 370 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 369 and name HN ) (resid 370 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 370 and name HN ) (resid 370 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 358 and name HD# ) (resid 370 and name HG# ) 0.000 0.000 5.490 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 370 and name HG# ) (resid 371 and name HN ) 0.000 0.000 3.900 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 369 and name HN ) (resid 370 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 370 and name HG# ) (resid 373 and name HN ) 0.000 0.000 4.700 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 370 and name HA ) (resid 384 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 370 and name HA ) (resid 373 and name HG# ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD1# ) (resid 370 and name HG# ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD2# ) (resid 370 and name HG# ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 367 and name HG1 ) (resid 370 and name HG# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 367 and name HA ) (resid 370 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 367 and name HA ) (resid 370 and name HB ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 370 and name HG# ) (resid 371 and name HB# ) 0.000 0.000 3.990 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 371 and name HN ) (resid 371 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 371 and name HN ) (resid 371 and name HG# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 370 and name HG# ) (resid 372 and name HA# ) 0.000 0.000 5.500 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 373 and name HB# ) (resid 375 and name HD2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 373 and name HG# ) (resid 384 and name HD1# ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 373 and name HN ) (resid 373 and name HB# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 371 and name HA ) (resid 374 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 374 and name HA ) (resid 374 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 374 and name HN ) (resid 374 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 375 and name HD2 ) (resid 384 and name HD1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 375 and name HD2 ) (resid 381 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 375 and name HG1 ) (resid 384 and name HD2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 375 and name HB2 ) (resid 384 and name HD2# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 375 and name HB1 ) (resid 384 and name HD2# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 375 and name HG1 ) (resid 381 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 375 and name HB1 ) (resid 377 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 375 and name HB1 ) (resid 381 and name HN ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 373 and name HN ) (resid 375 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 373 and name HN ) (resid 375 and name HD2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 374 and name HN ) (resid 375 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 375 and name HA ) (resid 376 and name HA1 ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 377 and name HB1 ) (resid 378 and name HD1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 377 and name HB2 ) (resid 378 and name HD1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 377 and name HB1 ) (resid 378 and name HD2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 375 and name HB2 ) (resid 377 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 375 and name HB2 ) (resid 377 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HB1 ) (resid 378 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 378 and name HA ) (resid 381 and name HB# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD1# ) (resid 378 and name HG2 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD2# ) (resid 378 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD1# ) (resid 378 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD2# ) (resid 378 and name HB1 ) 0.000 0.000 4.160 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HB2 ) (resid 378 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HB1 ) (resid 378 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 377 and name HB2 ) (resid 378 and name HD2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 377 and name HA ) (resid 378 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 377 and name HA ) (resid 378 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HB2 ) (resid 378 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 354 and name HG1# ) (resid 378 and name HG2 ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HB2 ) (resid 378 and name HG2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HB2 ) (resid 378 and name HG1 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 354 and name HG2# ) (resid 378 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 354 and name HG1# ) (resid 378 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD1# ) (resid 378 and name HB1 ) 0.000 0.000 4.160 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD1# ) (resid 378 and name HB2 ) 0.000 0.000 3.970 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 378 and name HA ) (resid 380 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 378 and name HA ) (resid 381 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 378 and name HA ) (resid 382 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 378 and name HG1 ) (resid 379 and name HN ) 0.000 0.000 5.490 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HN ) (resid 378 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 378 and name HD2 ) (resid 379 and name HN ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 378 and name HD1 ) (resid 379 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 379 and name HG1 ) (resid 380 and name HN ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 379 and name HN ) (resid 379 and name HG1 ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 379 and name HG2 ) (resid 380 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 379 and name HN ) (resid 379 and name HG2 ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 379 and name HB1 ) (resid 380 and name HN ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 379 and name HB2 ) (resid 380 and name HN ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 379 and name HN ) (resid 379 and name HB2 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD2# ) (resid 379 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD1# ) (resid 379 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD1# ) (resid 379 and name HA ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 379 and name HG1 ) (resid 382 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 379 and name HG2 ) (resid 382 and name HB# ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 28 and name HG ) (resid 379 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 380 and name HN ) (resid 380 and name HB# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 376 and name HN ) (resid 380 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 375 and name HA ) (resid 380 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 377 and name HN ) (resid 380 and name HG1 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 380 and name HN ) (resid 380 and name HG1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 376 and name HN ) (resid 380 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 375 and name HA ) (resid 380 and name HG2 ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 380 and name HB# ) (resid 384 and name HD2# ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 380 and name HA ) (resid 384 and name HD2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 382 and name HA ) (resid 385 and name HG1# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD1# ) (resid 382 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD2# ) (resid 382 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 375 and name HG1 ) (resid 381 and name HA ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 358 and name HE# ) (resid 382 and name HA ) 0.000 0.000 4.910 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 384 and name HB1 ) (resid 385 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 384 and name HB2 ) (resid 385 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 373 and name HE22 ) (resid 384 and name HD2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 373 and name HE21 ) (resid 384 and name HD2# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 373 and name HE22 ) (resid 384 and name HD1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 373 and name HN ) (resid 384 and name HD1# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 384 and name HN ) (resid 384 and name HD1# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 384 and name HB2 ) (resid 384 and name HD1# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 373 and name HB# ) (resid 384 and name HD2# ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 373 and name HG# ) (resid 384 and name HD2# ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 373 and name HB# ) (resid 384 and name HD1# ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 381 and name HA ) (resid 384 and name HD2# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 370 and name HA ) (resid 384 and name HD2# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 375 and name HD1 ) (resid 384 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 375 and name HD1 ) (resid 384 and name HD1# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 370 and name HA ) (resid 384 and name HD1# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 381 and name HA ) (resid 384 and name HD1# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD1# ) (resid 385 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD2# ) (resid 385 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HG ) (resid 385 and name HG1# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 385 and name HA ) (resid 385 and name HG1# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 358 and name HZ ) (resid 385 and name HB ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 385 and name HN ) (resid 385 and name HB ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 385 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 358 and name HE# ) (resid 385 and name HG2# ) 0.000 0.000 5.240 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 385 and name HG2# ) (resid 388 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 385 and name HN ) (resid 385 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 388 and name HN ) (resid 388 and name HB2 ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 388 and name HN ) (resid 388 and name HD2# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 388 and name HN ) (resid 388 and name HD1# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 385 and name HA ) (resid 388 and name HG ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 369 and name HD# ) (resid 388 and name HD1# ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 369 and name HD# ) (resid 388 and name HD2# ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 389 and name HB# ) (resid 389 and name HD# ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 366 and name HD1# ) (resid 389 and name HD# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 386 and name HA ) (resid 389 and name HD# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 20 and name HG# ) (resid 389 and name HD# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 386 and name HA ) (resid 389 and name HB# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 386 and name HA ) (resid 389 and name HG1 ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 389 and name HA ) (resid 389 and name HG1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 386 and name HA ) (resid 389 and name HG2 ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 389 and name HD# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 386 and name HN ) (resid 389 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 389 and name HN ) (resid 389 and name HG1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 389 and name HN ) (resid 389 and name HG2 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 390 and name HB1 ) (resid 390 and name HD# ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 391 and name HA ) (resid 392 and name HD1 ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 391 and name HA ) (resid 392 and name HD2 ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HB2 ) (resid 367 and name HG2 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 367 and name HG2 ) (resid 370 and name HG# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 364 and name HA ) (resid 367 and name HG2 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 368 and name HA ) (resid 371 and name HG# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 362 and name HB2 ) (resid 367 and name HG1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 367 and name HB2 ) (resid 367 and name HG1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 367 and name HG2 ) (resid 368 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 367 and name HN ) (resid 367 and name HG2 ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 367 and name HN ) (resid 367 and name HG1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HD# ) (resid 354 and name HG1# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 13 and name HE# ) (resid 354 and name HG1# ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 335 and name HA ) (resid 338 and name HE3 ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 367 and name HG1 ) (resid 368 and name HN ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 306 and name HB2 ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 307 and name HA ) (resid 310 and name HB1 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 307 and name HN ) (resid 307 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 367 and name HN ) (resid 368 and name HB# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 310 and name HB2 ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HA ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HB1 ) (resid 338 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HB1 ) (resid 338 and name HZ2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HN ) (resid 310 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 328 and name HA ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HD2# ) (resid 356 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HB2 ) (resid 314 and name HN ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HE# ) (resid 314 and name HD# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 63 and name HD1 ) (resid 318 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 317 and name HE1 ) (resid 319 and name HG# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 380 and name HG1 ) (resid 381 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 333 and name HA ) (resid 336 and name HN ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 322 and name HG2# ) (resid 326 and name HB2 ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HG1 ) (resid 327 and name HN ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HG2 ) (resid 327 and name HN ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HG1 ) (resid 330 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 327 and name HA ) (resid 330 and name HB1 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 328 and name HA ) (resid 331 and name HB2 ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 330 and name HA ) (resid 333 and name HN ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 330 and name HB1 ) (resid 331 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 331 and name HA ) (resid 334 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG2# ) (resid 331 and name HB1 ) 0.000 0.000 5.200 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG2# ) (resid 332 and name HA ) 0.000 0.000 4.750 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG1# ) (resid 335 and name HB2 ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HA ) (resid 334 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HA ) (resid 334 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 381 and name HA ) (resid 384 and name HB2 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 331 and name HA ) (resid 334 and name HB1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 381 and name HA ) (resid 384 and name HB1 ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 331 and name HA ) (resid 334 and name HB2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 312 and name HD# ) (resid 334 and name HD1# ) 0.000 0.000 4.590 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 339 and name HG ) (resid 349 and name HE# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 339 and name HD2# ) (resid 349 and name HE# ) 0.000 0.000 3.900 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 363 and name HD1 ) (resid 366 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 363 and name HB2 ) (resid 366 and name HG11 ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 351 and name HA ) (resid 354 and name HB ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 336 and name HB# ) (resid 337 and name HN ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 336 and name HN ) (resid 336 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 333 and name HA ) (resid 336 and name HB# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 355 and name HA ) (resid 358 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HA ) (resid 358 and name HB1 ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 337 and name HB# ) (resid 338 and name HN ) 0.000 0.000 4.160 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HD1 ) (resid 339 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HH2 ) (resid 339 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 347 and name HA ) (resid 350 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 348 and name HA ) (resid 351 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 349 and name HA ) (resid 349 and name HE# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 352 and name HA ) (resid 355 and name HB1 ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 349 and name HA ) (resid 352 and name HB1 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 349 and name HA ) (resid 352 and name HB2 ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HE1 ) (resid 352 and name HD2# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 338 and name HE1 ) (resid 352 and name HD1# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD1# ) (resid 354 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 354 and name HA ) (resid 357 and name HB1 ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 354 and name HA ) (resid 357 and name HB2 ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HD1# ) (resid 356 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 356 and name HA ) (resid 359 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 356 and name HN ) (resid 356 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD1# ) (resid 357 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD2# ) (resid 357 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 357 and name HG2 ) (resid 358 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 16 and name HE# ) (resid 358 and name HA ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 356 and name HA ) (resid 359 and name HB1 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HG ) (resid 360 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 358 and name HD# ) (resid 359 and name HG ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 363 and name HG2 ) 0.000 0.000 5.440 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 363 and name HD2 ) (resid 366 and name HB ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 363 and name HD1 ) (resid 366 and name HD1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 363 and name HD2 ) (resid 366 and name HG2# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 363 and name HD2 ) (resid 366 and name HD1# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 364 and name HG2 ) (resid 365 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 364 and name HG1 ) (resid 365 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 366 and name HA ) (resid 369 and name HB1 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD1# ) (resid 366 and name HG12 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 365 and name HG# ) (resid 366 and name HG12 ) 0.000 0.000 5.250 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 365 and name HG# ) (resid 366 and name HG11 ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 363 and name HD1 ) (resid 366 and name HG11 ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 364 and name HA ) (resid 367 and name HB2 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 364 and name HA ) (resid 367 and name HB1 ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 369 and name HN ) (resid 369 and name HG2 ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 369 and name HG2 ) (resid 370 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 369 and name HG1 ) (resid 370 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 370 and name HA ) (resid 373 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 368 and name HA ) (resid 371 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 373 and name HA ) (resid 373 and name HG# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 348 and name HB# ) (resid 349 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 348 and name HN ) (resid 348 and name HB# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 345 and name HN ) (resid 348 and name HB# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 366 and name HG2# ) (resid 385 and name HA ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 367 and name HG2 ) (resid 369 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 370 and name HG# ) (resid 374 and name HG# ) 0.000 0.000 4.510 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG2# ) (resid 332 and name HD1 ) 0.000 0.000 6.300 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 371 and name HA ) (resid 374 and name HD2 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 371 and name HA ) (resid 374 and name HD1 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 370 and name HG# ) (resid 374 and name HD1 ) 0.000 0.000 4.310 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 370 and name HG# ) (resid 374 and name HD2 ) 0.000 0.000 4.310 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 354 and name HG2# ) (resid 378 and name HG2 ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 380 and name HG2 ) (resid 384 and name HD2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 382 and name HA ) (resid 385 and name HN ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 383 and name HA ) (resid 386 and name HN ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 384 and name HG ) (resid 385 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 384 and name HD1# ) (resid 385 and name HN ) 0.000 0.000 4.750 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 384 and name HD2# ) (resid 385 and name HN ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 384 and name HA ) (resid 384 and name HD2# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 358 and name HE# ) (resid 385 and name HB ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HG ) (resid 385 and name HG2# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 78 and name HB2 ) (resid 328 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 390 and name HB2 ) (resid 390 and name HD# ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 380 and name HA ) (resid 383 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 357 and name HB2 ) (resid 358 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 357 and name HB1 ) (resid 358 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 365 and name HA ) (resid 368 and name HB# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 309 and name HN ) (resid 310 and name HN ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HN ) (resid 311 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 311 and name HN ) (resid 312 and name HN ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 307 and name HA ) (resid 310 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 307 and name HA ) (resid 311 and name HN ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HN ) (resid 313 and name HD# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 313 and name HN ) (resid 314 and name HN ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HD# ) (resid 314 and name HN ) 0.000 0.000 5.440 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 314 and name HN ) (resid 315 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 315 and name HN ) (resid 316 and name HN ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 316 and name HN ) (resid 317 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 316 and name HD# ) (resid 317 and name HN ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 318 and name HD# ) (resid 319 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 321 and name HN ) (resid 322 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 320 and name HN ) (resid 323 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 325 and name HN ) (resid 328 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 325 and name HN ) (resid 327 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 325 and name HN ) (resid 325 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 325 and name HN ) (resid 325 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HN ) (resid 328 and name HN ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HN ) (resid 327 and name HN ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 328 and name HN ) (resid 329 and name HN ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 327 and name HN ) (resid 328 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 329 and name HN ) (resid 330 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 327 and name HA ) (resid 330 and name HE21 ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HD# ) (resid 328 and name HN ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 328 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 330 and name HN ) (resid 330 and name HE21 ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 337 and name HN ) (resid 338 and name HN ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 335 and name HN ) (resid 336 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 333 and name HN ) (resid 336 and name HN ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HE# ) (resid 335 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 330 and name HN ) (resid 331 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 332 and name HN ) (resid 333 and name HN ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 329 and name HA ) (resid 333 and name HN ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 333 and name HA ) (resid 337 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 336 and name HN ) (resid 337 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 365 and name HN ) (resid 366 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HN ) (resid 339 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HN ) (resid 338 and name HB1 ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HN ) (resid 338 and name HB2 ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 368 and name HN ) (resid 369 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD1# ) (resid 366 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 366 and name HN ) (resid 366 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 368 and name HB# ) (resid 369 and name HN ) 0.000 0.000 3.580 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 365 and name HG# ) (resid 366 and name HN ) 0.000 0.000 4.250 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 363 and name HD2 ) (resid 366 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 363 and name HB2 ) (resid 366 and name HN ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 335 and name HA ) (resid 338 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HD1 ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HG1 ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 333 and name HG1 ) (resid 337 and name HE22 ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 333 and name HG1 ) (resid 337 and name HE21 ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 337 and name HN ) (resid 337 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 337 and name HB# ) (resid 337 and name HE21 ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 337 and name HB# ) (resid 337 and name HE22 ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD2# ) (resid 366 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 337 and name HN ) (resid 340 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 339 and name HN ) (resid 340 and name HN ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HN ) (resid 340 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 343 and name HN ) (resid 344 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 341 and name HD2 ) (resid 344 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 340 and name HN ) (resid 342 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 342 and name HN ) (resid 344 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 342 and name HN ) (resid 343 and name HN ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 341 and name HD2 ) (resid 342 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 341 and name HD1 ) (resid 342 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 336 and name HA ) (resid 340 and name HN ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HD1 ) (resid 339 and name HN ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 336 and name HA ) (resid 339 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 345 and name HN ) (resid 349 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 344 and name HN ) (resid 345 and name HN ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 345 and name HN ) (resid 348 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 345 and name HN ) (resid 346 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 346 and name HN ) (resid 347 and name HN ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 347 and name HN ) (resid 348 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 347 and name HN ) (resid 349 and name HN ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 347 and name HN ) (resid 350 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 345 and name HB2 ) (resid 347 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 345 and name HB1 ) (resid 347 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 348 and name HN ) (resid 349 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 349 and name HN ) (resid 350 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 350 and name HN ) (resid 351 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 349 and name HN ) (resid 351 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 351 and name HN ) (resid 353 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 351 and name HN ) (resid 352 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 352 and name HN ) (resid 354 and name HN ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 352 and name HN ) (resid 353 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 353 and name HN ) (resid 354 and name HN ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 354 and name HN ) (resid 355 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 351 and name HN ) (resid 354 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HZ ) (resid 354 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 351 and name HA ) (resid 354 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 348 and name HA ) (resid 352 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 349 and name HA ) (resid 352 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 330 and name HN ) (resid 330 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HA ) (resid 329 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 330 and name HA ) (resid 330 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 330 and name HA ) (resid 330 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 312 and name HN ) (resid 313 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 323 and name HN ) (resid 326 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 318 and name HE# ) (resid 323 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HZ2 ) (resid 356 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 356 and name HN ) (resid 357 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HN ) (resid 356 and name HN ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 354 and name HN ) (resid 356 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 356 and name HN ) (resid 358 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 353 and name HA ) (resid 356 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 356 and name HN ) (resid 378 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 357 and name HN ) (resid 358 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 357 and name HA ) (resid 357 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 358 and name HN ) (resid 359 and name HN ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HN ) (resid 360 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 360 and name HN ) (resid 361 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 358 and name HN ) (resid 358 and name HD# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 358 and name HN ) (resid 361 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 358 and name HN ) (resid 358 and name HB1 ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HN ) (resid 361 and name HN ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 358 and name HD# ) (resid 359 and name HN ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 357 and name HE22 ) (resid 361 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 357 and name HE21 ) (resid 361 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 361 and name HN ) (resid 362 and name HN ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 366 and name HN ) (resid 367 and name HN ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 360 and name HA1 ) (resid 367 and name HE21 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HA ) (resid 362 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 365 and name HN ) (resid 367 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 367 and name HN ) (resid 368 and name HN ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 352 and name HA ) (resid 355 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HN ) (resid 378 and name HD1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HN ) (resid 358 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 367 and name HA ) (resid 367 and name HE21 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 364 and name HA ) (resid 367 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 367 and name HA ) (resid 367 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 364 and name HA ) (resid 367 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 367 and name HN ) (resid 367 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 365 and name HA ) (resid 368 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 370 and name HA ) (resid 373 and name HE22 ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 370 and name HA ) (resid 373 and name HE21 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 373 and name HN ) (resid 374 and name HN ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 372 and name HN ) (resid 373 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 371 and name HN ) (resid 372 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 368 and name HA ) (resid 371 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 371 and name HA ) (resid 374 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 374 and name HN ) (resid 375 and name HD1 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 373 and name HA ) (resid 373 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 373 and name HA ) (resid 373 and name HE21 ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 368 and name HA ) (resid 371 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 367 and name HA ) (resid 371 and name HN ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 371 and name HA ) (resid 371 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 371 and name HA ) (resid 371 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HA ) (resid 371 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 368 and name HA ) (resid 372 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 370 and name HA ) (resid 373 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 384 and name HN ) (resid 385 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 382 and name HN ) (resid 383 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 380 and name HN ) (resid 381 and name HN ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 379 and name HN ) (resid 380 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 376 and name HN ) (resid 377 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 376 and name HN ) (resid 381 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 377 and name HN ) (resid 380 and name HN ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 379 and name HN ) (resid 382 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 377 and name HA ) (resid 379 and name HN ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 375 and name HA ) (resid 377 and name HN ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 376 and name HN ) (resid 377 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 379 and name HN ) (resid 381 and name HN ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 381 and name HN ) (resid 382 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 377 and name HN ) (resid 381 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 377 and name HA ) (resid 380 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 383 and name HN ) (resid 384 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 379 and name HA ) (resid 383 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 380 and name HA ) (resid 383 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 358 and name HE# ) (resid 385 and name HN ) 0.000 0.000 5.280 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 381 and name HA ) (resid 385 and name HN ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 381 and name HA ) (resid 384 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 390 and name HN ) (resid 391 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 389 and name HN ) (resid 390 and name HN ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 387 and name HN ) (resid 388 and name HN ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 388 and name HN ) (resid 389 and name HN ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 386 and name HN ) (resid 388 and name HN ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 386 and name HN ) (resid 387 and name HN ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 385 and name HN ) (resid 386 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 386 and name HA ) (resid 389 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 389 and name HN ) (resid 389 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 385 and name HA ) (resid 388 and name HN ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 384 and name HA ) (resid 387 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 385 and name HA ) (resid 387 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 382 and name HA ) (resid 386 and name HN ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 358 and name HZ ) (resid 385 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 358 and name HZ ) (resid 386 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 370 and name HN ) (resid 371 and name HN ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 305 and name HN ) (resid 306 and name HD1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 303 and name HB2 ) (resid 305 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 303 and name HB1 ) (resid 305 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 305 and name HN ) (resid 308 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 310 and name HN ) (resid 338 and name HD1 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HE ) (resid 338 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 307 and name HA ) (resid 310 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 312 and name HN ) (resid 312 and name HD# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 312 and name HN ) (resid 312 and name HB# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 311 and name HG ) (resid 312 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 311 and name HB1 ) (resid 312 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 311 and name HA ) (resid 313 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 312 and name HB# ) (resid 313 and name HN ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 309 and name HB# ) (resid 313 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 308 and name HA ) (resid 311 and name HN ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 311 and name HN ) (resid 311 and name HB2 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 311 and name HN ) (resid 311 and name HB1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HG1 ) (resid 311 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 309 and name HN ) (resid 338 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 309 and name HN ) (resid 312 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 308 and name HB# ) (resid 309 and name HN ) 0.000 0.000 3.720 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 307 and name HB2 ) (resid 308 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HN ) (resid 310 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HN ) (resid 310 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 309 and name HB# ) (resid 310 and name HN ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 370 and name HN ) (resid 370 and name HG# ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 307 and name HN ) (resid 307 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 307 and name HN ) (resid 307 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 307 and name HN ) (resid 307 and name HB1 ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 367 and name HA ) (resid 370 and name HN ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 306 and name HA ) (resid 309 and name HN ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HB1 ) (resid 314 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HA ) (resid 314 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 314 and name HN ) (resid 314 and name HG# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 339 and name HN ) (resid 339 and name HD1# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 312 and name HA ) (resid 315 and name HN ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 311 and name HA ) (resid 315 and name HN ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 315 and name HN ) (resid 315 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 314 and name HG# ) (resid 315 and name HN ) 0.000 0.000 4.820 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HN ) (resid 359 and name HB2 ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 312 and name HA ) (resid 316 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 316 and name HN ) (resid 316 and name HB1 ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 315 and name HB1 ) (resid 316 and name HN ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 315 and name HB2 ) (resid 316 and name HN ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 316 and name HN ) (resid 316 and name HB2 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 316 and name HB2 ) (resid 317 and name HN ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 61 and name HB# ) (resid 317 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 317 and name HB2 ) (resid 318 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 61 and name HB# ) (resid 318 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 316 and name HE# ) (resid 319 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 318 and name HB# ) (resid 319 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 319 and name HN ) (resid 319 and name HG# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 319 and name HN ) (resid 319 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 386 and name HN ) (resid 386 and name HB2 ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 385 and name HB ) (resid 386 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 385 and name HG2# ) (resid 386 and name HN ) 0.000 0.000 4.590 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 385 and name HG1# ) (resid 386 and name HN ) 0.000 0.000 4.590 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 320 and name HB# ) (resid 321 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 320 and name HG# ) (resid 321 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 321 and name HN ) (resid 321 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 319 and name HG# ) (resid 322 and name HN ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 319 and name HB2 ) (resid 322 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 319 and name HB1 ) (resid 322 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 319 and name HB2 ) (resid 323 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 319 and name HG# ) (resid 323 and name HN ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 320 and name HG# ) (resid 323 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 321 and name HB# ) (resid 323 and name HN ) 0.000 0.000 4.560 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 322 and name HG2# ) (resid 323 and name HN ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 324 and name HD2 ) (resid 325 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 325 and name HN ) (resid 325 and name HG2 ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 325 and name HN ) (resid 325 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 325 and name HN ) (resid 328 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 85 and name HG2# ) (resid 325 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 79 and name HA ) (resid 325 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 83 and name HA ) (resid 325 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 83 and name HB# ) (resid 325 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 83 and name HB# ) (resid 325 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 82 and name HB# ) (resid 325 and name HE22 ) 0.000 0.000 4.400 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HN ) (resid 326 and name HG2 ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HN ) (resid 326 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HN ) (resid 326 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HN ) (resid 329 and name HB# ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 322 and name HG2# ) (resid 326 and name HN ) 0.000 0.000 5.220 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 79 and name HA ) (resid 325 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 83 and name HA ) (resid 325 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 318 and name HD# ) (resid 327 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 318 and name HE# ) (resid 327 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 324 and name HA ) (resid 327 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 324 and name HA ) (resid 328 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 328 and name HN ) (resid 328 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 328 and name HN ) (resid 328 and name HG ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 328 and name HN ) (resid 328 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 328 and name HN ) (resid 328 and name HD1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 327 and name HN ) (resid 327 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 322 and name HG2# ) (resid 327 and name HN ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 328 and name HB1 ) (resid 329 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 328 and name HD2# ) (resid 329 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 330 and name HN ) (resid 330 and name HG2 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 330 and name HN ) (resid 330 and name HG1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 330 and name HN ) (resid 330 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 329 and name HB# ) (resid 330 and name HN ) 0.000 0.000 3.470 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HB2 ) (resid 330 and name HE21 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HB1 ) (resid 330 and name HE21 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 329 and name HB# ) (resid 330 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 322 and name HG2# ) (resid 330 and name HE21 ) 0.000 0.000 4.290 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 330 and name HB1 ) (resid 330 and name HE22 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 329 and name HB# ) (resid 330 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 322 and name HG2# ) (resid 330 and name HE22 ) 0.000 0.000 5.310 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 331 and name HN ) (resid 331 and name HB2 ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 329 and name HB# ) (resid 331 and name HN ) 0.000 0.000 4.870 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 331 and name HN ) (resid 331 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 330 and name HG2 ) (resid 331 and name HN ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 332 and name HN ) (resid 332 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 331 and name HB1 ) (resid 332 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG2# ) (resid 332 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 331 and name HD1# ) (resid 332 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 331 and name HD2# ) (resid 332 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 333 and name HN ) (resid 333 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 332 and name HB# ) (resid 333 and name HN ) 0.000 0.000 3.950 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 332 and name HG# ) (resid 333 and name HN ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 334 and name HN ) (resid 335 and name HN ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 333 and name HN ) (resid 334 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 358 and name HD# ) (resid 382 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 334 and name HN ) (resid 334 and name HD2# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 333 and name HB# ) (resid 334 and name HN ) 0.000 0.000 3.740 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 379 and name HA ) (resid 382 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD2# ) (resid 382 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD1# ) (resid 382 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 381 and name HB# ) (resid 382 and name HN ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HB1 ) (resid 340 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 340 and name HN ) (resid 341 and name HD1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 336 and name HB# ) (resid 340 and name HN ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HB2 ) (resid 340 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HB1 ) (resid 340 and name HN ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HD2# ) (resid 340 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HD1# ) (resid 340 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HG ) (resid 340 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 336 and name HG2 ) (resid 342 and name HN ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 342 and name HN ) (resid 349 and name HE# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 342 and name HG2 ) (resid 343 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 342 and name HB# ) (resid 343 and name HN ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 343 and name HB ) (resid 344 and name HN ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 343 and name HG1# ) (resid 344 and name HN ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 343 and name HN ) (resid 343 and name HG1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 344 and name HD1 ) (resid 345 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 345 and name HN ) (resid 348 and name HG# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 344 and name HB2 ) (resid 345 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 346 and name HN ) (resid 346 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 346 and name HN ) (resid 346 and name HD# ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 348 and name HN ) (resid 348 and name HG# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 349 and name HN ) (resid 349 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 349 and name HN ) (resid 349 and name HE# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD1# ) (resid 350 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD2# ) (resid 350 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 352 and name HN ) (resid 352 and name HB1 ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 352 and name HN ) (resid 352 and name HD1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD2# ) (resid 353 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD1# ) (resid 353 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 352 and name HD2# ) (resid 353 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 352 and name HB2 ) (resid 353 and name HN ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 353 and name HN ) (resid 353 and name HB1 ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 361 and name HN ) (resid 361 and name HB# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 18 and name HB# ) (resid 361 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 354 and name HN ) (resid 378 and name HG1 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 354 and name HN ) (resid 354 and name HB ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HN ) (resid 378 and name HG1 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 354 and name HB ) (resid 355 and name HN ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HN ) (resid 355 and name HB2 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 367 and name HN ) (resid 367 and name HB2 ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HB2 ) (resid 367 and name HN ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD2# ) (resid 367 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 356 and name HN ) (resid 356 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 355 and name HG ) (resid 356 and name HN ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HB2 ) (resid 356 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 13 and name HZ ) (resid 357 and name HN ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 357 and name HN ) (resid 357 and name HG2 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HB1 ) (resid 358 and name HN ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 360 and name HN ) (resid 367 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HB1 ) (resid 359 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HB2 ) (resid 360 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HD1# ) (resid 360 and name HN ) 0.000 0.000 5.030 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HN ) (resid 367 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HN ) (resid 367 and name HB2 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HN ) (resid 362 and name HD1# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 363 and name HA ) (resid 365 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 365 and name HN ) (resid 365 and name HB# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 367 and name HB2 ) (resid 367 and name HE21 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 367 and name HB1 ) (resid 367 and name HE21 ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HB2 ) (resid 367 and name HE21 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HB1 ) (resid 367 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HB1 ) (resid 367 and name HE21 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD1# ) (resid 367 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD2# ) (resid 367 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 367 and name HB2 ) (resid 367 and name HE22 ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 367 and name HB1 ) (resid 367 and name HE22 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HB2 ) (resid 367 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 368 and name HN ) (resid 368 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 367 and name HB1 ) (resid 368 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 371 and name HB# ) (resid 371 and name HE21 ) 0.000 0.000 4.780 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 368 and name HB# ) (resid 371 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HD1# ) (resid 371 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 371 and name HB# ) (resid 372 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 371 and name HG# ) (resid 372 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 371 and name HB# ) (resid 371 and name HE22 ) 0.000 0.000 5.080 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HD1# ) (resid 371 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HD2# ) (resid 371 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 373 and name HN ) (resid 373 and name HG# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 373 and name HE21 ) (resid 384 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 373 and name HE21 ) (resid 384 and name HD1# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 373 and name HG# ) (resid 374 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 373 and name HB# ) (resid 374 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 374 and name HN ) (resid 384 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 376 and name HN ) (resid 380 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 375 and name HG2 ) (resid 376 and name HN ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 375 and name HG1 ) (resid 376 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 377 and name HN ) (resid 380 and name HG2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 377 and name HN ) (resid 380 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 375 and name HB2 ) (resid 377 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 375 and name HG1 ) (resid 377 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 377 and name HN ) (resid 381 and name HB# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 355 and name HD1# ) (resid 377 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 379 and name HN ) (resid 379 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD2# ) (resid 379 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 380 and name HN ) (resid 384 and name HD2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 380 and name HG2 ) (resid 381 and name HN ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 380 and name HB# ) (resid 381 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 375 and name HB2 ) (resid 381 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 381 and name HN ) (resid 381 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 359 and name HD1# ) (resid 381 and name HN ) 0.000 0.000 5.480 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD1# ) (resid 381 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 383 and name HN ) (resid 386 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 24 and name HG1 ) (resid 383 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 382 and name HB# ) (resid 383 and name HN ) 0.000 0.000 3.690 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 389 and name HN ) (resid 389 and name HB# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 366 and name HD1# ) (resid 389 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 384 and name HN ) (resid 384 and name HB1 ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 384 and name HN ) (resid 384 and name HD2# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 385 and name HN ) (resid 385 and name HG1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD1# ) (resid 385 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD2# ) (resid 385 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 383 and name HB# ) (resid 387 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 388 and name HN ) (resid 388 and name HG ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 388 and name HN ) (resid 388 and name HB1 ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 385 and name HG1# ) (resid 388 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 391 and name HN ) (resid 391 and name HG# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 390 and name HG# ) (resid 391 and name HN ) 0.000 0.000 5.410 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 390 and name HN ) (resid 390 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 366 and name HD1# ) (resid 390 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HD2# ) (resid 371 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 314 and name HB# ) (resid 314 and name HE ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 314 and name HA ) (resid 314 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HE1 ) (resid 352 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HE1 ) (resid 352 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HB1 ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 358 and name HN ) (resid 360 and name HN ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 329 and name HN ) (resid 331 and name HN ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 325 and name HN ) (resid 326 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HN ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 317 and name HN ) (resid 318 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 318 and name HN ) (resid 319 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 337 and name HA ) (resid 337 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 337 and name HA ) (resid 337 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 386 and name HB2 ) (resid 387 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 386 and name HN ) (resid 386 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 307 and name HB1 ) (resid 308 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 350 and name HN ) (resid 352 and name HN ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HB2 ) (resid 310 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 327 and name HA ) (resid 330 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 328 and name HA ) (resid 330 and name HN ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 327 and name HA ) (resid 330 and name HE22 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 333 and name HG2 ) (resid 334 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 336 and name HN ) (resid 336 and name HG2 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 373 and name HB# ) (resid 373 and name HE21 ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 384 and name HN ) (resid 384 and name HG ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 386 and name HB1 ) (resid 387 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 349 and name HN ) (resid 349 and name HB1 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 349 and name HN ) (resid 349 and name HG2 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 350 and name HA ) (resid 353 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 358 and name HE# ) (resid 359 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HB1 ) (resid 367 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 369 and name HN ) (resid 370 and name HN ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 369 and name HD# ) (resid 370 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 370 and name HB ) (resid 371 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HD2# ) (resid 377 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 306 and name HB1 ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 377 and name HB2 ) (resid 380 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 377 and name HB1 ) (resid 380 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 360 and name HN ) (resid 362 and name HN ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 318 and name HD# ) (resid 324 and name HA ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 318 and name HE# ) (resid 324 and name HA ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 62 and name HA ) (resid 318 and name HE# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 338 and name HA ) (resid 338 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 306 and name HA ) (resid 338 and name HD1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 307 and name HA ) (resid 338 and name HD1 ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 318 and name HE# ) (resid 319 and name HN ) 0.000 0.000 4.660 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 316 and name HE# ) (resid 318 and name HD# ) 0.000 0.000 3.990 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 318 and name HN ) (resid 318 and name HD# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 316 and name HE# ) (resid 327 and name HA ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 316 and name HE# ) (resid 317 and name HN ) 0.000 0.000 5.060 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 316 and name HE# ) (resid 328 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 316 and name HA ) (resid 316 and name HD# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 58 and name HA ) (resid 316 and name HE# ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 57 and name HN ) (resid 313 and name HZ ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HZ ) (resid 335 and name HN ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HE# ) (resid 331 and name HA ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HA ) (resid 313 and name HE# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 313 and name HD# ) (resid 335 and name HN ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 57 and name HN ) (resid 313 and name HE# ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 313 and name HA ) (resid 313 and name HD# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 358 and name HA ) (resid 358 and name HD# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 24 and name HA ) (resid 358 and name HE# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 358 and name HZ ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 24 and name HA ) (resid 358 and name HZ ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 358 and name HZ ) (resid 382 and name HA ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HH2 ) (resid 353 and name HA ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HZ2 ) (resid 353 and name HA ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HN ) (resid 358 and name HE# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 358 and name HE# ) (resid 382 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 314 and name HE ) (resid 338 and name HH2 ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 27 and name HB# ) (resid 358 and name HD# ) 0.000 0.000 3.640 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 358 and name HD# ) (resid 362 and name HD1# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 358 and name HD# ) (resid 362 and name HD2# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 24 and name HG1 ) (resid 358 and name HE# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 358 and name HE# ) (resid 361 and name HB# ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 358 and name HE# ) (resid 385 and name HG1# ) 0.000 0.000 5.240 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 358 and name HE# ) (resid 362 and name HD1# ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 358 and name HE# ) (resid 362 and name HD2# ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 24 and name HB2 ) (resid 358 and name HZ ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 24 and name HG1 ) (resid 358 and name HZ ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 27 and name HB# ) (resid 358 and name HZ ) 0.000 0.000 4.800 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 358 and name HZ ) (resid 385 and name HG1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 358 and name HZ ) (resid 382 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 358 and name HZ ) (resid 381 and name HB# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 358 and name HE# ) (resid 381 and name HB# ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 358 and name HZ ) (resid 385 and name HG2# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 358 and name HZ ) (resid 362 and name HD1# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 358 and name HZ ) (resid 362 and name HD2# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 310 and name HD2 ) (resid 338 and name HH2 ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HD2 ) (resid 338 and name HZ2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HD1 ) (resid 338 and name HZ2 ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HZ2 ) (resid 356 and name HB# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 338 and name HZ2 ) (resid 352 and name HB1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HZ2 ) (resid 352 and name HB2 ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD2# ) (resid 338 and name HZ2 ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HZ2 ) (resid 352 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 338 and name HZ2 ) (resid 339 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 338 and name HZ2 ) (resid 339 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 310 and name HG1 ) (resid 338 and name HZ2 ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 310 and name HD1 ) (resid 338 and name HH2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HH2 ) (resid 356 and name HB# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 338 and name HH2 ) (resid 352 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD1# ) (resid 338 and name HH2 ) 0.000 0.000 4.520 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HH2 ) (resid 339 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 338 and name HH2 ) (resid 339 and name HD2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD1# ) (resid 338 and name HE3 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 335 and name HA ) (resid 338 and name HZ3 ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD2# ) (resid 338 and name HZ3 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD1# ) (resid 338 and name HZ3 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HZ3 ) (resid 339 and name HD1# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 338 and name HZ3 ) (resid 339 and name HD2# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 338 and name HB1 ) (resid 338 and name HD1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 309 and name HB# ) (resid 338 and name HD1 ) 0.000 0.000 3.660 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HD1 ) (resid 352 and name HD2# ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 338 and name HD1 ) (resid 352 and name HD1# ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 310 and name HB2 ) (resid 338 and name HD1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 63 and name HD1 ) (resid 318 and name HE# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 318 and name HE# ) (resid 324 and name HB1 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 318 and name HE# ) (resid 322 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 85 and name HG2# ) (resid 318 and name HE# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 318 and name HE# ) 0.000 0.000 5.270 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 318 and name HD# ) (resid 322 and name HG2# ) 0.000 0.000 5.120 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD1# ) (resid 318 and name HD# ) 0.000 0.000 4.990 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 317 and name HB1 ) (resid 317 and name HE1 ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 317 and name HE1 ) (resid 319 and name HB2 ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 317 and name HE1 ) (resid 319 and name HB1 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 316 and name HE# ) (resid 330 and name HB2 ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 316 and name HE# ) (resid 319 and name HG# ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 316 and name HE# ) (resid 327 and name HB# ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 61 and name HB# ) (resid 316 and name HE# ) 0.000 0.000 3.750 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 316 and name HE# ) (resid 331 and name HG ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 316 and name HE# ) (resid 331 and name HD1# ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 316 and name HE# ) (resid 331 and name HD2# ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 316 and name HD# ) (resid 330 and name HB2 ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 316 and name HD# ) (resid 327 and name HB# ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 61 and name HB# ) (resid 316 and name HD# ) 0.000 0.000 3.390 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 316 and name HD# ) (resid 331 and name HG ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HZ ) (resid 335 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HZ ) (resid 331 and name HD2# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 313 and name HZ ) (resid 331 and name HD1# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG1# ) (resid 313 and name HZ ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HG ) (resid 313 and name HZ ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HD# ) (resid 331 and name HB1 ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HD# ) (resid 331 and name HD1# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 313 and name HD# ) (resid 331 and name HG ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HE# ) (resid 335 and name HB1 ) 0.000 0.000 4.540 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HE# ) (resid 335 and name HB2 ) 0.000 0.000 4.660 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HE# ) (resid 331 and name HD2# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 317 and name HN ) (resid 317 and name HD2 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 313 and name HE# ) (resid 338 and name HE3 ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 358 and name HD# ) 0.000 0.000 5.380 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 317 and name HB2 ) (resid 317 and name HD2 ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 317 and name HD2 ) (resid 319 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 317 and name HD2 ) (resid 319 and name HB1 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 338 and name HH2 ) (resid 352 and name HB2 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 318 and name HE# ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 317 and name HD2 ) (resid 319 and name HB2 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 358 and name HE# ) (resid 370 and name HG# ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 85 and name HG1# ) (resid 318 and name HD# ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 46 and name HA ) (resid 349 and name HE# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 25 and name HB# ) (resid 382 and name HB# ) 0.000 0.000 3.510 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HD# ) (resid 327 and name HB# ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD2# ) (resid 379 and name HA ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 16 and name HD# ) (resid 361 and name HB# ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 18 and name HA ) (resid 361 and name HB# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 53 and name HG ) (resid 339 and name HD2# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD1# ) (resid 339 and name HD2# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 13 and name HZ ) (resid 354 and name HG1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 82 and name HB# ) (resid 328 and name HD2# ) 0.000 0.000 3.800 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 78 and name HB2 ) (resid 328 and name HD2# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 32 and name HA ) (resid 354 and name HG2# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 13 and name HE# ) (resid 354 and name HG2# ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 13 and name HZ ) (resid 354 and name HG2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 385 and name HG1# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 32 and name HA ) (resid 350 and name HB# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 36 and name HN ) (resid 350 and name HB# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD2# ) (resid 378 and name HB2 ) 0.000 0.000 3.970 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD2# ) (resid 378 and name HG2 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD1# ) (resid 353 and name HD1# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD2# ) (resid 353 and name HD1# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 38 and name HE3 ) (resid 353 and name HD1# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 50 and name HA ) (resid 339 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD2# ) (resid 339 and name HD1# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 61 and name HB# ) (resid 331 and name HD1# ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 57 and name HG1 ) (resid 331 and name HD1# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HB2 ) (resid 331 and name HD1# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HA ) (resid 331 and name HD1# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 57 and name HG2 ) (resid 331 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 57 and name HG1 ) (resid 331 and name HD2# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 78 and name HB2 ) (resid 328 and name HD1# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 328 and name HD1# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 318 and name HE# ) 0.000 0.000 4.190 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 62 and name HG ) (resid 318 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 63 and name HD2 ) (resid 318 and name HE# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 318 and name HD# ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 62 and name HB1 ) (resid 318 and name HD# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 62 and name HB2 ) (resid 318 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 62 and name HG ) (resid 318 and name HD# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 63 and name HD2 ) (resid 318 and name HD# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 62 and name HA ) (resid 318 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 61 and name HB# ) (resid 318 and name HB# ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 32 and name HD2 ) (resid 354 and name HG1# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HZ ) (resid 318 and name HD# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 63 and name HD1 ) (resid 318 and name HD# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD2# ) (resid 382 and name HB# ) 0.000 0.000 3.800 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HB2 ) (resid 328 and name HD1# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 78 and name HA ) (resid 328 and name HD1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 79 and name HG1 ) (resid 328 and name HD1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 58 and name HN ) (resid 331 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 18 and name HN ) (resid 361 and name HB# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 82 and name HA ) (resid 324 and name HG2 ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 82 and name HA ) (resid 324 and name HG1 ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 85 and name HG2# ) (resid 324 and name HG2 ) 0.000 0.000 4.380 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 85 and name HG2# ) (resid 324 and name HG1 ) 0.000 0.000 3.630 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 85 and name HB ) (resid 324 and name HG1 ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 24 and name HG1 ) (resid 386 and name HB2 ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 3 and name HB# ) (resid 4 and name HD# ) 0.000 0.000 4.080 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 3 and name HB# ) (resid 6 and name HD1 ) 0.000 0.000 5.210 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 5 and name HA# ) (resid 6 and name HG# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 5 and name HA# ) (resid 8 and name HB# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 6 and name HB# ) (resid 9 and name HN ) 0.000 0.000 5.310 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 6 and name HB# ) (resid 10 and name HB2 ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 6 and name HB# ) (resid 38 and name HD1 ) 0.000 0.000 3.870 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 6 and name HB# ) (resid 52 and name HD# ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 6 and name HG# ) (resid 38 and name HD1 ) 0.000 0.000 4.620 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 7 and name HN ) (resid 7 and name HG# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 8 and name HN ) (resid 11 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 8 and name HA ) (resid 11 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 8 and name HA ) (resid 11 and name HD# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 9 and name HA ) (resid 34 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 9 and name HB# ) (resid 34 and name HD# ) 0.000 0.000 3.990 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 10 and name HD1 ) (resid 52 and name HD# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 11 and name HB# ) (resid 11 and name HD# ) 0.000 0.000 2.740 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 11 and name HB# ) (resid 12 and name HN ) 0.000 0.000 3.740 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 11 and name HD# ) (resid 14 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 12 and name HB# ) (resid 34 and name HD# ) 0.000 0.000 3.410 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 12 and name HD# ) (resid 34 and name HD# ) 0.000 0.000 3.750 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 13 and name HN ) (resid 34 and name HD# ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 13 and name HA ) (resid 31 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 13 and name HA ) (resid 34 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 13 and name HB2 ) (resid 34 and name HD# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 13 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 13 and name HD# ) (resid 34 and name HD# ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 13 and name HD# ) (resid 354 and name HG# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 13 and name HE# ) (resid 28 and name HD# ) 0.000 0.000 5.440 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 13 and name HE# ) (resid 31 and name HD# ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 13 and name HE# ) (resid 354 and name HG# ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 13 and name HE# ) (resid 357 and name HB# ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 13 and name HZ ) (resid 31 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 13 and name HZ ) (resid 357 and name HB# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 14 and name HG# ) (resid 357 and name HE2# ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 16 and name HN ) (resid 31 and name HD# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 16 and name HN ) (resid 34 and name HD# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 16 and name HB2 ) (resid 31 and name HD# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 16 and name HB2 ) (resid 34 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 16 and name HB1 ) (resid 31 and name HD# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 16 and name HB1 ) (resid 34 and name HD# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 16 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 3.520 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 16 and name HD# ) (resid 34 and name HD# ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 16 and name HE# ) (resid 31 and name HD# ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 16 and name HE# ) (resid 34 and name HD# ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 17 and name HN ) (resid 31 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 18 and name HB# ) (resid 362 and name HD# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 24 and name HB# ) 0.000 0.000 4.670 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 362 and name HD# ) 0.000 0.000 3.740 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 18 and name HD# ) (resid 385 and name HG# ) 0.000 0.000 5.060 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 24 and name HB# ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 362 and name HD# ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 18 and name HE# ) (resid 385 and name HG# ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 22 and name HA ) (resid 26 and name HG# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HG# ) 0.000 0.000 3.940 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 22 and name HG2# ) (resid 30 and name HE2# ) 0.000 0.000 4.120 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 23 and name HA# ) (resid 25 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 24 and name HB# ) (resid 358 and name HD# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 24 and name HB# ) (resid 358 and name HE# ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 24 and name HB# ) (resid 362 and name HD# ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 24 and name HB# ) (resid 382 and name HA ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 24 and name HB# ) (resid 382 and name HB# ) 0.000 0.000 3.650 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 24 and name HB# ) (resid 383 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 24 and name HB# ) (resid 385 and name HB ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 24 and name HB# ) (resid 385 and name HG# ) 0.000 0.000 3.780 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 24 and name HG2 ) (resid 385 and name HG# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 24 and name HG1 ) (resid 385 and name HG# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 24 and name HD2 ) (resid 25 and name HE2# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 24 and name HD2 ) (resid 385 and name HG# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 24 and name HD1 ) (resid 25 and name HE2# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 24 and name HD1 ) (resid 385 and name HG# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 25 and name HN ) (resid 25 and name HG# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 25 and name HN ) (resid 25 and name HE2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 25 and name HN ) (resid 28 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 25 and name HN ) (resid 385 and name HG# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 25 and name HA ) (resid 25 and name HG# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 25 and name HA ) (resid 25 and name HE2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 25 and name HA ) (resid 28 and name HD# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 25 and name HB# ) (resid 25 and name HE2# ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 25 and name HG# ) (resid 26 and name HN ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HG# ) (resid 28 and name HD# ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 25 and name HG# ) (resid 382 and name HB# ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 25 and name HE2# ) (resid 28 and name HD# ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 25 and name HE2# ) (resid 379 and name HA ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HE2# ) (resid 382 and name HA ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 25 and name HE2# ) (resid 382 and name HB# ) 0.000 0.000 3.860 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 25 and name HE2# ) (resid 383 and name HB# ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 26 and name HN ) (resid 26 and name HG# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 26 and name HB2 ) (resid 30 and name HE2# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 26 and name HB1 ) (resid 30 and name HE2# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 26 and name HG# ) (resid 27 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 26 and name HG# ) (resid 30 and name HE2# ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 27 and name HA ) (resid 30 and name HG# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 27 and name HB# ) (resid 28 and name HD# ) 0.000 0.000 4.740 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 27 and name HB# ) (resid 31 and name HD# ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 28 and name HN ) (resid 28 and name HD# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 28 and name HN ) (resid 31 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 28 and name HN ) (resid 354 and name HG# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 28 and name HA ) (resid 28 and name HD# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 28 and name HA ) (resid 354 and name HG# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 28 and name HB1 ) (resid 354 and name HG# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 28 and name HG ) (resid 31 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 28 and name HG ) (resid 354 and name HG# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 31 and name HN ) 0.000 0.000 5.300 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 31 and name HB2 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 31 and name HB1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 31 and name HG ) 0.000 0.000 5.190 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 3.780 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 32 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 354 and name HA ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 354 and name HG# ) 0.000 0.000 3.080 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 355 and name HN ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 355 and name HA ) 0.000 0.000 5.370 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 358 and name HN ) 0.000 0.000 5.300 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 358 and name HA ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 358 and name HB2 ) 0.000 0.000 4.140 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 358 and name HB1 ) 0.000 0.000 4.420 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 358 and name HD# ) 0.000 0.000 3.700 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 358 and name HE# ) 0.000 0.000 3.910 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 358 and name HZ ) 0.000 0.000 4.140 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 359 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 378 and name HB1 ) 0.000 0.000 3.650 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 378 and name HG2 ) 0.000 0.000 4.260 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 379 and name HG2 ) 0.000 0.000 4.800 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 379 and name HG1 ) 0.000 0.000 3.970 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 381 and name HB# ) 0.000 0.000 4.300 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 382 and name HN ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 382 and name HA ) 0.000 0.000 4.850 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 382 and name HB# ) 0.000 0.000 3.150 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 28 and name HD# ) (resid 383 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 29 and name HB# ) (resid 30 and name HG# ) 0.000 0.000 4.710 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 30 and name HN ) (resid 30 and name HG# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 30 and name HN ) (resid 34 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 30 and name HA ) (resid 30 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 30 and name HB1 ) (resid 34 and name HD# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 30 and name HG# ) (resid 31 and name HN ) 0.000 0.000 4.530 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 30 and name HG# ) (resid 34 and name HD# ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 31 and name HA ) (resid 31 and name HD# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 31 and name HA ) (resid 34 and name HB# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 31 and name HA ) (resid 34 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 31 and name HB2 ) (resid 354 and name HG# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 31 and name HB1 ) (resid 354 and name HG# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 4.610 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD# ) (resid 354 and name HA ) 0.000 0.000 4.630 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD# ) (resid 354 and name HG# ) 0.000 0.000 3.610 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD# ) (resid 357 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD# ) (resid 357 and name HA ) 0.000 0.000 4.810 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD# ) (resid 357 and name HB# ) 0.000 0.000 4.450 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD# ) (resid 357 and name HG2 ) 0.000 0.000 4.160 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD# ) (resid 357 and name HG1 ) 0.000 0.000 3.750 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD# ) (resid 358 and name HN ) 0.000 0.000 4.200 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD# ) (resid 358 and name HA ) 0.000 0.000 3.810 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD# ) (resid 358 and name HB2 ) 0.000 0.000 4.070 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD# ) (resid 358 and name HB1 ) 0.000 0.000 4.550 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD# ) (resid 358 and name HD# ) 0.000 0.000 3.480 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD# ) (resid 358 and name HE# ) 0.000 0.000 3.850 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 31 and name HD# ) (resid 361 and name HB# ) 0.000 0.000 3.940 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 32 and name HN ) (resid 32 and name HD# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 32 and name HA ) (resid 354 and name HG# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 32 and name HB# ) (resid 350 and name HD# ) 0.000 0.000 5.090 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 32 and name HG# ) (resid 350 and name HD# ) 0.000 0.000 5.440 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 32 and name HD# ) (resid 354 and name HG# ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 32 and name HD1 ) (resid 354 and name HG1# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 33 and name HG2 ) (resid 37 and name HG# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 33 and name HG1 ) (resid 34 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 33 and name HG1 ) (resid 37 and name HG# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 34 and name HN ) (resid 34 and name HD# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 34 and name HA ) (resid 34 and name HD# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 34 and name HA ) (resid 37 and name HG# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 34 and name HD# ) (resid 35 and name HN ) 0.000 0.000 4.090 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 34 and name HD# ) (resid 37 and name HN ) 0.000 0.000 5.330 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 34 and name HD# ) (resid 37 and name HG# ) 0.000 0.000 4.890 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 34 and name HD# ) (resid 37 and name HE21 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 34 and name HD# ) (resid 37 and name HE22 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 35 and name HN ) (resid 354 and name HG# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 35 and name HB2 ) (resid 353 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 35 and name HB2 ) (resid 354 and name HG# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 35 and name HB1 ) (resid 353 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 35 and name HB1 ) (resid 354 and name HG# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 36 and name HN ) (resid 354 and name HG# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 36 and name HA ) (resid 350 and name HD# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 36 and name HB# ) (resid 350 and name HD# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 36 and name HG2 ) (resid 350 and name HD# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 36 and name HD2 ) (resid 350 and name HD# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 36 and name HD1 ) (resid 350 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 37 and name HN ) (resid 37 and name HG# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 37 and name HA ) (resid 37 and name HG# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 37 and name HG# ) (resid 38 and name HN ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 38 and name HN ) (resid 39 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 38 and name HD1 ) (resid 39 and name HD# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 38 and name HD1 ) (resid 52 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 38 and name HE3 ) (resid 39 and name HD# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 38 and name HE3 ) (resid 353 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 38 and name HE1 ) (resid 39 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 38 and name HZ3 ) (resid 39 and name HD# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 38 and name HZ3 ) (resid 353 and name HD# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 38 and name HZ2 ) (resid 39 and name HD# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 38 and name HZ2 ) (resid 353 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 38 and name HH2 ) (resid 39 and name HD# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 38 and name HH2 ) (resid 353 and name HD# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 39 and name HN ) (resid 39 and name HD# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 39 and name HA ) (resid 39 and name HD# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 39 and name HA ) (resid 52 and name HD# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 39 and name HB1 ) (resid 350 and name HD# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD# ) (resid 49 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD# ) (resid 49 and name HA ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD# ) (resid 49 and name HG1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD# ) (resid 49 and name HE# ) 0.000 0.000 3.340 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD# ) (resid 52 and name HN ) 0.000 0.000 4.850 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD# ) (resid 52 and name HA ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD# ) (resid 52 and name HB2 ) 0.000 0.000 4.700 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD# ) (resid 52 and name HB1 ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD# ) (resid 52 and name HG ) 0.000 0.000 5.090 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD# ) (resid 52 and name HD# ) 0.000 0.000 3.310 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD# ) (resid 350 and name HA ) 0.000 0.000 4.410 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD# ) (resid 350 and name HB# ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD# ) (resid 350 and name HG ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD# ) (resid 350 and name HD# ) 0.000 0.000 2.890 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD# ) (resid 353 and name HN ) 0.000 0.000 4.800 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD# ) (resid 353 and name HB1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD# ) (resid 353 and name HG ) 0.000 0.000 3.630 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD# ) (resid 353 and name HD# ) 0.000 0.000 2.810 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 39 and name HD# ) (resid 354 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 40 and name HN ) (resid 43 and name HG# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 40 and name HN ) (resid 350 and name HD# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 40 and name HB2 ) (resid 44 and name HG# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 41 and name HA ) (resid 350 and name HD# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 41 and name HD2 ) (resid 350 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 41 and name HD1 ) (resid 350 and name HD# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 42 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 42 and name HN ) (resid 350 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 42 and name HA ) (resid 42 and name HG# ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 42 and name HG# ) (resid 43 and name HN ) 0.000 0.000 4.620 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 42 and name HG# ) (resid 43 and name HG# ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 43 and name HG# ) (resid 44 and name HG# ) 0.000 0.000 4.230 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 43 and name HG# ) (resid 45 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 44 and name HN ) (resid 44 and name HG# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 44 and name HA ) (resid 44 and name HG# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 44 and name HG# ) (resid 45 and name HN ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 44 and name HD# ) (resid 48 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 44 and name HD# ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 44 and name HD# ) (resid 49 and name HE# ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 44 and name HD# ) (resid 52 and name HD# ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 45 and name HA ) (resid 46 and name HE# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 45 and name HB# ) (resid 46 and name HN ) 0.000 0.000 4.290 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 45 and name HB# ) (resid 47 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 45 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 46 and name HN ) (resid 46 and name HG# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 46 and name HA ) (resid 50 and name HD# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 46 and name HB2 ) (resid 46 and name HE# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 46 and name HB2 ) (resid 50 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 46 and name HB1 ) (resid 50 and name HD# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 46 and name HG# ) (resid 47 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 46 and name HG# ) (resid 349 and name HE# ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 46 and name HD# ) (resid 50 and name HD# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 46 and name HE# ) (resid 47 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 46 and name HE# ) (resid 349 and name HE# ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 47 and name HN ) (resid 47 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 47 and name HN ) (resid 50 and name HD# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 47 and name HA ) (resid 47 and name HG# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 47 and name HB# ) (resid 48 and name HN ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 47 and name HG# ) (resid 48 and name HN ) 0.000 0.000 3.870 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 49 and name HA ) (resid 52 and name HD# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 49 and name HE# ) (resid 346 and name HG# ) 0.000 0.000 3.940 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 49 and name HE# ) (resid 346 and name HE# ) 0.000 0.000 4.090 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 50 and name HN ) (resid 50 and name HD# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 50 and name HN ) (resid 53 and name HD# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 50 and name HA ) (resid 50 and name HD# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 50 and name HA ) (resid 53 and name HD# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 50 and name HA ) (resid 339 and name HD# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 50 and name HB# ) (resid 50 and name HD# ) 0.000 0.000 2.680 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 50 and name HB# ) (resid 339 and name HD# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 50 and name HG ) (resid 339 and name HD# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 50 and name HD# ) (resid 51 and name HN ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HD# ) (resid 332 and name HB# ) 0.000 0.000 5.090 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 50 and name HD# ) (resid 332 and name HG# ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 50 and name HD# ) (resid 336 and name HA ) 0.000 0.000 3.490 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HD# ) (resid 336 and name HB# ) 0.000 0.000 4.560 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 50 and name HD# ) (resid 336 and name HG2 ) 0.000 0.000 4.510 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HD# ) (resid 336 and name HD2 ) 0.000 0.000 5.130 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HD# ) (resid 336 and name HD1 ) 0.000 0.000 5.280 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HD# ) (resid 339 and name HB1 ) 0.000 0.000 4.630 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HD# ) (resid 339 and name HD# ) 0.000 0.000 2.890 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 50 and name HD# ) (resid 340 and name HN ) 0.000 0.000 4.340 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HD# ) (resid 341 and name HA ) 0.000 0.000 4.570 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HD# ) (resid 341 and name HD2 ) 0.000 0.000 4.170 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HD# ) (resid 341 and name HD1 ) 0.000 0.000 3.450 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 50 and name HD# ) (resid 342 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 51 and name HN ) (resid 51 and name HG# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 51 and name HN ) (resid 54 and name HG# ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 51 and name HA ) (resid 54 and name HG# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 51 and name HB# ) (resid 54 and name HG# ) 0.000 0.000 5.290 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 51 and name HG# ) (resid 52 and name HD# ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 52 and name HN ) (resid 52 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 52 and name HA ) (resid 52 and name HD# ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 52 and name HD# ) (resid 53 and name HN ) 0.000 0.000 4.520 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HN ) (resid 339 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 53 and name HB1 ) (resid 339 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 53 and name HG ) (resid 339 and name HD# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 4.310 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD# ) (resid 56 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD# ) (resid 57 and name HN ) 0.000 0.000 4.780 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD# ) (resid 335 and name HB2 ) 0.000 0.000 5.280 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD# ) (resid 335 and name HB1 ) 0.000 0.000 5.280 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD# ) (resid 338 and name HE3 ) 0.000 0.000 4.040 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD# ) (resid 338 and name HZ3 ) 0.000 0.000 4.090 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD# ) (resid 338 and name HZ2 ) 0.000 0.000 4.180 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD# ) (resid 338 and name HH2 ) 0.000 0.000 3.550 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD# ) (resid 339 and name HD# ) 0.000 0.000 2.810 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 53 and name HD# ) (resid 353 and name HD# ) 0.000 0.000 2.810 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 54 and name HN ) (resid 339 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 54 and name HA ) (resid 328 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 54 and name HA ) (resid 331 and name HD# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 4.190 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 57 and name HN ) 0.000 0.000 4.670 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 58 and name HN ) 0.000 0.000 5.100 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 78 and name HA ) 0.000 0.000 5.040 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 78 and name HB2 ) 0.000 0.000 4.590 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 78 and name HB1 ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 78 and name HG2 ) 0.000 0.000 4.020 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 78 and name HG1 ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 313 and name HD# ) 0.000 0.000 4.550 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 313 and name HE# ) 0.000 0.000 3.770 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 328 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 328 and name HA ) 0.000 0.000 3.630 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 328 and name HB1 ) 0.000 0.000 4.090 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 328 and name HG ) 0.000 0.000 5.330 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 328 and name HD# ) 0.000 0.000 3.080 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 331 and name HB2 ) 0.000 0.000 3.660 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 331 and name HB1 ) 0.000 0.000 4.330 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 331 and name HD# ) 0.000 0.000 3.610 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 332 and name HA ) 0.000 0.000 3.350 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 332 and name HD# ) 0.000 0.000 3.940 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG1# ) (resid 332 and name HD1 ) 0.000 0.000 6.300 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 335 and name HN ) 0.000 0.000 4.080 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 335 and name HB2 ) 0.000 0.000 3.990 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 335 and name HB1 ) 0.000 0.000 3.920 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 54 and name HG# ) (resid 336 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HN ) (resid 55 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 55 and name HN ) (resid 328 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 55 and name HA ) (resid 328 and name HD# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 55 and name HD# ) (resid 56 and name HN ) 0.000 0.000 4.180 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HD# ) (resid 58 and name HB1 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HD# ) (resid 76 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HD# ) (resid 76 and name HA1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HD# ) (resid 76 and name HA1 ) 0.000 0.000 5.400 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HD# ) (resid 77 and name HN ) 0.000 0.000 4.050 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HD# ) (resid 77 and name HA ) 0.000 0.000 4.430 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HD# ) (resid 78 and name HA ) 0.000 0.000 3.910 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HD# ) (resid 78 and name HB2 ) 0.000 0.000 4.710 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HD# ) (resid 78 and name HB1 ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HD# ) (resid 78 and name HD2 ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HD# ) (resid 78 and name HD1 ) 0.000 0.000 5.240 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HD# ) (resid 80 and name HN ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HD# ) (resid 81 and name HN ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 55 and name HD# ) (resid 81 and name HB# ) 0.000 0.000 3.360 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 55 and name HD# ) (resid 82 and name HN ) 0.000 0.000 5.160 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 56 and name HN ) (resid 59 and name HD# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 57 and name HN ) (resid 331 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 57 and name HA ) (resid 331 and name HD# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 57 and name HB# ) (resid 313 and name HE# ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 57 and name HB# ) (resid 313 and name HZ ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 57 and name HB# ) (resid 331 and name HD# ) 0.000 0.000 4.450 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 57 and name HG2 ) (resid 331 and name HD# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 57 and name HG1 ) (resid 331 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 57 and name HE2# ) (resid 60 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 57 and name HE2# ) (resid 61 and name HA ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 57 and name HE2# ) (resid 314 and name HG# ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 58 and name HN ) (resid 328 and name HD# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 58 and name HN ) (resid 331 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 58 and name HA ) (resid 328 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 58 and name HA ) (resid 331 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 58 and name HB2 ) (resid 328 and name HD# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 58 and name HB2 ) (resid 331 and name HD# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 58 and name HB1 ) (resid 328 and name HD# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 58 and name HB1 ) (resid 331 and name HD# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 58 and name HD# ) (resid 59 and name HD# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 58 and name HD# ) (resid 324 and name HB# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 58 and name HD# ) (resid 328 and name HD# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 58 and name HD# ) (resid 331 and name HD# ) 0.000 0.000 3.480 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 59 and name HD# ) 0.000 0.000 5.100 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 324 and name HB# ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 328 and name HD# ) 0.000 0.000 3.910 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 58 and name HE# ) (resid 331 and name HD# ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 58 and name HZ ) (resid 328 and name HD# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 59 and name HN ) (resid 59 and name HD# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 59 and name HN ) (resid 328 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 59 and name HA ) (resid 59 and name HD# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 59 and name HD# ) (resid 62 and name HD1# ) 0.000 0.000 3.550 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 59 and name HD# ) (resid 67 and name HG1 ) 0.000 0.000 4.040 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HD# ) (resid 71 and name HA ) 0.000 0.000 4.390 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HD# ) (resid 71 and name HE21 ) 0.000 0.000 4.750 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HD# ) (resid 75 and name HG1 ) 0.000 0.000 4.320 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HD# ) (resid 76 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HD# ) (resid 78 and name HA ) 0.000 0.000 4.340 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 59 and name HD# ) (resid 81 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 61 and name HB# ) (resid 331 and name HD# ) 0.000 0.000 3.940 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 62 and name HD2# ) (resid 324 and name HB# ) 0.000 0.000 4.750 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 66 and name HN ) (resid 88 and name HD# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 66 and name HA ) (resid 69 and name HB# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 66 and name HA ) (resid 69 and name HG# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 69 and name HB# ) (resid 69 and name HG# ) 0.000 0.000 2.360 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 69 and name HB# ) (resid 88 and name HD# ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 69 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 3.070 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 69 and name HD# ) (resid 88 and name HD# ) 0.000 0.000 3.520 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 70 and name HG# ) (resid 74 and name HD# ) 0.000 0.000 3.520 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 71 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 74 and name HB# ) (resid 74 and name HD# ) 0.000 0.000 3.320 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 77 and name HB# ) (resid 79 and name HN ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 77 and name HB# ) (resid 80 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 77 and name HB# ) (resid 80 and name HB# ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 78 and name HB1 ) (resid 328 and name HD# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 78 and name HG2 ) (resid 328 and name HD# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 79 and name HA ) (resid 325 and name HE2# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 79 and name HG2 ) (resid 328 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 79 and name HG1 ) (resid 328 and name HD# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 81 and name HB# ) (resid 328 and name HD# ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 82 and name HN ) (resid 328 and name HD# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 82 and name HA ) (resid 324 and name HB# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 82 and name HA ) (resid 325 and name HE2# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 82 and name HA ) (resid 328 and name HD# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 82 and name HB# ) (resid 324 and name HB# ) 0.000 0.000 3.650 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 82 and name HB# ) (resid 325 and name HG# ) 0.000 0.000 3.640 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 82 and name HB# ) (resid 325 and name HE2# ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 82 and name HB# ) (resid 328 and name HD# ) 0.000 0.000 3.150 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 83 and name HN ) (resid 324 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 83 and name HN ) (resid 328 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 83 and name HB# ) (resid 325 and name HE2# ) 0.000 0.000 4.770 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 85 and name HA ) (resid 88 and name HB# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 85 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 85 and name HB ) (resid 324 and name HB# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 85 and name HG1# ) (resid 324 and name HB# ) 0.000 0.000 4.280 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 85 and name HG2# ) (resid 324 and name HB# ) 0.000 0.000 4.210 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 87 and name HN ) (resid 88 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 88 and name HN ) (resid 88 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 88 and name HN ) (resid 88 and name HD# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 88 and name HB# ) (resid 88 and name HD# ) 0.000 0.000 2.720 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 4.950 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 90 and name HB# ) (resid 90 and name HD# ) 0.000 0.000 2.960 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 91 and name HN ) (resid 91 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 91 and name HN ) (resid 92 and name HD# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 303 and name HB# ) (resid 304 and name HD# ) 0.000 0.000 4.080 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 303 and name HB# ) (resid 306 and name HD1 ) 0.000 0.000 5.210 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 305 and name HA# ) (resid 306 and name HG# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 305 and name HA# ) (resid 308 and name HB# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 306 and name HB# ) (resid 309 and name HN ) 0.000 0.000 5.310 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 306 and name HB# ) (resid 310 and name HB2 ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 306 and name HB# ) (resid 338 and name HD1 ) 0.000 0.000 3.870 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 306 and name HB# ) (resid 352 and name HD# ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 306 and name HG# ) (resid 307 and name HN ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 306 and name HG# ) (resid 338 and name HD1 ) 0.000 0.000 4.620 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 307 and name HN ) (resid 307 and name HG# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 308 and name HN ) (resid 311 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 308 and name HA ) (resid 311 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 308 and name HA ) (resid 311 and name HD# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 309 and name HA ) (resid 334 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 309 and name HB# ) (resid 334 and name HD# ) 0.000 0.000 3.990 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 310 and name HD1 ) (resid 352 and name HD# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 311 and name HN ) (resid 311 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 311 and name HA ) (resid 311 and name HD# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 311 and name HB# ) (resid 311 and name HD# ) 0.000 0.000 2.740 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 311 and name HB# ) (resid 312 and name HN ) 0.000 0.000 3.740 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 311 and name HD# ) (resid 314 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 312 and name HB# ) (resid 334 and name HD# ) 0.000 0.000 3.410 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 312 and name HD# ) (resid 334 and name HD# ) 0.000 0.000 3.750 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 313 and name HN ) (resid 334 and name HD# ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 313 and name HA ) (resid 331 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 313 and name HA ) (resid 334 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 313 and name HB2 ) (resid 334 and name HD# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 313 and name HD# ) (resid 331 and name HD# ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 313 and name HD# ) (resid 334 and name HD# ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 313 and name HE# ) (resid 328 and name HD# ) 0.000 0.000 5.440 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 313 and name HE# ) (resid 331 and name HD# ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 313 and name HZ ) (resid 331 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 316 and name HN ) (resid 331 and name HD# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 316 and name HN ) (resid 334 and name HD# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 316 and name HB2 ) (resid 331 and name HD# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 316 and name HB2 ) (resid 334 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 316 and name HB1 ) (resid 331 and name HD# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 316 and name HB1 ) (resid 334 and name HD# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 316 and name HD# ) (resid 331 and name HD# ) 0.000 0.000 3.520 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 316 and name HD# ) (resid 334 and name HD# ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 316 and name HE# ) (resid 331 and name HD# ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 316 and name HE# ) (resid 334 and name HD# ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 317 and name HN ) (resid 331 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 318 and name HD# ) (resid 324 and name HB# ) 0.000 0.000 4.670 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 318 and name HE# ) (resid 324 and name HB# ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 322 and name HA ) (resid 326 and name HB# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 322 and name HA ) (resid 326 and name HG# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 322 and name HG2# ) (resid 326 and name HG# ) 0.000 0.000 3.940 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 323 and name HA# ) (resid 325 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 324 and name HD2 ) (resid 325 and name HE2# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 324 and name HD1 ) (resid 325 and name HE2# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 325 and name HN ) (resid 325 and name HG# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 325 and name HN ) (resid 325 and name HE2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 325 and name HN ) (resid 328 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 325 and name HA ) (resid 325 and name HG# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 325 and name HA ) (resid 325 and name HE2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 325 and name HA ) (resid 328 and name HD# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 325 and name HB# ) (resid 325 and name HE2# ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 325 and name HG# ) (resid 326 and name HN ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 325 and name HG# ) (resid 328 and name HD# ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 325 and name HE2# ) (resid 328 and name HD# ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 326 and name HN ) (resid 326 and name HB# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 326 and name HN ) (resid 326 and name HG# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 326 and name HB# ) (resid 330 and name HE21 ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HB# ) (resid 330 and name HE22 ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HG# ) (resid 327 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HG# ) (resid 330 and name HE21 ) 0.000 0.000 3.980 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 326 and name HG# ) (resid 330 and name HE22 ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 327 and name HB# ) (resid 328 and name HD# ) 0.000 0.000 4.740 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 327 and name HB# ) (resid 331 and name HD# ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 328 and name HN ) (resid 328 and name HD# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 328 and name HN ) (resid 331 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 328 and name HA ) (resid 328 and name HD# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 328 and name HA ) (resid 331 and name HD# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 328 and name HG ) (resid 331 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 328 and name HD# ) (resid 331 and name HN ) 0.000 0.000 5.300 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 328 and name HD# ) (resid 331 and name HB2 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 328 and name HD# ) (resid 331 and name HB1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 328 and name HD# ) (resid 331 and name HG ) 0.000 0.000 5.190 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 328 and name HD# ) (resid 331 and name HD# ) 0.000 0.000 3.780 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 328 and name HD# ) (resid 332 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 330 and name HN ) (resid 334 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 330 and name HB1 ) (resid 334 and name HD# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 330 and name HG2 ) (resid 334 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 330 and name HG1 ) (resid 334 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 331 and name HN ) (resid 331 and name HD# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 331 and name HA ) (resid 331 and name HD# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 331 and name HA ) (resid 334 and name HB# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 331 and name HA ) (resid 334 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 331 and name HD# ) (resid 332 and name HN ) 0.000 0.000 4.610 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 332 and name HN ) (resid 332 and name HD# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 333 and name HG2 ) (resid 337 and name HG# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 333 and name HG1 ) (resid 334 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 333 and name HG1 ) (resid 337 and name HG# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 334 and name HN ) (resid 334 and name HD# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 334 and name HA ) (resid 334 and name HD# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 334 and name HA ) (resid 337 and name HG# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 334 and name HD# ) (resid 335 and name HN ) 0.000 0.000 4.090 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 334 and name HD# ) (resid 337 and name HN ) 0.000 0.000 5.330 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 334 and name HD# ) (resid 337 and name HG# ) 0.000 0.000 4.890 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 334 and name HD# ) (resid 337 and name HE21 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 334 and name HD# ) (resid 337 and name HE22 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 337 and name HN ) (resid 337 and name HG# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 337 and name HA ) (resid 337 and name HG# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 337 and name HG# ) (resid 338 and name HN ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 337 and name HG# ) (resid 340 and name HG# ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 338 and name HN ) (resid 339 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 338 and name HD1 ) (resid 339 and name HD# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 338 and name HD1 ) (resid 352 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 338 and name HE3 ) (resid 339 and name HD# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 338 and name HE1 ) (resid 339 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 338 and name HZ3 ) (resid 339 and name HD# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 338 and name HZ2 ) (resid 339 and name HD# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 338 and name HH2 ) (resid 339 and name HD# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 339 and name HN ) (resid 339 and name HD# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 339 and name HA ) (resid 339 and name HD# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 339 and name HA ) (resid 352 and name HD# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 339 and name HD# ) (resid 349 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HD# ) (resid 349 and name HA ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HD# ) (resid 349 and name HG1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HD# ) (resid 349 and name HE# ) 0.000 0.000 3.340 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 339 and name HD# ) (resid 352 and name HN ) 0.000 0.000 4.850 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HD# ) (resid 352 and name HA ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HD# ) (resid 352 and name HB2 ) 0.000 0.000 4.700 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HD# ) (resid 352 and name HB1 ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HD# ) (resid 352 and name HG ) 0.000 0.000 5.090 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 339 and name HD# ) (resid 352 and name HD# ) 0.000 0.000 3.310 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 340 and name HN ) (resid 343 and name HG# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 340 and name HB2 ) (resid 344 and name HG# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 342 and name HN ) (resid 343 and name HG# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 342 and name HA ) (resid 342 and name HG# ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 342 and name HG# ) (resid 343 and name HN ) 0.000 0.000 4.620 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 342 and name HG# ) (resid 343 and name HG# ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 343 and name HG# ) (resid 344 and name HG# ) 0.000 0.000 4.230 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 343 and name HG# ) (resid 345 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 344 and name HN ) (resid 344 and name HG# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 344 and name HA ) (resid 344 and name HG# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 344 and name HG# ) (resid 345 and name HN ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 344 and name HD# ) (resid 348 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 344 and name HD# ) (resid 349 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 344 and name HD# ) (resid 349 and name HE# ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 344 and name HD# ) (resid 352 and name HD# ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 345 and name HA ) (resid 346 and name HE# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 345 and name HB# ) (resid 346 and name HN ) 0.000 0.000 4.290 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 345 and name HB# ) (resid 347 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 345 and name HB# ) (resid 348 and name HN ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 346 and name HN ) (resid 346 and name HG# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 346 and name HA ) (resid 350 and name HD# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 346 and name HB2 ) (resid 346 and name HE# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 346 and name HB2 ) (resid 350 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 346 and name HB1 ) (resid 350 and name HD# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 346 and name HG# ) (resid 347 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 346 and name HD# ) (resid 350 and name HD# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 346 and name HE# ) (resid 347 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 347 and name HN ) (resid 347 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 347 and name HN ) (resid 350 and name HD# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 347 and name HA ) (resid 347 and name HG# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 347 and name HB# ) (resid 348 and name HN ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 347 and name HG# ) (resid 348 and name HN ) 0.000 0.000 3.870 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 349 and name HA ) (resid 352 and name HD# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 350 and name HN ) (resid 350 and name HD# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 350 and name HN ) (resid 353 and name HD# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 350 and name HA ) (resid 350 and name HD# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 350 and name HA ) (resid 353 and name HD# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 350 and name HB# ) (resid 350 and name HD# ) 0.000 0.000 2.680 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 350 and name HD# ) (resid 351 and name HN ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 351 and name HN ) (resid 351 and name HG# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 351 and name HN ) (resid 354 and name HG# ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 351 and name HA ) (resid 354 and name HG# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 351 and name HB# ) (resid 354 and name HG# ) 0.000 0.000 5.290 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 351 and name HG# ) (resid 352 and name HD# ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 352 and name HN ) (resid 352 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 352 and name HA ) (resid 352 and name HD# ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 352 and name HD# ) (resid 353 and name HN ) 0.000 0.000 4.520 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 353 and name HA ) (resid 353 and name HD# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 353 and name HD# ) (resid 354 and name HN ) 0.000 0.000 4.310 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 353 and name HD# ) (resid 356 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 353 and name HD# ) (resid 357 and name HN ) 0.000 0.000 4.780 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 354 and name HN ) (resid 354 and name HG# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 354 and name HG# ) (resid 355 and name HN ) 0.000 0.000 4.190 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 354 and name HG# ) (resid 357 and name HN ) 0.000 0.000 4.670 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 354 and name HG# ) (resid 358 and name HN ) 0.000 0.000 5.100 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 354 and name HG# ) (resid 378 and name HA ) 0.000 0.000 5.040 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 354 and name HG# ) (resid 378 and name HB2 ) 0.000 0.000 4.590 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 354 and name HG# ) (resid 378 and name HB1 ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 354 and name HG# ) (resid 378 and name HG2 ) 0.000 0.000 4.020 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 354 and name HG# ) (resid 378 and name HG1 ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HN ) (resid 355 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 355 and name HA ) (resid 355 and name HD# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 355 and name HD# ) (resid 356 and name HN ) 0.000 0.000 4.180 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HD# ) (resid 358 and name HB1 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HD# ) (resid 376 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HD# ) (resid 376 and name HA1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HD# ) (resid 376 and name HA1 ) 0.000 0.000 5.400 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HD# ) (resid 377 and name HN ) 0.000 0.000 4.050 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HD# ) (resid 377 and name HA ) 0.000 0.000 4.430 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HD# ) (resid 378 and name HA ) 0.000 0.000 3.910 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HD# ) (resid 378 and name HB2 ) 0.000 0.000 4.710 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HD# ) (resid 378 and name HB1 ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HD# ) (resid 378 and name HD2 ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HD# ) (resid 378 and name HD1 ) 0.000 0.000 5.240 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HD# ) (resid 380 and name HN ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HD# ) (resid 381 and name HN ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 355 and name HD# ) (resid 381 and name HB# ) 0.000 0.000 3.360 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 355 and name HD# ) (resid 382 and name HN ) 0.000 0.000 5.160 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 356 and name HN ) (resid 359 and name HD# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 357 and name HE2# ) (resid 360 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 357 and name HE2# ) (resid 361 and name HA ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 358 and name HD# ) (resid 359 and name HD# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 358 and name HD# ) (resid 362 and name HD# ) 0.000 0.000 4.250 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 358 and name HD# ) (resid 385 and name HG# ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 358 and name HE# ) (resid 359 and name HD# ) 0.000 0.000 5.100 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 358 and name HE# ) (resid 362 and name HD# ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 358 and name HE# ) (resid 385 and name HG# ) 0.000 0.000 3.960 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 358 and name HZ ) (resid 362 and name HD# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 358 and name HZ ) (resid 385 and name HG# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 359 and name HN ) (resid 359 and name HD# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 359 and name HN ) (resid 362 and name HD# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 359 and name HA ) (resid 359 and name HD# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 359 and name HA ) (resid 362 and name HD# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 359 and name HB2 ) (resid 362 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 359 and name HB1 ) (resid 362 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 359 and name HG ) (resid 362 and name HD# ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 359 and name HD# ) (resid 362 and name HD# ) 0.000 0.000 3.530 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 359 and name HD# ) (resid 367 and name HG1 ) 0.000 0.000 4.040 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HD# ) (resid 371 and name HA ) 0.000 0.000 4.390 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HD# ) (resid 371 and name HE21 ) 0.000 0.000 4.750 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HD# ) (resid 375 and name HG1 ) 0.000 0.000 4.320 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HD# ) (resid 376 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HD# ) (resid 378 and name HA ) 0.000 0.000 4.340 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 359 and name HD# ) (resid 381 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 360 and name HN ) (resid 362 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 361 and name HB# ) (resid 362 and name HD# ) 0.000 0.000 4.970 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 362 and name HN ) (resid 362 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 362 and name HA ) (resid 362 and name HD# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 362 and name HB1 ) (resid 362 and name HD# ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 362 and name HG ) (resid 385 and name HG# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD# ) (resid 363 and name HG2 ) 0.000 0.000 5.120 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD# ) (resid 363 and name HG1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD# ) (resid 363 and name HD2 ) 0.000 0.000 4.170 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD# ) (resid 363 and name HD1 ) 0.000 0.000 4.410 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD# ) (resid 366 and name HB ) 0.000 0.000 4.670 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD# ) (resid 366 and name HG2# ) 0.000 0.000 3.170 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD# ) (resid 366 and name HG11 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD# ) (resid 366 and name HD1# ) 0.000 0.000 3.950 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 3 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD# ) (resid 367 and name HN ) 0.000 0.000 4.770 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD# ) (resid 367 and name HA ) 0.000 0.000 4.130 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD# ) (resid 367 and name HB2 ) 0.000 0.000 4.050 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD# ) (resid 367 and name HB1 ) 0.000 0.000 5.400 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD# ) (resid 367 and name HG2 ) 0.000 0.000 5.130 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD# ) (resid 367 and name HG1 ) 0.000 0.000 4.420 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD# ) (resid 367 and name HE22 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD# ) (resid 368 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD# ) (resid 370 and name HN ) 0.000 0.000 5.240 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD# ) (resid 370 and name HA ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD# ) (resid 370 and name HB ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD# ) (resid 370 and name HG# ) 0.000 0.000 3.490 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD# ) (resid 371 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 362 and name HD# ) (resid 385 and name HG# ) 0.000 0.000 3.100 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 366 and name HN ) (resid 388 and name HD# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 366 and name HA ) (resid 369 and name HB# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 366 and name HA ) (resid 369 and name HG# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 366 and name HG2# ) (resid 385 and name HG# ) 0.000 0.000 3.570 SELRPN: 3 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 369 and name HB# ) (resid 369 and name HG# ) 0.000 0.000 2.360 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 369 and name HB# ) (resid 388 and name HD# ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 369 and name HG# ) (resid 388 and name HD# ) 0.000 0.000 3.070 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 369 and name HD# ) (resid 388 and name HD# ) 0.000 0.000 3.520 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 370 and name HG# ) (resid 374 and name HD# ) 0.000 0.000 3.520 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 371 and name HA ) (resid 374 and name HD# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 374 and name HA ) (resid 374 and name HD# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 374 and name HB# ) (resid 374 and name HD# ) 0.000 0.000 3.320 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 377 and name HB# ) (resid 379 and name HN ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 377 and name HB# ) (resid 380 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 377 and name HB# ) (resid 380 and name HB# ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 381 and name HA ) (resid 385 and name HG# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 382 and name HA ) (resid 385 and name HG# ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 385 and name HN ) (resid 385 and name HG# ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 385 and name HA ) (resid 388 and name HB# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 385 and name HA ) (resid 388 and name HD# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 385 and name HG# ) (resid 386 and name HN ) 0.000 0.000 4.000 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 385 and name HG# ) (resid 386 and name HA ) 0.000 0.000 4.640 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 385 and name HG# ) (resid 386 and name HB2 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 385 and name HG# ) (resid 389 and name HD# ) 0.000 0.000 4.190 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 387 and name HN ) (resid 388 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 388 and name HN ) (resid 388 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 388 and name HN ) (resid 388 and name HD# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 388 and name HA ) (resid 388 and name HD# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 388 and name HB# ) (resid 388 and name HD# ) 0.000 0.000 2.720 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 6 atoms have been selected out of 7192 NOE>assign (resid 388 and name HD# ) (resid 389 and name HN ) 0.000 0.000 4.950 SELRPN: 6 atoms have been selected out of 7192 SELRPN: 1 atoms have been selected out of 7192 NOE>assign (resid 390 and name HB# ) (resid 390 and name HD# ) 0.000 0.000 2.960 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 391 and name HN ) (resid 391 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 NOE>assign (resid 391 and name HN ) (resid 392 and name HD# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 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/francis/znf42/9valid/160b-dup/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -27 19 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 97 PRO PSI 132.2 154.9 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 98 PRO PSI -46.0 -28.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 99 GLU PHI -76.0 -56.0 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -26 29 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: #second molecule DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 306 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 319 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 319 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 323 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 324 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 338 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 341 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 344 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 344 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 361 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi #397 and name n ) SELRPN: 0 atoms have been selected out of 7192 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #397 and name ca ) SELRPN: 0 atoms have been selected out of 7192 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #397 and name c ) SELRPN: 0 atoms have been selected out of 7192 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi 1 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 143.55 11.35 2 DIHEDRAL>assign SELRPN> (segi " " and resi #398 and name n ) SELRPN: 0 atoms have been selected out of 7192 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #398 and name ca ) SELRPN: 0 atoms have been selected out of 7192 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #398 and name c ) SELRPN: 0 atoms have been selected out of 7192 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi 1 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -37 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi -1 and name c ) SELRPN: 0 atoms have been selected out of 7192 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #399 and name n ) SELRPN: 0 atoms have been selected out of 7192 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #399 and name ca ) SELRPN: 0 atoms have been selected out of 7192 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #399 and name c ) SELRPN: 0 atoms have been selected out of 7192 %CSTRAN-ERR: selection has to contain exactly one atom. force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 365 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 373 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 375 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 377 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 378 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7192 SELRPN> (segi " " and resi 389 and name n ) SELRPN: 1 atoms have been selected out of 7192 force-constant= 1 -26 29 2 DIHEDRAL> scale = 200 DIHEDRAL>end X-PLOR> X-PLOR>#{ncs constraints for symmetric dimer} %X-PLOR-ERR: unrecognized command: #{ncs constraints for symmetric dimer} ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ X-PLOR> X-PLOR>#evaluate ($kncs=0.1) %X-PLOR-ERR: unrecognized command: #evaluate ^^^^^^^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($ ^ %WDSUB-ERR: symbol not found: #evaluate ($kncs= ^^^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs= ^^^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs=0 ^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs=0.1) ^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs=0.1) ^ X-PLOR>#ncs restraints %X-PLOR-ERR: unrecognized command: #ncs ^^^^ RESTraints> RESTraints>#initialize %RSTRAN-ERR: Unkown Restraints Option.: #initialize ^^^^^^^^^^^ X-PLOR>#group %X-PLOR-ERR: unrecognized command: #group ^^^^^^ X-PLOR>#equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88) %X-PLOR-ERR: unrecognized command: #equi ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (r ^ %X-PLOR-ERR: unrecognized command: #equi (resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6: ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:1 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:5 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:6 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:7 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:8 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88) ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88) ^ X-PLOR>#equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388) %X-PLOR-ERR: unrecognized command: #equi ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (r ^ %X-PLOR-ERR: unrecognized command: #equi (resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388) ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388) ^ X-PLOR>#weight = $kncs %X-PLOR-ERR: unrecognized command: #weight ^^^^^^^ %X-PLOR-ERR: unrecognized command: #weight = ^ %WDSUB-ERR: symbol not found: #weight = $kncs ^^^^^ %X-PLOR-ERR: unrecognized command: #weight = $kncs ^^^^^ X-PLOR>#end %X-PLOR-ERR: unrecognized command: #end ^^^^ X-PLOR>#? %X-PLOR-ERR: unrecognized command: #? ^^ X-PLOR>#end %X-PLOR-ERR: unrecognized command: #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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4251 atoms have been selected out of 7192 SELRPN: 4251 atoms have been selected out of 7192 SELRPN: 4251 atoms have been selected out of 7192 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 2941 atoms have been selected out of 7192 SELRPN: 2941 atoms have been selected out of 7192 SELRPN: 2941 atoms have been selected out of 7192 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 2941 atoms have been selected out of 7192 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12753 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20716 exclusions, 7575 interactions(1-4) and 13141 GB exclusions NBONDS: found 757855 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14683.542 grad(E)=9.925 E(BOND)=3.140 E(ANGL)=6.720 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=815.044 E(ELEC)=-16864.145 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-14774.002 grad(E)=8.589 E(BOND)=6.939 E(ANGL)=12.425 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=806.731 E(ELEC)=-16955.797 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-14946.788 grad(E)=7.690 E(BOND)=110.497 E(ANGL)=162.413 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=772.935 E(ELEC)=-17348.332 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15143.467 grad(E)=6.206 E(BOND)=254.851 E(ANGL)=73.334 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=746.229 E(ELEC)=-17573.580 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-15232.175 grad(E)=6.662 E(BOND)=534.691 E(ANGL)=17.232 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=716.132 E(ELEC)=-17855.929 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-15509.915 grad(E)=6.105 E(BOND)=583.286 E(ANGL)=20.970 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=715.541 E(ELEC)=-18185.411 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-15680.758 grad(E)=8.402 E(BOND)=933.272 E(ANGL)=47.604 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=733.850 E(ELEC)=-18751.182 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-16122.654 grad(E)=11.140 E(BOND)=751.734 E(ANGL)=110.851 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=790.016 E(ELEC)=-19130.955 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16122.707 grad(E)=11.043 E(BOND)=751.960 E(ANGL)=107.578 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=788.989 E(ELEC)=-19126.933 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-16588.215 grad(E)=8.951 E(BOND)=710.927 E(ANGL)=104.473 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=855.706 E(ELEC)=-19615.020 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-16590.599 grad(E)=8.517 E(BOND)=703.261 E(ANGL)=85.363 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=848.911 E(ELEC)=-19583.833 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-16762.756 grad(E)=6.981 E(BOND)=433.728 E(ANGL)=62.930 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=836.534 E(ELEC)=-19451.647 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-16770.004 grad(E)=6.134 E(BOND)=466.046 E(ANGL)=43.946 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=838.214 E(ELEC)=-19473.910 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-16849.999 grad(E)=5.413 E(BOND)=367.073 E(ANGL)=22.259 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=834.647 E(ELEC)=-19429.677 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16870.595 grad(E)=6.006 E(BOND)=308.491 E(ANGL)=26.181 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=832.198 E(ELEC)=-19393.165 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-16945.003 grad(E)=6.458 E(BOND)=233.050 E(ANGL)=121.846 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=816.381 E(ELEC)=-19471.979 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-16947.721 grad(E)=5.968 E(BOND)=242.278 E(ANGL)=95.216 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=818.612 E(ELEC)=-19459.526 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17067.430 grad(E)=5.719 E(BOND)=189.536 E(ANGL)=90.563 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=809.268 E(ELEC)=-19512.496 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-17181.132 grad(E)=7.252 E(BOND)=199.210 E(ANGL)=94.769 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=801.768 E(ELEC)=-19632.579 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758105 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-17433.618 grad(E)=7.819 E(BOND)=361.956 E(ANGL)=58.420 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=768.807 E(ELEC)=-19978.499 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-17435.386 grad(E)=8.157 E(BOND)=386.194 E(ANGL)=65.080 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=767.595 E(ELEC)=-20009.954 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-17530.808 grad(E)=7.775 E(BOND)=780.996 E(ANGL)=81.138 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=728.406 E(ELEC)=-20477.047 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-17593.379 grad(E)=5.531 E(BOND)=582.722 E(ANGL)=26.138 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=739.919 E(ELEC)=-20297.856 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-17642.751 grad(E)=5.188 E(BOND)=517.722 E(ANGL)=25.358 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=734.646 E(ELEC)=-20276.175 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-17677.893 grad(E)=5.714 E(BOND)=444.457 E(ANGL)=33.373 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=725.838 E(ELEC)=-20237.261 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-17740.494 grad(E)=6.922 E(BOND)=358.822 E(ANGL)=83.091 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=733.529 E(ELEC)=-20271.635 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-17745.666 grad(E)=6.118 E(BOND)=373.001 E(ANGL)=58.511 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=731.287 E(ELEC)=-20264.164 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-17844.472 grad(E)=5.818 E(BOND)=329.380 E(ANGL)=66.038 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=750.775 E(ELEC)=-20346.364 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-17870.028 grad(E)=6.497 E(BOND)=331.054 E(ANGL)=88.612 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=775.169 E(ELEC)=-20420.561 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-17898.832 grad(E)=8.207 E(BOND)=305.766 E(ANGL)=81.411 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=790.420 E(ELEC)=-20432.127 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-17939.483 grad(E)=5.626 E(BOND)=309.624 E(ANGL)=39.365 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=782.779 E(ELEC)=-20426.949 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-18002.927 grad(E)=5.209 E(BOND)=328.698 E(ANGL)=33.415 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=788.935 E(ELEC)=-20509.674 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-18076.689 grad(E)=6.228 E(BOND)=472.124 E(ANGL)=53.650 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=818.128 E(ELEC)=-20776.289 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-18080.225 grad(E)=5.730 E(BOND)=437.979 E(ANGL)=43.883 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=811.998 E(ELEC)=-20729.783 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758654 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0011 ----------------------- | Etotal =-18149.997 grad(E)=7.290 E(BOND)=594.538 E(ANGL)=81.225 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=857.501 E(ELEC)=-21038.960 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0003 ----------------------- | Etotal =-18165.732 grad(E)=6.033 E(BOND)=528.502 E(ANGL)=51.585 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=839.809 E(ELEC)=-20941.327 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-18287.622 grad(E)=5.310 E(BOND)=445.576 E(ANGL)=28.353 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=874.259 E(ELEC)=-20991.509 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-18302.766 grad(E)=6.014 E(BOND)=427.344 E(ANGL)=35.853 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=896.580 E(ELEC)=-21018.242 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0009 ----------------------- | Etotal =-18155.976 grad(E)=10.527 E(BOND)=590.138 E(ANGL)=230.460 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=1002.212 E(ELEC)=-21334.485 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-18340.885 grad(E)=5.801 E(BOND)=451.202 E(ANGL)=52.175 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=927.259 E(ELEC)=-21127.220 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 7192 X-PLOR> vector do (refx=x) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (refy=y) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (refz=z) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2894 atoms have been selected out of 7192 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 7192 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 7192 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 7192 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 7192 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 7192 SELRPN: 0 atoms have been selected out of 7192 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 21576 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20716 exclusions, 7575 interactions(1-4) and 13141 GB exclusions NBONDS: found 758831 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 =-18340.885 grad(E)=5.801 E(BOND)=451.202 E(ANGL)=52.175 | | E(DIHE)=1192.737 E(IMPR)=0.018 E(VDW )=927.259 E(ELEC)=-21127.220 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=157.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18350.693 grad(E)=5.582 E(BOND)=447.999 E(ANGL)=50.148 | | E(DIHE)=1192.467 E(IMPR)=0.018 E(VDW )=924.370 E(ELEC)=-21127.626 | | E(HARM)=0.001 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=156.464 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18421.674 grad(E)=4.043 E(BOND)=429.106 E(ANGL)=38.203 | | E(DIHE)=1190.036 E(IMPR)=0.062 E(VDW )=898.707 E(ELEC)=-21131.268 | | E(HARM)=0.096 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=150.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18470.869 grad(E)=4.959 E(BOND)=439.507 E(ANGL)=45.459 | | E(DIHE)=1185.757 E(IMPR)=0.330 E(VDW )=854.619 E(ELEC)=-21137.702 | | E(HARM)=0.650 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=139.077 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-18630.356 grad(E)=3.823 E(BOND)=399.487 E(ANGL)=57.907 | | E(DIHE)=1179.473 E(IMPR)=2.015 E(VDW )=788.334 E(ELEC)=-21178.252 | | E(HARM)=2.157 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=116.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-18770.691 grad(E)=6.025 E(BOND)=425.525 E(ANGL)=132.379 | | E(DIHE)=1166.935 E(IMPR)=10.767 E(VDW )=663.313 E(ELEC)=-21263.537 | | E(HARM)=10.018 E(CDIH)=6.411 E(NCS )=0.000 E(NOE )=77.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-18919.672 grad(E)=9.018 E(BOND)=420.346 E(ANGL)=316.064 | | E(DIHE)=1153.436 E(IMPR)=41.816 E(VDW )=520.325 E(ELEC)=-21464.016 | | E(HARM)=35.778 E(CDIH)=17.506 E(NCS )=0.000 E(NOE )=39.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0003 ----------------------- | Etotal =-18971.439 grad(E)=5.644 E(BOND)=355.537 E(ANGL)=236.867 | | E(DIHE)=1157.234 E(IMPR)=29.182 E(VDW )=562.761 E(ELEC)=-21397.823 | | E(HARM)=25.005 E(CDIH)=10.248 E(NCS )=0.000 E(NOE )=49.551 | | 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= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-19134.062 grad(E)=4.526 E(BOND)=329.580 E(ANGL)=280.463 | | E(DIHE)=1149.008 E(IMPR)=49.827 E(VDW )=500.416 E(ELEC)=-21535.041 | | E(HARM)=44.518 E(CDIH)=12.850 E(NCS )=0.000 E(NOE )=34.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-19134.403 grad(E)=4.340 E(BOND)=325.503 E(ANGL)=277.310 | | E(DIHE)=1149.324 E(IMPR)=48.808 E(VDW )=502.836 E(ELEC)=-21529.079 | | E(HARM)=43.506 E(CDIH)=12.521 E(NCS )=0.000 E(NOE )=34.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-19233.408 grad(E)=3.778 E(BOND)=388.418 E(ANGL)=291.204 | | E(DIHE)=1145.333 E(IMPR)=55.489 E(VDW )=479.693 E(ELEC)=-21682.413 | | E(HARM)=54.306 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=30.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-19233.859 grad(E)=4.012 E(BOND)=398.248 E(ANGL)=293.021 | | E(DIHE)=1145.058 E(IMPR)=56.004 E(VDW )=478.146 E(ELEC)=-21693.479 | | E(HARM)=55.175 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=30.318 | | 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= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-19330.904 grad(E)=3.338 E(BOND)=479.129 E(ANGL)=257.132 | | E(DIHE)=1144.105 E(IMPR)=56.461 E(VDW )=461.134 E(ELEC)=-21825.603 | | E(HARM)=64.741 E(CDIH)=1.401 E(NCS )=0.000 E(NOE )=30.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-19333.737 grad(E)=3.849 E(BOND)=508.238 E(ANGL)=252.551 | | E(DIHE)=1143.946 E(IMPR)=56.661 E(VDW )=458.014 E(ELEC)=-21852.315 | | E(HARM)=66.939 E(CDIH)=1.494 E(NCS )=0.000 E(NOE )=30.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-19407.202 grad(E)=4.240 E(BOND)=549.836 E(ANGL)=209.321 | | E(DIHE)=1144.566 E(IMPR)=52.733 E(VDW )=450.736 E(ELEC)=-21929.967 | | E(HARM)=78.755 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=34.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-19410.119 grad(E)=3.547 E(BOND)=532.268 E(ANGL)=213.201 | | E(DIHE)=1144.417 E(IMPR)=53.239 E(VDW )=451.682 E(ELEC)=-21917.245 | | E(HARM)=76.580 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=33.984 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-19488.438 grad(E)=3.153 E(BOND)=490.715 E(ANGL)=202.618 | | E(DIHE)=1145.394 E(IMPR)=48.938 E(VDW )=450.704 E(ELEC)=-21951.909 | | E(HARM)=85.367 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=37.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-19492.361 grad(E)=3.818 E(BOND)=490.853 E(ANGL)=204.169 | | E(DIHE)=1145.744 E(IMPR)=48.014 E(VDW )=450.776 E(ELEC)=-21961.602 | | E(HARM)=88.195 E(CDIH)=2.498 E(NCS )=0.000 E(NOE )=38.993 | | 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= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-19569.118 grad(E)=3.206 E(BOND)=394.390 E(ANGL)=195.329 | | E(DIHE)=1147.899 E(IMPR)=44.200 E(VDW )=452.534 E(ELEC)=-21952.758 | | E(HARM)=101.738 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=44.685 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-19569.427 grad(E)=3.028 E(BOND)=396.696 E(ANGL)=194.842 | | E(DIHE)=1147.754 E(IMPR)=44.344 E(VDW )=452.317 E(ELEC)=-21953.299 | | E(HARM)=100.828 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=44.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-19611.231 grad(E)=3.222 E(BOND)=353.260 E(ANGL)=180.667 | | E(DIHE)=1147.530 E(IMPR)=42.785 E(VDW )=455.583 E(ELEC)=-21948.230 | | E(HARM)=109.305 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=45.810 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-19611.536 grad(E)=2.995 E(BOND)=353.833 E(ANGL)=181.273 | | E(DIHE)=1147.545 E(IMPR)=42.877 E(VDW )=455.271 E(ELEC)=-21948.632 | | E(HARM)=108.589 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=45.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-19668.187 grad(E)=2.630 E(BOND)=345.120 E(ANGL)=173.874 | | E(DIHE)=1146.394 E(IMPR)=42.398 E(VDW )=459.094 E(ELEC)=-21998.992 | | E(HARM)=116.789 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=45.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-19678.178 grad(E)=3.617 E(BOND)=356.733 E(ANGL)=174.944 | | E(DIHE)=1145.731 E(IMPR)=42.384 E(VDW )=462.219 E(ELEC)=-22030.806 | | E(HARM)=122.639 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=44.995 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-19748.024 grad(E)=3.257 E(BOND)=379.973 E(ANGL)=172.965 | | E(DIHE)=1144.255 E(IMPR)=43.127 E(VDW )=472.338 E(ELEC)=-22148.449 | | E(HARM)=139.472 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=43.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-19748.126 grad(E)=3.363 E(BOND)=382.635 E(ANGL)=173.508 | | E(DIHE)=1144.205 E(IMPR)=43.184 E(VDW )=472.824 E(ELEC)=-22153.142 | | E(HARM)=140.220 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=43.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-19798.416 grad(E)=3.328 E(BOND)=422.468 E(ANGL)=168.353 | | E(DIHE)=1140.996 E(IMPR)=43.881 E(VDW )=481.503 E(ELEC)=-22256.394 | | E(HARM)=156.392 E(CDIH)=3.684 E(NCS )=0.000 E(NOE )=40.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-19798.995 grad(E)=3.056 E(BOND)=414.696 E(ANGL)=167.768 | | E(DIHE)=1141.290 E(IMPR)=43.782 E(VDW )=480.533 E(ELEC)=-22246.420 | | E(HARM)=154.711 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=40.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-19850.110 grad(E)=2.921 E(BOND)=451.484 E(ANGL)=177.553 | | E(DIHE)=1137.730 E(IMPR)=45.943 E(VDW )=473.339 E(ELEC)=-22344.868 | | E(HARM)=169.274 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=36.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-19850.123 grad(E)=2.967 E(BOND)=452.662 E(ANGL)=177.860 | | E(DIHE)=1137.676 E(IMPR)=45.982 E(VDW )=473.240 E(ELEC)=-22346.440 | | E(HARM)=169.520 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=36.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-19909.282 grad(E)=2.496 E(BOND)=464.488 E(ANGL)=192.176 | | E(DIHE)=1135.298 E(IMPR)=49.502 E(VDW )=476.298 E(ELEC)=-22450.932 | | E(HARM)=188.626 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=33.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-19912.558 grad(E)=3.122 E(BOND)=477.482 E(ANGL)=199.703 | | E(DIHE)=1134.636 E(IMPR)=50.719 E(VDW )=477.617 E(ELEC)=-22482.022 | | E(HARM)=194.721 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=32.095 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-19986.038 grad(E)=2.800 E(BOND)=444.828 E(ANGL)=214.154 | | E(DIHE)=1129.996 E(IMPR)=57.361 E(VDW )=472.106 E(ELEC)=-22558.243 | | E(HARM)=222.566 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=28.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-19988.464 grad(E)=3.345 E(BOND)=446.496 E(ANGL)=220.224 | | E(DIHE)=1129.043 E(IMPR)=59.053 E(VDW )=471.408 E(ELEC)=-22574.865 | | E(HARM)=229.124 E(CDIH)=3.224 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-20049.052 grad(E)=3.606 E(BOND)=405.570 E(ANGL)=267.180 | | E(DIHE)=1122.658 E(IMPR)=70.704 E(VDW )=460.855 E(ELEC)=-22675.262 | | E(HARM)=270.695 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=25.095 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-20051.848 grad(E)=2.924 E(BOND)=403.772 E(ANGL)=256.372 | | E(DIHE)=1123.717 E(IMPR)=68.497 E(VDW )=462.236 E(ELEC)=-22657.882 | | E(HARM)=263.077 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=25.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-20098.839 grad(E)=2.653 E(BOND)=396.557 E(ANGL)=284.350 | | E(DIHE)=1121.185 E(IMPR)=75.895 E(VDW )=464.185 E(ELEC)=-22761.657 | | E(HARM)=294.015 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=24.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-20098.877 grad(E)=2.579 E(BOND)=395.758 E(ANGL)=283.340 | | E(DIHE)=1121.253 E(IMPR)=75.678 E(VDW )=464.097 E(ELEC)=-22758.771 | | E(HARM)=293.117 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=24.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-20144.764 grad(E)=2.175 E(BOND)=403.673 E(ANGL)=280.755 | | E(DIHE)=1119.438 E(IMPR)=79.413 E(VDW )=463.440 E(ELEC)=-22834.912 | | E(HARM)=317.924 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=24.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-20148.113 grad(E)=2.791 E(BOND)=415.874 E(ANGL)=282.078 | | E(DIHE)=1118.820 E(IMPR)=80.824 E(VDW )=463.581 E(ELEC)=-22861.877 | | E(HARM)=327.125 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=24.212 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 21576 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20475.238 grad(E)=2.866 E(BOND)=415.874 E(ANGL)=282.078 | | E(DIHE)=1118.820 E(IMPR)=80.824 E(VDW )=463.581 E(ELEC)=-22861.877 | | E(HARM)=0.000 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=24.212 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-20484.328 grad(E)=2.373 E(BOND)=410.236 E(ANGL)=281.343 | | E(DIHE)=1118.710 E(IMPR)=80.648 E(VDW )=463.209 E(ELEC)=-22863.720 | | E(HARM)=0.004 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=24.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-20502.689 grad(E)=2.035 E(BOND)=404.975 E(ANGL)=279.928 | | E(DIHE)=1118.219 E(IMPR)=79.887 E(VDW )=461.610 E(ELEC)=-22872.001 | | E(HARM)=0.118 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=23.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-20523.744 grad(E)=1.477 E(BOND)=404.514 E(ANGL)=271.181 | | E(DIHE)=1118.079 E(IMPR)=78.706 E(VDW )=460.224 E(ELEC)=-22881.322 | | E(HARM)=0.273 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=23.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-20531.624 grad(E)=2.137 E(BOND)=415.787 E(ANGL)=264.084 | | E(DIHE)=1117.943 E(IMPR)=77.545 E(VDW )=458.857 E(ELEC)=-22891.538 | | E(HARM)=0.610 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=23.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-20563.073 grad(E)=2.194 E(BOND)=425.054 E(ANGL)=246.167 | | E(DIHE)=1118.751 E(IMPR)=75.431 E(VDW )=457.766 E(ELEC)=-22915.683 | | E(HARM)=1.840 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=24.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-20563.289 grad(E)=2.380 E(BOND)=427.574 E(ANGL)=245.159 | | E(DIHE)=1118.831 E(IMPR)=75.289 E(VDW )=457.709 E(ELEC)=-22917.846 | | E(HARM)=1.997 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=24.570 | | 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= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-20598.912 grad(E)=1.973 E(BOND)=429.475 E(ANGL)=243.557 | | E(DIHE)=1118.666 E(IMPR)=74.332 E(VDW )=453.650 E(ELEC)=-22952.479 | | E(HARM)=4.607 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=26.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-20599.485 grad(E)=2.231 E(BOND)=432.642 E(ANGL)=244.473 | | E(DIHE)=1118.659 E(IMPR)=74.289 E(VDW )=453.164 E(ELEC)=-22957.490 | | E(HARM)=5.104 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=26.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-20628.515 grad(E)=2.235 E(BOND)=428.820 E(ANGL)=251.655 | | E(DIHE)=1117.488 E(IMPR)=74.744 E(VDW )=449.898 E(ELEC)=-22991.638 | | E(HARM)=9.427 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=28.560 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-20628.720 grad(E)=2.057 E(BOND)=427.333 E(ANGL)=250.666 | | E(DIHE)=1117.572 E(IMPR)=74.678 E(VDW )=450.103 E(ELEC)=-22988.994 | | E(HARM)=9.030 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=28.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-20655.256 grad(E)=1.988 E(BOND)=413.331 E(ANGL)=251.653 | | E(DIHE)=1117.143 E(IMPR)=75.707 E(VDW )=451.857 E(ELEC)=-23009.780 | | E(HARM)=13.485 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=29.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-20655.382 grad(E)=2.126 E(BOND)=413.692 E(ANGL)=251.973 | | E(DIHE)=1117.114 E(IMPR)=75.795 E(VDW )=452.018 E(ELEC)=-23011.315 | | E(HARM)=13.863 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=30.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-20690.621 grad(E)=1.952 E(BOND)=406.442 E(ANGL)=258.983 | | E(DIHE)=1115.176 E(IMPR)=78.164 E(VDW )=451.868 E(ELEC)=-23053.020 | | E(HARM)=20.306 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=29.934 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-20694.642 grad(E)=2.697 E(BOND)=412.240 E(ANGL)=264.260 | | E(DIHE)=1114.284 E(IMPR)=79.374 E(VDW )=452.182 E(ELEC)=-23072.816 | | E(HARM)=23.947 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=29.923 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-20746.831 grad(E)=2.403 E(BOND)=410.893 E(ANGL)=280.785 | | E(DIHE)=1110.929 E(IMPR)=84.396 E(VDW )=452.427 E(ELEC)=-23154.622 | | E(HARM)=37.643 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=28.276 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-20753.170 grad(E)=3.329 E(BOND)=422.779 E(ANGL)=292.825 | | E(DIHE)=1109.339 E(IMPR)=87.130 E(VDW )=453.427 E(ELEC)=-23195.245 | | E(HARM)=45.826 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=27.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-20812.992 grad(E)=2.595 E(BOND)=420.399 E(ANGL)=319.382 | | E(DIHE)=1105.445 E(IMPR)=96.163 E(VDW )=461.082 E(ELEC)=-23319.069 | | E(HARM)=75.674 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=25.688 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-20813.012 grad(E)=2.643 E(BOND)=421.116 E(ANGL)=320.078 | | E(DIHE)=1105.375 E(IMPR)=96.349 E(VDW )=461.273 E(ELEC)=-23321.431 | | E(HARM)=76.321 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=25.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-20852.391 grad(E)=2.357 E(BOND)=432.601 E(ANGL)=331.047 | | E(DIHE)=1102.508 E(IMPR)=101.915 E(VDW )=466.387 E(ELEC)=-23412.163 | | E(HARM)=98.810 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=24.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-20852.482 grad(E)=2.472 E(BOND)=434.672 E(ANGL)=331.821 | | E(DIHE)=1102.369 E(IMPR)=102.210 E(VDW )=466.694 E(ELEC)=-23416.758 | | E(HARM)=100.036 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=24.352 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-20894.683 grad(E)=2.248 E(BOND)=449.003 E(ANGL)=338.466 | | E(DIHE)=1100.366 E(IMPR)=105.863 E(VDW )=474.285 E(ELEC)=-23510.189 | | E(HARM)=122.628 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=23.334 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-20896.878 grad(E)=2.804 E(BOND)=460.061 E(ANGL)=342.078 | | E(DIHE)=1099.823 E(IMPR)=106.997 E(VDW )=476.704 E(ELEC)=-23537.073 | | E(HARM)=129.635 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=23.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-20944.840 grad(E)=2.409 E(BOND)=463.711 E(ANGL)=345.954 | | E(DIHE)=1097.937 E(IMPR)=110.248 E(VDW )=492.376 E(ELEC)=-23643.988 | | E(HARM)=163.119 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=22.523 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-20945.091 grad(E)=2.588 E(BOND)=466.388 E(ANGL)=346.920 | | E(DIHE)=1097.800 E(IMPR)=110.533 E(VDW )=493.691 E(ELEC)=-23652.379 | | E(HARM)=165.939 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=22.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-20986.512 grad(E)=2.489 E(BOND)=458.170 E(ANGL)=348.203 | | E(DIHE)=1096.233 E(IMPR)=110.924 E(VDW )=507.739 E(ELEC)=-23731.957 | | E(HARM)=199.381 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=22.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-20986.536 grad(E)=2.549 E(BOND)=458.689 E(ANGL)=348.416 | | E(DIHE)=1096.196 E(IMPR)=110.942 E(VDW )=508.114 E(ELEC)=-23733.959 | | E(HARM)=200.270 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=22.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-21027.012 grad(E)=2.449 E(BOND)=443.717 E(ANGL)=346.237 | | E(DIHE)=1095.408 E(IMPR)=109.303 E(VDW )=524.802 E(ELEC)=-23806.396 | | E(HARM)=234.580 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=22.690 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-21027.012 grad(E)=2.443 E(BOND)=443.685 E(ANGL)=346.224 | | E(DIHE)=1095.410 E(IMPR)=109.306 E(VDW )=524.759 E(ELEC)=-23806.216 | | E(HARM)=234.491 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=22.688 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-21062.071 grad(E)=2.434 E(BOND)=435.856 E(ANGL)=340.946 | | E(DIHE)=1094.911 E(IMPR)=106.022 E(VDW )=540.488 E(ELEC)=-23872.781 | | E(HARM)=266.421 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=24.325 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-21062.154 grad(E)=2.322 E(BOND)=434.953 E(ANGL)=340.932 | | E(DIHE)=1094.931 E(IMPR)=106.154 E(VDW )=539.723 E(ELEC)=-23869.691 | | E(HARM)=264.876 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=24.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-21093.870 grad(E)=2.136 E(BOND)=437.258 E(ANGL)=324.355 | | E(DIHE)=1093.605 E(IMPR)=102.446 E(VDW )=550.063 E(ELEC)=-23921.281 | | E(HARM)=292.191 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=25.749 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-21093.874 grad(E)=2.160 E(BOND)=437.542 E(ANGL)=324.225 | | E(DIHE)=1093.591 E(IMPR)=102.410 E(VDW )=550.190 E(ELEC)=-23921.875 | | E(HARM)=292.518 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=25.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-21121.569 grad(E)=2.056 E(BOND)=443.599 E(ANGL)=310.800 | | E(DIHE)=1092.137 E(IMPR)=99.788 E(VDW )=561.757 E(ELEC)=-23975.520 | | E(HARM)=316.111 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=27.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-21121.572 grad(E)=2.075 E(BOND)=443.833 E(ANGL)=310.725 | | E(DIHE)=1092.124 E(IMPR)=99.768 E(VDW )=561.872 E(ELEC)=-23976.028 | | E(HARM)=316.343 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=27.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-21145.826 grad(E)=1.863 E(BOND)=447.292 E(ANGL)=304.293 | | E(DIHE)=1091.277 E(IMPR)=98.453 E(VDW )=576.690 E(ELEC)=-24034.310 | | E(HARM)=337.998 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=30.014 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-21145.877 grad(E)=1.783 E(BOND)=446.333 E(ANGL)=304.367 | | E(DIHE)=1091.310 E(IMPR)=98.496 E(VDW )=576.019 E(ELEC)=-24031.758 | | E(HARM)=337.018 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=29.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-21163.103 grad(E)=1.784 E(BOND)=448.154 E(ANGL)=297.256 | | E(DIHE)=1090.449 E(IMPR)=98.358 E(VDW )=584.301 E(ELEC)=-24065.610 | | E(HARM)=351.134 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=30.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-21163.113 grad(E)=1.743 E(BOND)=447.782 E(ANGL)=297.363 | | E(DIHE)=1090.469 E(IMPR)=98.357 E(VDW )=584.095 E(ELEC)=-24064.800 | | E(HARM)=350.787 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=30.911 | | E(COUP)=0.000 E(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 =-21183.702 grad(E)=1.539 E(BOND)=449.640 E(ANGL)=295.280 | | E(DIHE)=1089.110 E(IMPR)=98.900 E(VDW )=587.948 E(ELEC)=-24099.317 | | E(HARM)=362.548 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=30.613 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 7192 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 7192 atoms have been selected out of 7192 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2894 atoms have been selected out of 7192 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98474 3.61053 -12.99456 velocity [A/ps] : 0.00466 -0.00629 0.01489 ang. mom. [amu A/ps] : -28012.40120 92932.53400 -9748.78178 kin. ener. [Kcal/mol] : 0.12157 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98474 3.61053 -12.99456 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)=-19406.217 E(kin)=2140.034 temperature=99.825 | | Etotal =-21546.251 grad(E)=1.602 E(BOND)=449.640 E(ANGL)=295.280 | | E(DIHE)=1089.110 E(IMPR)=98.900 E(VDW )=587.948 E(ELEC)=-24099.317 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=30.613 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17402.469 E(kin)=1917.516 temperature=89.446 | | Etotal =-19319.986 grad(E)=16.325 E(BOND)=1104.767 E(ANGL)=797.751 | | E(DIHE)=1086.419 E(IMPR)=150.827 E(VDW )=521.919 E(ELEC)=-23722.848 | | E(HARM)=701.734 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=34.552 | | 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)=-18150.038 E(kin)=1820.663 temperature=84.928 | | Etotal =-19970.700 grad(E)=13.729 E(BOND)=868.761 E(ANGL)=670.783 | | E(DIHE)=1087.625 E(IMPR)=126.973 E(VDW )=624.607 E(ELEC)=-23916.432 | | E(HARM)=526.771 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=35.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=634.116 E(kin)=216.176 temperature=10.084 | | Etotal =512.197 grad(E)=2.306 E(BOND)=113.267 E(ANGL)=108.036 | | E(DIHE)=1.622 E(IMPR)=14.066 E(VDW )=56.969 E(ELEC)=148.501 | | E(HARM)=237.969 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=1.763 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17670.026 E(kin)=2145.741 temperature=100.091 | | Etotal =-19815.767 grad(E)=15.873 E(BOND)=879.044 E(ANGL)=787.165 | | E(DIHE)=1080.876 E(IMPR)=176.041 E(VDW )=697.947 E(ELEC)=-24099.473 | | E(HARM)=624.852 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=33.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17503.049 E(kin)=2196.435 temperature=102.456 | | Etotal =-19699.485 grad(E)=14.996 E(BOND)=929.053 E(ANGL)=740.743 | | E(DIHE)=1082.490 E(IMPR)=170.606 E(VDW )=600.267 E(ELEC)=-23950.149 | | E(HARM)=686.420 E(CDIH)=5.125 E(NCS )=0.000 E(NOE )=35.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.409 E(kin)=134.480 temperature=6.273 | | Etotal =163.583 grad(E)=1.384 E(BOND)=92.908 E(ANGL)=69.977 | | E(DIHE)=1.003 E(IMPR)=9.688 E(VDW )=54.507 E(ELEC)=137.879 | | E(HARM)=29.226 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=2.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17826.543 E(kin)=2008.549 temperature=93.692 | | Etotal =-19835.092 grad(E)=14.363 E(BOND)=898.907 E(ANGL)=705.763 | | E(DIHE)=1085.057 E(IMPR)=148.789 E(VDW )=612.437 E(ELEC)=-23933.290 | | E(HARM)=606.596 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=35.536 | | E(COUP)=0.000 E(CARB)=0.000 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)=556.833 E(kin)=260.211 temperature=12.138 | | Etotal =403.661 grad(E)=2.005 E(BOND)=107.886 E(ANGL)=97.508 | | E(DIHE)=2.900 E(IMPR)=24.936 E(VDW )=57.064 E(ELEC)=144.277 | | E(HARM)=187.386 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=2.136 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17670.623 E(kin)=2243.001 temperature=104.628 | | Etotal =-19913.624 grad(E)=13.963 E(BOND)=868.555 E(ANGL)=675.341 | | E(DIHE)=1091.264 E(IMPR)=168.342 E(VDW )=577.803 E(ELEC)=-23982.581 | | E(HARM)=643.489 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=39.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17670.130 E(kin)=2146.333 temperature=100.119 | | Etotal =-19816.463 grad(E)=14.644 E(BOND)=910.792 E(ANGL)=725.373 | | E(DIHE)=1084.508 E(IMPR)=175.185 E(VDW )=648.462 E(ELEC)=-24028.026 | | E(HARM)=627.369 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=34.257 | | 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)=16.386 E(kin)=113.573 temperature=5.298 | | Etotal =109.452 grad(E)=1.209 E(BOND)=80.444 E(ANGL)=50.097 | | E(DIHE)=2.836 E(IMPR)=4.813 E(VDW )=42.416 E(ELEC)=34.045 | | E(HARM)=12.576 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=2.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17774.405 E(kin)=2054.477 temperature=95.834 | | Etotal =-19828.883 grad(E)=14.456 E(BOND)=902.869 E(ANGL)=712.299 | | E(DIHE)=1084.874 E(IMPR)=157.588 E(VDW )=624.445 E(ELEC)=-23964.869 | | E(HARM)=613.520 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=35.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=460.689 E(kin)=231.643 temperature=10.805 | | Etotal =335.706 grad(E)=1.784 E(BOND)=99.740 E(ANGL)=85.209 | | E(DIHE)=2.890 E(IMPR)=24.023 E(VDW )=55.308 E(ELEC)=127.507 | | E(HARM)=153.485 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=2.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17751.790 E(kin)=2068.758 temperature=96.500 | | Etotal =-19820.548 grad(E)=14.828 E(BOND)=953.710 E(ANGL)=715.859 | | E(DIHE)=1095.021 E(IMPR)=162.270 E(VDW )=624.027 E(ELEC)=-24047.830 | | E(HARM)=637.557 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=33.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17723.654 E(kin)=2155.054 temperature=100.526 | | Etotal =-19878.708 grad(E)=14.590 E(BOND)=896.082 E(ANGL)=714.691 | | E(DIHE)=1093.079 E(IMPR)=166.939 E(VDW )=596.284 E(ELEC)=-24032.241 | | E(HARM)=646.199 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=35.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.818 E(kin)=81.982 temperature=3.824 | | Etotal =76.410 grad(E)=0.675 E(BOND)=59.198 E(ANGL)=32.090 | | E(DIHE)=1.107 E(IMPR)=2.850 E(VDW )=21.067 E(ELEC)=25.088 | | E(HARM)=9.335 E(CDIH)=0.625 E(NCS )=0.000 E(NOE )=3.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17761.718 E(kin)=2079.621 temperature=97.007 | | Etotal =-19841.339 grad(E)=14.490 E(BOND)=901.172 E(ANGL)=712.897 | | E(DIHE)=1086.925 E(IMPR)=159.925 E(VDW )=617.405 E(ELEC)=-23981.712 | | E(HARM)=621.690 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=35.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=399.673 E(kin)=209.334 temperature=9.765 | | Etotal =294.022 grad(E)=1.583 E(BOND)=91.355 E(ANGL)=75.524 | | E(DIHE)=4.381 E(IMPR)=21.243 E(VDW )=50.536 E(ELEC)=114.899 | | E(HARM)=133.755 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=2.735 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98104 3.61123 -12.99329 velocity [A/ps] : 0.00985 0.01577 0.00405 ang. mom. [amu A/ps] : 143993.41664-111646.64370 -40951.44230 kin. ener. [Kcal/mol] : 0.15553 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: 7192 atoms have been selected out of 7192 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7192 atoms have been selected out of 7192 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2894 atoms have been selected out of 7192 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98104 3.61123 -12.99329 velocity [A/ps] : 0.00647 0.00355 -0.01174 ang. mom. [amu A/ps] :-169887.08748 156428.13733 157660.61480 kin. ener. [Kcal/mol] : 0.08261 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98104 3.61123 -12.99329 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)=-16111.214 E(kin)=4346.891 temperature=202.767 | | Etotal =-20458.105 grad(E)=14.529 E(BOND)=953.710 E(ANGL)=715.859 | | E(DIHE)=1095.021 E(IMPR)=162.270 E(VDW )=624.027 E(ELEC)=-24047.830 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=33.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13346.276 E(kin)=4055.485 temperature=189.174 | | Etotal =-17401.761 grad(E)=23.534 E(BOND)=1781.247 E(ANGL)=1307.556 | | E(DIHE)=1090.216 E(IMPR)=188.750 E(VDW )=546.978 E(ELEC)=-23644.544 | | E(HARM)=1271.381 E(CDIH)=7.254 E(NCS )=0.000 E(NOE )=49.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14412.707 E(kin)=3834.827 temperature=178.881 | | Etotal =-18247.533 grad(E)=21.478 E(BOND)=1515.346 E(ANGL)=1171.045 | | E(DIHE)=1093.537 E(IMPR)=171.867 E(VDW )=665.695 E(ELEC)=-23906.375 | | E(HARM)=987.665 E(CDIH)=8.210 E(NCS )=0.000 E(NOE )=45.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=890.132 E(kin)=267.492 temperature=12.478 | | Etotal =729.977 grad(E)=1.738 E(BOND)=145.324 E(ANGL)=129.544 | | E(DIHE)=1.707 E(IMPR)=8.617 E(VDW )=72.248 E(ELEC)=152.052 | | E(HARM)=422.665 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=5.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13444.777 E(kin)=4315.925 temperature=201.323 | | Etotal =-17760.701 grad(E)=23.771 E(BOND)=1626.430 E(ANGL)=1324.651 | | E(DIHE)=1083.971 E(IMPR)=177.094 E(VDW )=744.101 E(ELEC)=-23886.920 | | E(HARM)=1115.524 E(CDIH)=8.749 E(NCS )=0.000 E(NOE )=45.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13348.050 E(kin)=4312.775 temperature=201.176 | | Etotal =-17660.825 grad(E)=22.947 E(BOND)=1652.192 E(ANGL)=1275.892 | | E(DIHE)=1088.136 E(IMPR)=191.179 E(VDW )=633.909 E(ELEC)=-23736.608 | | E(HARM)=1181.387 E(CDIH)=9.302 E(NCS )=0.000 E(NOE )=43.787 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.705 E(kin)=134.569 temperature=6.277 | | Etotal =141.375 grad(E)=0.975 E(BOND)=84.086 E(ANGL)=75.336 | | E(DIHE)=2.131 E(IMPR)=4.596 E(VDW )=56.870 E(ELEC)=80.371 | | E(HARM)=29.934 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=2.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13880.378 E(kin)=4073.801 temperature=190.029 | | Etotal =-17954.179 grad(E)=22.213 E(BOND)=1583.769 E(ANGL)=1223.469 | | E(DIHE)=1090.836 E(IMPR)=181.523 E(VDW )=649.802 E(ELEC)=-23821.491 | | E(HARM)=1084.526 E(CDIH)=8.756 E(NCS )=0.000 E(NOE )=44.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=824.821 E(kin)=319.279 temperature=14.893 | | Etotal =602.066 grad(E)=1.589 E(BOND)=137.028 E(ANGL)=118.223 | | E(DIHE)=3.320 E(IMPR)=11.871 E(VDW )=66.930 E(ELEC)=148.307 | | E(HARM)=314.885 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=4.171 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13380.363 E(kin)=4302.753 temperature=200.709 | | Etotal =-17683.117 grad(E)=22.661 E(BOND)=1628.122 E(ANGL)=1255.829 | | E(DIHE)=1095.123 E(IMPR)=180.496 E(VDW )=560.790 E(ELEC)=-23657.932 | | E(HARM)=1188.300 E(CDIH)=10.797 E(NCS )=0.000 E(NOE )=55.359 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13460.854 E(kin)=4274.913 temperature=199.410 | | Etotal =-17735.767 grad(E)=22.749 E(BOND)=1632.271 E(ANGL)=1256.505 | | E(DIHE)=1089.362 E(IMPR)=178.315 E(VDW )=668.405 E(ELEC)=-23733.639 | | E(HARM)=1113.751 E(CDIH)=9.237 E(NCS )=0.000 E(NOE )=50.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.399 E(kin)=111.167 temperature=5.186 | | Etotal =118.709 grad(E)=0.800 E(BOND)=81.132 E(ANGL)=58.691 | | E(DIHE)=3.738 E(IMPR)=4.231 E(VDW )=75.668 E(ELEC)=78.679 | | E(HARM)=49.928 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=4.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13740.537 E(kin)=4140.838 temperature=193.156 | | Etotal =-17881.375 grad(E)=22.392 E(BOND)=1599.936 E(ANGL)=1234.481 | | E(DIHE)=1090.345 E(IMPR)=180.454 E(VDW )=656.003 E(ELEC)=-23792.207 | | E(HARM)=1094.268 E(CDIH)=8.916 E(NCS )=0.000 E(NOE )=46.430 | | 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 150 steps ----------------------- | E(kin)+E(total)=702.269 E(kin)=284.723 temperature=13.281 | | Etotal =506.906 grad(E)=1.400 E(BOND)=123.428 E(ANGL)=103.482 | | E(DIHE)=3.534 E(IMPR)=10.109 E(VDW )=70.511 E(ELEC)=135.801 | | E(HARM)=259.080 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=5.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13540.012 E(kin)=4425.965 temperature=206.456 | | Etotal =-17965.977 grad(E)=21.710 E(BOND)=1556.281 E(ANGL)=1150.737 | | E(DIHE)=1102.802 E(IMPR)=163.932 E(VDW )=697.013 E(ELEC)=-23785.786 | | E(HARM)=1091.058 E(CDIH)=6.307 E(NCS )=0.000 E(NOE )=51.680 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13453.834 E(kin)=4316.994 temperature=201.373 | | Etotal =-17770.828 grad(E)=22.762 E(BOND)=1634.448 E(ANGL)=1256.084 | | E(DIHE)=1099.155 E(IMPR)=169.341 E(VDW )=657.008 E(ELEC)=-23788.504 | | E(HARM)=1143.684 E(CDIH)=8.296 E(NCS )=0.000 E(NOE )=49.660 | | 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 50 steps ----------------------- | E(kin)+E(total)=45.626 E(kin)=80.031 temperature=3.733 | | Etotal =91.531 grad(E)=0.585 E(BOND)=57.518 E(ANGL)=49.074 | | E(DIHE)=2.082 E(IMPR)=4.958 E(VDW )=41.271 E(ELEC)=64.815 | | E(HARM)=24.395 E(CDIH)=1.602 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 200 steps ----------------------------- | E(kin)+E(total)=-13668.861 E(kin)=4184.877 temperature=195.210 | | Etotal =-17853.738 grad(E)=22.484 E(BOND)=1608.564 E(ANGL)=1239.882 | | E(DIHE)=1092.547 E(IMPR)=177.675 E(VDW )=656.254 E(ELEC)=-23791.281 | | E(HARM)=1106.622 E(CDIH)=8.761 E(NCS )=0.000 E(NOE )=47.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=621.143 E(kin)=261.189 temperature=12.184 | | Etotal =443.961 grad(E)=1.258 E(BOND)=111.698 E(ANGL)=93.386 | | E(DIHE)=5.000 E(IMPR)=10.293 E(VDW )=64.459 E(ELEC)=122.001 | | E(HARM)=225.718 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=4.969 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.97901 3.60852 -12.99440 velocity [A/ps] : -0.00157 0.02131 0.01535 ang. mom. [amu A/ps] :-110085.40105 37503.94792 -7723.93156 kin. ener. [Kcal/mol] : 0.29747 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: 7192 atoms have been selected out of 7192 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7192 atoms have been selected out of 7192 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2894 atoms have been selected out of 7192 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.97901 3.60852 -12.99440 velocity [A/ps] : 0.01569 0.02449 -0.01588 ang. mom. [amu A/ps] :-290037.90560 -91084.56820-146733.83419 kin. ener. [Kcal/mol] : 0.47176 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.97901 3.60852 -12.99440 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)=-12706.635 E(kin)=6350.400 temperature=296.224 | | Etotal =-19057.035 grad(E)=21.261 E(BOND)=1556.281 E(ANGL)=1150.737 | | E(DIHE)=1102.802 E(IMPR)=163.932 E(VDW )=697.013 E(ELEC)=-23785.786 | | E(HARM)=0.000 E(CDIH)=6.307 E(NCS )=0.000 E(NOE )=51.680 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 762109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8949.009 E(kin)=6186.109 temperature=288.561 | | Etotal =-15135.119 grad(E)=29.850 E(BOND)=2516.959 E(ANGL)=1853.409 | | E(DIHE)=1100.573 E(IMPR)=203.128 E(VDW )=538.815 E(ELEC)=-23202.106 | | E(HARM)=1784.109 E(CDIH)=14.445 E(NCS )=0.000 E(NOE )=55.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10446.185 E(kin)=5818.797 temperature=271.427 | | Etotal =-16264.982 grad(E)=27.454 E(BOND)=2191.642 E(ANGL)=1677.851 | | E(DIHE)=1100.224 E(IMPR)=180.382 E(VDW )=696.320 E(ELEC)=-23571.288 | | E(HARM)=1389.979 E(CDIH)=9.671 E(NCS )=0.000 E(NOE )=60.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1228.925 E(kin)=329.915 temperature=15.389 | | Etotal =1036.277 grad(E)=1.885 E(BOND)=195.861 E(ANGL)=171.399 | | E(DIHE)=2.259 E(IMPR)=12.363 E(VDW )=88.317 E(ELEC)=212.213 | | E(HARM)=595.479 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=3.380 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 762685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9022.561 E(kin)=6447.658 temperature=300.761 | | Etotal =-15470.220 grad(E)=29.986 E(BOND)=2395.133 E(ANGL)=1936.978 | | E(DIHE)=1088.965 E(IMPR)=214.998 E(VDW )=767.147 E(ELEC)=-23520.346 | | E(HARM)=1571.731 E(CDIH)=13.840 E(NCS )=0.000 E(NOE )=61.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8925.360 E(kin)=6451.521 temperature=300.941 | | Etotal =-15376.880 grad(E)=29.247 E(BOND)=2417.360 E(ANGL)=1845.916 | | E(DIHE)=1093.784 E(IMPR)=214.397 E(VDW )=680.635 E(ELEC)=-23326.264 | | E(HARM)=1626.481 E(CDIH)=12.842 E(NCS )=0.000 E(NOE )=57.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.182 E(kin)=122.484 temperature=5.713 | | Etotal =134.056 grad(E)=0.817 E(BOND)=80.030 E(ANGL)=94.640 | | E(DIHE)=3.981 E(IMPR)=4.018 E(VDW )=77.948 E(ELEC)=94.418 | | E(HARM)=50.080 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=2.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9685.772 E(kin)=6135.159 temperature=286.184 | | Etotal =-15820.931 grad(E)=28.350 E(BOND)=2304.501 E(ANGL)=1761.884 | | E(DIHE)=1097.004 E(IMPR)=197.390 E(VDW )=688.478 E(ELEC)=-23448.776 | | E(HARM)=1508.230 E(CDIH)=11.256 E(NCS )=0.000 E(NOE )=59.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1155.077 E(kin)=402.502 temperature=18.775 | | Etotal =862.033 grad(E)=1.707 E(BOND)=187.404 E(ANGL)=161.953 | | E(DIHE)=4.566 E(IMPR)=19.333 E(VDW )=83.662 E(ELEC)=204.899 | | E(HARM)=438.788 E(CDIH)=3.006 E(NCS )=0.000 E(NOE )=3.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9065.705 E(kin)=6409.378 temperature=298.975 | | Etotal =-15475.084 grad(E)=28.701 E(BOND)=2363.596 E(ANGL)=1840.519 | | E(DIHE)=1092.069 E(IMPR)=200.496 E(VDW )=615.244 E(ELEC)=-23341.918 | | E(HARM)=1686.365 E(CDIH)=12.149 E(NCS )=0.000 E(NOE )=56.397 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9108.294 E(kin)=6434.610 temperature=300.152 | | Etotal =-15542.904 grad(E)=28.994 E(BOND)=2383.294 E(ANGL)=1809.379 | | E(DIHE)=1092.728 E(IMPR)=207.325 E(VDW )=683.717 E(ELEC)=-23384.105 | | E(HARM)=1588.217 E(CDIH)=11.929 E(NCS )=0.000 E(NOE )=64.612 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.706 E(kin)=111.051 temperature=5.180 | | Etotal =112.163 grad(E)=0.743 E(BOND)=72.156 E(ANGL)=75.051 | | E(DIHE)=2.268 E(IMPR)=2.822 E(VDW )=41.621 E(ELEC)=54.081 | | E(HARM)=50.275 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=3.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9493.280 E(kin)=6234.976 temperature=290.840 | | Etotal =-15728.256 grad(E)=28.565 E(BOND)=2330.765 E(ANGL)=1777.715 | | E(DIHE)=1095.579 E(IMPR)=200.702 E(VDW )=686.891 E(ELEC)=-23427.219 | | E(HARM)=1534.892 E(CDIH)=11.480 E(NCS )=0.000 E(NOE )=60.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=981.801 E(kin)=363.377 temperature=16.950 | | Etotal =718.869 grad(E)=1.490 E(BOND)=162.876 E(ANGL)=140.942 | | E(DIHE)=4.435 E(IMPR)=16.546 E(VDW )=72.448 E(ELEC)=172.897 | | E(HARM)=361.415 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=4.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9249.261 E(kin)=6705.430 temperature=312.785 | | Etotal =-15954.691 grad(E)=27.746 E(BOND)=2220.342 E(ANGL)=1686.684 | | E(DIHE)=1108.747 E(IMPR)=186.258 E(VDW )=716.163 E(ELEC)=-23390.741 | | E(HARM)=1461.950 E(CDIH)=8.320 E(NCS )=0.000 E(NOE )=47.587 | | 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)=-9074.444 E(kin)=6469.783 temperature=301.793 | | Etotal =-15544.227 grad(E)=29.008 E(BOND)=2384.856 E(ANGL)=1823.476 | | E(DIHE)=1099.296 E(IMPR)=197.137 E(VDW )=678.441 E(ELEC)=-23402.725 | | E(HARM)=1606.917 E(CDIH)=11.197 E(NCS )=0.000 E(NOE )=57.177 | | 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)=56.634 E(kin)=99.389 temperature=4.636 | | Etotal =137.900 grad(E)=0.618 E(BOND)=76.865 E(ANGL)=61.422 | | E(DIHE)=4.619 E(IMPR)=3.647 E(VDW )=30.438 E(ELEC)=65.915 | | E(HARM)=77.746 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=4.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9388.571 E(kin)=6293.678 temperature=293.578 | | Etotal =-15682.248 grad(E)=28.676 E(BOND)=2344.288 E(ANGL)=1789.155 | | E(DIHE)=1096.508 E(IMPR)=199.810 E(VDW )=684.778 E(ELEC)=-23421.095 | | E(HARM)=1552.899 E(CDIH)=11.410 E(NCS )=0.000 E(NOE )=59.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=869.852 E(kin)=334.424 temperature=15.600 | | Etotal =631.414 grad(E)=1.340 E(BOND)=148.061 E(ANGL)=127.414 | | E(DIHE)=4.762 E(IMPR)=14.527 E(VDW )=64.665 E(ELEC)=153.684 | | E(HARM)=316.938 E(CDIH)=3.136 E(NCS )=0.000 E(NOE )=4.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98433 3.61016 -12.99956 velocity [A/ps] : -0.02710 0.03640 -0.00631 ang. mom. [amu A/ps] :-306069.00973 226802.82988-246823.80235 kin. ener. [Kcal/mol] : 0.90207 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: 7192 atoms have been selected out of 7192 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7192 atoms have been selected out of 7192 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2894 atoms have been selected out of 7192 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98433 3.61016 -12.99956 velocity [A/ps] : -0.00641 -0.01926 -0.00850 ang. mom. [amu A/ps] : -11332.63245 -65271.25690 27049.62368 kin. ener. [Kcal/mol] : 0.20809 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98433 3.61016 -12.99956 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)=-8847.213 E(kin)=8569.428 temperature=399.734 | | Etotal =-17416.641 grad(E)=27.248 E(BOND)=2220.342 E(ANGL)=1686.684 | | E(DIHE)=1108.747 E(IMPR)=186.258 E(VDW )=716.163 E(ELEC)=-23390.741 | | E(HARM)=0.000 E(CDIH)=8.320 E(NCS )=0.000 E(NOE )=47.587 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 762679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4626.033 E(kin)=8443.317 temperature=393.852 | | Etotal =-13069.350 grad(E)=34.141 E(BOND)=3180.909 E(ANGL)=2436.795 | | E(DIHE)=1106.043 E(IMPR)=239.298 E(VDW )=500.260 E(ELEC)=-22855.519 | | E(HARM)=2243.146 E(CDIH)=13.468 E(NCS )=0.000 E(NOE )=66.250 | | 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)=-6378.669 E(kin)=7884.071 temperature=367.765 | | Etotal =-14262.739 grad(E)=32.555 E(BOND)=2919.896 E(ANGL)=2201.539 | | E(DIHE)=1105.121 E(IMPR)=210.682 E(VDW )=679.652 E(ELEC)=-23205.688 | | E(HARM)=1741.059 E(CDIH)=15.554 E(NCS )=0.000 E(NOE )=69.444 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1400.720 E(kin)=349.546 temperature=16.305 | | Etotal =1215.735 grad(E)=1.595 E(BOND)=214.278 E(ANGL)=171.236 | | E(DIHE)=6.471 E(IMPR)=15.558 E(VDW )=99.706 E(ELEC)=237.905 | | E(HARM)=749.315 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=6.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4550.134 E(kin)=8596.842 temperature=401.013 | | Etotal =-13146.976 grad(E)=34.839 E(BOND)=3281.853 E(ANGL)=2458.803 | | E(DIHE)=1111.348 E(IMPR)=222.877 E(VDW )=783.406 E(ELEC)=-23148.397 | | E(HARM)=2060.786 E(CDIH)=17.196 E(NCS )=0.000 E(NOE )=65.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4532.372 E(kin)=8569.131 temperature=399.720 | | Etotal =-13101.503 grad(E)=34.386 E(BOND)=3197.615 E(ANGL)=2379.376 | | E(DIHE)=1110.877 E(IMPR)=224.469 E(VDW )=640.736 E(ELEC)=-22844.096 | | E(HARM)=2105.150 E(CDIH)=16.084 E(NCS )=0.000 E(NOE )=68.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.434 E(kin)=106.980 temperature=4.990 | | Etotal =105.340 grad(E)=0.526 E(BOND)=105.447 E(ANGL)=72.562 | | E(DIHE)=7.008 E(IMPR)=5.195 E(VDW )=65.227 E(ELEC)=105.176 | | E(HARM)=44.498 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=3.270 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5455.520 E(kin)=8226.601 temperature=383.742 | | Etotal =-13682.121 grad(E)=33.471 E(BOND)=3058.756 E(ANGL)=2290.457 | | E(DIHE)=1107.999 E(IMPR)=217.575 E(VDW )=660.194 E(ELEC)=-23024.892 | | E(HARM)=1923.105 E(CDIH)=15.819 E(NCS )=0.000 E(NOE )=68.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1354.206 E(kin)=429.116 temperature=20.017 | | Etotal =1040.034 grad(E)=1.499 E(BOND)=218.630 E(ANGL)=158.745 | | E(DIHE)=7.333 E(IMPR)=13.492 E(VDW )=86.467 E(ELEC)=257.910 | | E(HARM)=561.130 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=5.421 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 762212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4657.686 E(kin)=8525.397 temperature=397.680 | | Etotal =-13183.084 grad(E)=34.152 E(BOND)=3162.094 E(ANGL)=2389.847 | | E(DIHE)=1126.797 E(IMPR)=218.404 E(VDW )=651.478 E(ELEC)=-22872.372 | | E(HARM)=2052.316 E(CDIH)=17.775 E(NCS )=0.000 E(NOE )=70.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4660.832 E(kin)=8588.962 temperature=400.645 | | Etotal =-13249.795 grad(E)=34.202 E(BOND)=3160.551 E(ANGL)=2364.101 | | E(DIHE)=1117.282 E(IMPR)=223.796 E(VDW )=729.779 E(ELEC)=-22955.493 | | E(HARM)=2020.394 E(CDIH)=15.858 E(NCS )=0.000 E(NOE )=73.937 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.640 E(kin)=101.862 temperature=4.752 | | Etotal =100.655 grad(E)=0.570 E(BOND)=78.345 E(ANGL)=70.826 | | E(DIHE)=6.434 E(IMPR)=3.554 E(VDW )=79.599 E(ELEC)=77.192 | | E(HARM)=36.918 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=3.472 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5190.624 E(kin)=8347.388 temperature=389.377 | | Etotal =-13538.012 grad(E)=33.714 E(BOND)=3092.688 E(ANGL)=2315.005 | | E(DIHE)=1111.093 E(IMPR)=219.649 E(VDW )=683.389 E(ELEC)=-23001.759 | | E(HARM)=1955.534 E(CDIH)=15.832 E(NCS )=0.000 E(NOE )=70.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1167.702 E(kin)=394.206 temperature=18.388 | | Etotal =875.229 grad(E)=1.314 E(BOND)=190.302 E(ANGL)=140.276 | | E(DIHE)=8.294 E(IMPR)=11.583 E(VDW )=90.401 E(ELEC)=217.719 | | E(HARM)=460.944 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=5.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4826.499 E(kin)=8828.039 temperature=411.797 | | Etotal =-13654.538 grad(E)=33.183 E(BOND)=3007.939 E(ANGL)=2263.185 | | E(DIHE)=1132.589 E(IMPR)=213.810 E(VDW )=686.358 E(ELEC)=-22999.835 | | E(HARM)=1950.476 E(CDIH)=17.517 E(NCS )=0.000 E(NOE )=73.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4704.617 E(kin)=8610.627 temperature=401.656 | | Etotal =-13315.243 grad(E)=34.173 E(BOND)=3147.123 E(ANGL)=2365.758 | | E(DIHE)=1126.765 E(IMPR)=211.565 E(VDW )=657.046 E(ELEC)=-22932.962 | | E(HARM)=2012.632 E(CDIH)=18.563 E(NCS )=0.000 E(NOE )=78.268 | | 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)=61.939 E(kin)=92.404 temperature=4.310 | | Etotal =123.002 grad(E)=0.594 E(BOND)=93.598 E(ANGL)=65.003 | | E(DIHE)=2.067 E(IMPR)=4.556 E(VDW )=19.963 E(ELEC)=75.750 | | E(HARM)=37.804 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=5.817 | | 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)=-5069.122 E(kin)=8413.198 temperature=392.447 | | Etotal =-13482.320 grad(E)=33.829 E(BOND)=3106.296 E(ANGL)=2327.693 | | E(DIHE)=1115.011 E(IMPR)=217.628 E(VDW )=676.803 E(ELEC)=-22984.560 | | E(HARM)=1969.809 E(CDIH)=16.515 E(NCS )=0.000 E(NOE )=72.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1033.390 E(kin)=362.872 temperature=16.927 | | Etotal =766.555 grad(E)=1.192 E(BOND)=172.936 E(ANGL)=127.661 | | E(DIHE)=9.936 E(IMPR)=10.866 E(VDW )=79.744 E(ELEC)=194.610 | | E(HARM)=400.400 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=6.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.97875 3.60776 -13.00393 velocity [A/ps] : 0.00030 0.04618 0.01865 ang. mom. [amu A/ps] : 68525.88847 353471.03602 48674.94804 kin. ener. [Kcal/mol] : 1.06584 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: 7192 atoms have been selected out of 7192 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7192 atoms have been selected out of 7192 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2894 atoms have been selected out of 7192 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.97875 3.60776 -13.00393 velocity [A/ps] : -0.01868 0.00014 -0.01203 ang. mom. [amu A/ps] : 231621.48713 269424.50696-187074.66526 kin. ener. [Kcal/mol] : 0.21220 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.97875 3.60776 -13.00393 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)=-4862.095 E(kin)=10742.918 temperature=501.120 | | Etotal =-15605.014 grad(E)=32.660 E(BOND)=3007.939 E(ANGL)=2263.185 | | E(DIHE)=1132.589 E(IMPR)=213.810 E(VDW )=686.358 E(ELEC)=-22999.835 | | E(HARM)=0.000 E(CDIH)=17.517 E(NCS )=0.000 E(NOE )=73.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-34.586 E(kin)=10400.696 temperature=485.156 | | Etotal =-10435.282 grad(E)=39.233 E(BOND)=4107.529 E(ANGL)=2997.875 | | E(DIHE)=1130.739 E(IMPR)=258.537 E(VDW )=499.772 E(ELEC)=-22340.387 | | E(HARM)=2797.843 E(CDIH)=24.493 E(NCS )=0.000 E(NOE )=88.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2196.705 E(kin)=9923.076 temperature=462.877 | | Etotal =-12119.781 grad(E)=36.972 E(BOND)=3626.757 E(ANGL)=2711.244 | | E(DIHE)=1127.200 E(IMPR)=222.475 E(VDW )=652.977 E(ELEC)=-22711.751 | | E(HARM)=2145.667 E(CDIH)=19.954 E(NCS )=0.000 E(NOE )=85.697 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1629.983 E(kin)=357.028 temperature=16.654 | | Etotal =1498.847 grad(E)=1.649 E(BOND)=254.683 E(ANGL)=227.509 | | E(DIHE)=3.720 E(IMPR)=20.833 E(VDW )=93.042 E(ELEC)=247.675 | | E(HARM)=961.100 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=10.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-255.592 E(kin)=10708.240 temperature=499.502 | | Etotal =-10963.832 grad(E)=39.301 E(BOND)=3916.078 E(ANGL)=3073.552 | | E(DIHE)=1131.140 E(IMPR)=252.024 E(VDW )=747.610 E(ELEC)=-22666.668 | | E(HARM)=2468.926 E(CDIH)=24.066 E(NCS )=0.000 E(NOE )=89.440 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-127.610 E(kin)=10765.784 temperature=502.187 | | Etotal =-10893.394 grad(E)=38.853 E(BOND)=3949.457 E(ANGL)=2944.256 | | E(DIHE)=1129.779 E(IMPR)=258.284 E(VDW )=607.432 E(ELEC)=-22350.339 | | E(HARM)=2460.767 E(CDIH)=20.608 E(NCS )=0.000 E(NOE )=86.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.570 E(kin)=139.213 temperature=6.494 | | Etotal =176.783 grad(E)=0.638 E(BOND)=113.922 E(ANGL)=111.461 | | E(DIHE)=2.032 E(IMPR)=3.654 E(VDW )=99.395 E(ELEC)=136.435 | | E(HARM)=106.292 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=4.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1162.157 E(kin)=10344.430 temperature=482.532 | | Etotal =-11506.587 grad(E)=37.912 E(BOND)=3788.107 E(ANGL)=2827.750 | | E(DIHE)=1128.489 E(IMPR)=240.380 E(VDW )=630.204 E(ELEC)=-22531.045 | | E(HARM)=2303.217 E(CDIH)=20.281 E(NCS )=0.000 E(NOE )=86.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1551.007 E(kin)=500.963 temperature=23.368 | | Etotal =1230.814 grad(E)=1.565 E(BOND)=254.862 E(ANGL)=213.695 | | E(DIHE)=3.263 E(IMPR)=23.329 E(VDW )=98.928 E(ELEC)=269.506 | | E(HARM)=701.660 E(CDIH)=5.614 E(NCS )=0.000 E(NOE )=7.921 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 763515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-205.249 E(kin)=10642.354 temperature=496.429 | | Etotal =-10847.603 grad(E)=38.745 E(BOND)=3889.441 E(ANGL)=2985.672 | | E(DIHE)=1132.313 E(IMPR)=257.495 E(VDW )=611.529 E(ELEC)=-22358.157 | | E(HARM)=2516.788 E(CDIH)=27.196 E(NCS )=0.000 E(NOE )=90.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-334.885 E(kin)=10705.206 temperature=499.361 | | Etotal =-11040.091 grad(E)=38.652 E(BOND)=3907.299 E(ANGL)=2922.508 | | E(DIHE)=1129.133 E(IMPR)=253.375 E(VDW )=656.175 E(ELEC)=-22498.380 | | E(HARM)=2468.881 E(CDIH)=23.529 E(NCS )=0.000 E(NOE )=97.388 | | 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 50 steps ----------------------- | E(kin)+E(total)=66.382 E(kin)=133.066 temperature=6.207 | | Etotal =154.259 grad(E)=0.623 E(BOND)=72.032 E(ANGL)=102.232 | | E(DIHE)=3.644 E(IMPR)=9.208 E(VDW )=52.430 E(ELEC)=87.624 | | E(HARM)=42.951 E(CDIH)=6.758 E(NCS )=0.000 E(NOE )=6.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-886.400 E(kin)=10464.688 temperature=488.142 | | Etotal =-11351.089 grad(E)=38.159 E(BOND)=3827.837 E(ANGL)=2859.336 | | E(DIHE)=1128.704 E(IMPR)=244.711 E(VDW )=638.861 E(ELEC)=-22520.156 | | E(HARM)=2358.438 E(CDIH)=21.363 E(NCS )=0.000 E(NOE )=89.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1325.632 E(kin)=449.595 temperature=20.972 | | Etotal =1032.583 grad(E)=1.372 E(BOND)=219.521 E(ANGL)=189.533 | | E(DIHE)=3.408 E(IMPR)=20.703 E(VDW )=87.124 E(ELEC)=226.315 | | E(HARM)=578.733 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=9.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-427.521 E(kin)=10942.186 temperature=510.415 | | Etotal =-11369.707 grad(E)=37.512 E(BOND)=3776.130 E(ANGL)=2786.271 | | E(DIHE)=1143.512 E(IMPR)=231.443 E(VDW )=642.115 E(ELEC)=-22394.300 | | E(HARM)=2331.890 E(CDIH)=18.650 E(NCS )=0.000 E(NOE )=94.582 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-280.518 E(kin)=10763.105 temperature=502.062 | | Etotal =-11043.622 grad(E)=38.662 E(BOND)=3888.546 E(ANGL)=2947.369 | | E(DIHE)=1131.311 E(IMPR)=243.287 E(VDW )=618.527 E(ELEC)=-22414.252 | | E(HARM)=2428.198 E(CDIH)=21.877 E(NCS )=0.000 E(NOE )=91.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.598 E(kin)=129.718 temperature=6.051 | | Etotal =158.228 grad(E)=0.753 E(BOND)=101.748 E(ANGL)=92.836 | | E(DIHE)=6.196 E(IMPR)=8.997 E(VDW )=27.501 E(ELEC)=65.001 | | E(HARM)=62.940 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=6.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-734.930 E(kin)=10539.293 temperature=491.622 | | Etotal =-11274.222 grad(E)=38.285 E(BOND)=3843.015 E(ANGL)=2881.344 | | E(DIHE)=1129.356 E(IMPR)=244.355 E(VDW )=633.778 E(ELEC)=-22493.680 | | E(HARM)=2375.878 E(CDIH)=21.492 E(NCS )=0.000 E(NOE )=90.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1178.234 E(kin)=415.338 temperature=19.374 | | Etotal =907.554 grad(E)=1.266 E(BOND)=198.548 E(ANGL)=174.785 | | E(DIHE)=4.425 E(IMPR)=18.496 E(VDW )=77.198 E(ELEC)=203.895 | | E(HARM)=503.092 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=8.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 velocity [A/ps] : -0.00560 0.05235 0.04321 ang. mom. [amu A/ps] :-258913.89675 -40972.34409 77577.12343 kin. ener. [Kcal/mol] : 1.99352 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: 7192 atoms have been selected out of 7192 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7192 atoms have been selected out of 7192 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7192 SELRPN: 0 atoms have been selected out of 7192 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 velocity [A/ps] : 0.02635 -0.02201 0.02868 ang. mom. [amu A/ps] : 187605.96433 359260.59957-335466.56510 kin. ener. [Kcal/mol] : 0.86002 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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 20716 exclusions, 7575 interactions(1-4) and 13141 GB exclusions NBONDS: found 763337 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)=-861.600 E(kin)=10552.973 temperature=492.260 | | Etotal =-11414.573 grad(E)=37.078 E(BOND)=3776.130 E(ANGL)=2786.271 | | E(DIHE)=3430.536 E(IMPR)=231.443 E(VDW )=642.115 E(ELEC)=-22394.300 | | E(HARM)=0.000 E(CDIH)=18.650 E(NCS )=0.000 E(NOE )=94.582 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 763679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-431.853 E(kin)=10899.670 temperature=508.432 | | Etotal =-11331.523 grad(E)=37.361 E(BOND)=3605.920 E(ANGL)=3113.118 | | E(DIHE)=2927.296 E(IMPR)=242.105 E(VDW )=476.320 E(ELEC)=-21832.287 | | E(HARM)=0.000 E(CDIH)=29.935 E(NCS )=0.000 E(NOE )=106.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-469.434 E(kin)=10673.461 temperature=497.880 | | Etotal =-11142.896 grad(E)=37.609 E(BOND)=3770.883 E(ANGL)=3067.617 | | E(DIHE)=3122.641 E(IMPR)=248.410 E(VDW )=673.074 E(ELEC)=-22155.456 | | E(HARM)=0.000 E(CDIH)=24.416 E(NCS )=0.000 E(NOE )=105.519 | | 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 50 steps ----------------------- | E(kin)+E(total)=161.456 E(kin)=130.351 temperature=6.080 | | Etotal =151.816 grad(E)=0.350 E(BOND)=94.386 E(ANGL)=95.839 | | E(DIHE)=131.402 E(IMPR)=5.229 E(VDW )=101.043 E(ELEC)=185.124 | | E(HARM)=0.000 E(CDIH)=6.607 E(NCS )=0.000 E(NOE )=7.638 | | 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 765299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-784.230 E(kin)=10683.824 temperature=498.363 | | Etotal =-11468.055 grad(E)=37.488 E(BOND)=3626.569 E(ANGL)=3296.349 | | E(DIHE)=2831.361 E(IMPR)=302.887 E(VDW )=260.938 E(ELEC)=-21955.504 | | E(HARM)=0.000 E(CDIH)=28.437 E(NCS )=0.000 E(NOE )=140.909 | | 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)=-696.945 E(kin)=10760.011 temperature=501.917 | | Etotal =-11456.956 grad(E)=37.363 E(BOND)=3717.206 E(ANGL)=3184.010 | | E(DIHE)=2859.413 E(IMPR)=281.235 E(VDW )=316.638 E(ELEC)=-21981.090 | | E(HARM)=0.000 E(CDIH)=27.088 E(NCS )=0.000 E(NOE )=138.544 | | 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)=111.014 E(kin)=96.167 temperature=4.486 | | Etotal =115.812 grad(E)=0.349 E(BOND)=78.472 E(ANGL)=71.720 | | E(DIHE)=29.544 E(IMPR)=17.866 E(VDW )=59.160 E(ELEC)=46.032 | | E(HARM)=0.000 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=17.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-583.190 E(kin)=10716.736 temperature=499.899 | | Etotal =-11299.926 grad(E)=37.486 E(BOND)=3744.044 E(ANGL)=3125.814 | | E(DIHE)=2991.027 E(IMPR)=264.822 E(VDW )=494.856 E(ELEC)=-22068.273 | | E(HARM)=0.000 E(CDIH)=25.752 E(NCS )=0.000 E(NOE )=122.032 | | 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 100 steps ----------------------- | E(kin)+E(total)=179.266 E(kin)=122.443 temperature=5.712 | | Etotal =207.096 grad(E)=0.370 E(BOND)=90.849 E(ANGL)=102.719 | | E(DIHE)=162.456 E(IMPR)=21.039 E(VDW )=196.511 E(ELEC)=160.611 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=21.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-980.374 E(kin)=10830.841 temperature=505.221 | | Etotal =-11811.214 grad(E)=37.311 E(BOND)=3571.480 E(ANGL)=3179.957 | | E(DIHE)=2781.920 E(IMPR)=295.292 E(VDW )=346.611 E(ELEC)=-22125.662 | | E(HARM)=0.000 E(CDIH)=22.332 E(NCS )=0.000 E(NOE )=116.855 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-873.923 E(kin)=10746.645 temperature=501.294 | | Etotal =-11620.568 grad(E)=37.246 E(BOND)=3692.898 E(ANGL)=3193.053 | | E(DIHE)=2789.818 E(IMPR)=297.806 E(VDW )=305.928 E(ELEC)=-22048.203 | | E(HARM)=0.000 E(CDIH)=28.168 E(NCS )=0.000 E(NOE )=119.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.738 E(kin)=80.131 temperature=3.738 | | Etotal =116.289 grad(E)=0.239 E(BOND)=88.163 E(ANGL)=57.000 | | E(DIHE)=20.492 E(IMPR)=8.260 E(VDW )=22.665 E(ELEC)=55.397 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=11.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-680.101 E(kin)=10726.706 temperature=500.364 | | Etotal =-11406.807 grad(E)=37.406 E(BOND)=3726.995 E(ANGL)=3148.227 | | E(DIHE)=2923.958 E(IMPR)=275.817 E(VDW )=431.880 E(ELEC)=-22061.583 | | E(HARM)=0.000 E(CDIH)=26.557 E(NCS )=0.000 E(NOE )=121.343 | | 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 150 steps ----------------------- | E(kin)+E(total)=206.265 E(kin)=111.059 temperature=5.180 | | Etotal =236.532 grad(E)=0.351 E(BOND)=93.138 E(ANGL)=95.508 | | E(DIHE)=163.497 E(IMPR)=23.656 E(VDW )=183.977 E(ELEC)=135.313 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=18.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1276.028 E(kin)=10720.525 temperature=500.075 | | Etotal =-11996.553 grad(E)=37.066 E(BOND)=3653.226 E(ANGL)=3238.219 | | E(DIHE)=2709.696 E(IMPR)=330.675 E(VDW )=592.942 E(ELEC)=-22661.121 | | E(HARM)=0.000 E(CDIH)=21.651 E(NCS )=0.000 E(NOE )=118.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1119.574 E(kin)=10753.531 temperature=501.615 | | Etotal =-11873.105 grad(E)=37.101 E(BOND)=3670.271 E(ANGL)=3179.790 | | E(DIHE)=2745.035 E(IMPR)=314.241 E(VDW )=462.790 E(ELEC)=-22402.730 | | E(HARM)=0.000 E(CDIH)=29.813 E(NCS )=0.000 E(NOE )=127.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.196 E(kin)=74.914 temperature=3.494 | | Etotal =111.330 grad(E)=0.373 E(BOND)=75.421 E(ANGL)=61.473 | | E(DIHE)=20.907 E(IMPR)=9.946 E(VDW )=49.727 E(ELEC)=129.505 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=11.000 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-789.969 E(kin)=10733.412 temperature=500.677 | | Etotal =-11523.381 grad(E)=37.330 E(BOND)=3712.814 E(ANGL)=3156.117 | | E(DIHE)=2879.227 E(IMPR)=285.423 E(VDW )=439.607 E(ELEC)=-22146.870 | | E(HARM)=0.000 E(CDIH)=27.371 E(NCS )=0.000 E(NOE )=122.928 | | 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)=263.486 E(kin)=103.867 temperature=4.845 | | Etotal =292.964 grad(E)=0.381 E(BOND)=92.365 E(ANGL)=89.291 | | E(DIHE)=161.741 E(IMPR)=26.856 E(VDW )=161.812 E(ELEC)=199.366 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=17.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1558.845 E(kin)=10713.665 temperature=499.755 | | Etotal =-12272.510 grad(E)=36.966 E(BOND)=3627.744 E(ANGL)=3121.964 | | E(DIHE)=2727.616 E(IMPR)=305.846 E(VDW )=588.709 E(ELEC)=-22801.215 | | E(HARM)=0.000 E(CDIH)=30.972 E(NCS )=0.000 E(NOE )=125.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1441.097 E(kin)=10752.853 temperature=501.583 | | Etotal =-12193.950 grad(E)=36.881 E(BOND)=3629.697 E(ANGL)=3223.681 | | E(DIHE)=2716.551 E(IMPR)=317.647 E(VDW )=564.846 E(ELEC)=-22800.956 | | E(HARM)=0.000 E(CDIH)=28.368 E(NCS )=0.000 E(NOE )=126.215 | | 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)=88.001 E(kin)=75.552 temperature=3.524 | | Etotal =108.410 grad(E)=0.342 E(BOND)=71.508 E(ANGL)=56.486 | | E(DIHE)=15.219 E(IMPR)=5.328 E(VDW )=26.806 E(ELEC)=52.550 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=7.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-920.194 E(kin)=10737.300 temperature=500.858 | | Etotal =-11657.495 grad(E)=37.240 E(BOND)=3696.191 E(ANGL)=3169.630 | | E(DIHE)=2846.692 E(IMPR)=291.868 E(VDW )=464.655 E(ELEC)=-22277.687 | | E(HARM)=0.000 E(CDIH)=27.571 E(NCS )=0.000 E(NOE )=123.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=353.445 E(kin)=99.161 temperature=4.626 | | Etotal =378.099 grad(E)=0.414 E(BOND)=94.621 E(ANGL)=88.016 | | E(DIHE)=158.772 E(IMPR)=27.365 E(VDW )=153.622 E(ELEC)=317.494 | | E(HARM)=0.000 E(CDIH)=6.066 E(NCS )=0.000 E(NOE )=15.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1865.163 E(kin)=10755.871 temperature=501.724 | | Etotal =-12621.034 grad(E)=36.375 E(BOND)=3607.352 E(ANGL)=3094.544 | | E(DIHE)=2719.666 E(IMPR)=305.898 E(VDW )=551.132 E(ELEC)=-23063.755 | | E(HARM)=0.000 E(CDIH)=32.796 E(NCS )=0.000 E(NOE )=131.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1677.935 E(kin)=10757.613 temperature=501.805 | | Etotal =-12435.548 grad(E)=36.690 E(BOND)=3579.677 E(ANGL)=3131.012 | | E(DIHE)=2727.120 E(IMPR)=302.122 E(VDW )=498.372 E(ELEC)=-22834.714 | | E(HARM)=0.000 E(CDIH)=31.340 E(NCS )=0.000 E(NOE )=129.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.695 E(kin)=61.303 temperature=2.860 | | Etotal =123.573 grad(E)=0.275 E(BOND)=69.925 E(ANGL)=39.369 | | E(DIHE)=7.954 E(IMPR)=12.489 E(VDW )=41.459 E(ELEC)=109.354 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=6.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1046.485 E(kin)=10740.686 temperature=501.016 | | Etotal =-11787.170 grad(E)=37.148 E(BOND)=3676.772 E(ANGL)=3163.194 | | E(DIHE)=2826.763 E(IMPR)=293.577 E(VDW )=470.275 E(ELEC)=-22370.525 | | E(HARM)=0.000 E(CDIH)=28.199 E(NCS )=0.000 E(NOE )=124.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=430.552 E(kin)=94.221 temperature=4.395 | | Etotal =453.604 grad(E)=0.444 E(BOND)=100.804 E(ANGL)=83.193 | | E(DIHE)=151.669 E(IMPR)=25.780 E(VDW )=141.812 E(ELEC)=359.290 | | E(HARM)=0.000 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=14.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 819489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1985.866 E(kin)=10865.657 temperature=506.845 | | Etotal =-12851.523 grad(E)=36.199 E(BOND)=3559.093 E(ANGL)=3095.407 | | E(DIHE)=2702.839 E(IMPR)=283.547 E(VDW )=530.554 E(ELEC)=-23162.461 | | E(HARM)=0.000 E(CDIH)=21.499 E(NCS )=0.000 E(NOE )=117.998 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1909.304 E(kin)=10734.951 temperature=500.748 | | Etotal =-12644.255 grad(E)=36.543 E(BOND)=3569.647 E(ANGL)=3205.435 | | E(DIHE)=2706.856 E(IMPR)=305.236 E(VDW )=534.992 E(ELEC)=-23107.803 | | E(HARM)=0.000 E(CDIH)=29.796 E(NCS )=0.000 E(NOE )=111.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.294 E(kin)=72.191 temperature=3.367 | | Etotal =78.729 grad(E)=0.243 E(BOND)=67.023 E(ANGL)=35.090 | | E(DIHE)=10.440 E(IMPR)=8.762 E(VDW )=25.964 E(ELEC)=45.828 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=8.583 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1169.745 E(kin)=10739.867 temperature=500.978 | | Etotal =-11909.611 grad(E)=37.062 E(BOND)=3661.468 E(ANGL)=3169.228 | | E(DIHE)=2809.634 E(IMPR)=295.242 E(VDW )=479.520 E(ELEC)=-22475.850 | | E(HARM)=0.000 E(CDIH)=28.427 E(NCS )=0.000 E(NOE )=122.720 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=500.157 E(kin)=91.422 temperature=4.265 | | Etotal =516.912 grad(E)=0.472 E(BOND)=103.714 E(ANGL)=79.541 | | E(DIHE)=146.606 E(IMPR)=24.440 E(VDW )=133.592 E(ELEC)=421.318 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=14.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 832135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 835334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 838979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 842356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 845138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2076.161 E(kin)=10768.575 temperature=502.317 | | Etotal =-12844.737 grad(E)=36.754 E(BOND)=3544.366 E(ANGL)=3166.528 | | E(DIHE)=2682.875 E(IMPR)=310.153 E(VDW )=453.316 E(ELEC)=-23159.959 | | E(HARM)=0.000 E(CDIH)=33.843 E(NCS )=0.000 E(NOE )=124.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2046.821 E(kin)=10731.238 temperature=500.575 | | Etotal =-12778.059 grad(E)=36.416 E(BOND)=3538.847 E(ANGL)=3199.818 | | E(DIHE)=2706.102 E(IMPR)=301.920 E(VDW )=448.178 E(ELEC)=-23122.849 | | E(HARM)=0.000 E(CDIH)=24.771 E(NCS )=0.000 E(NOE )=125.155 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.935 E(kin)=62.690 temperature=2.924 | | Etotal =65.300 grad(E)=0.226 E(BOND)=61.229 E(ANGL)=41.453 | | E(DIHE)=13.760 E(IMPR)=7.943 E(VDW )=55.677 E(ELEC)=42.220 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=10.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1279.379 E(kin)=10738.788 temperature=500.927 | | Etotal =-12018.167 grad(E)=36.981 E(BOND)=3646.141 E(ANGL)=3173.052 | | E(DIHE)=2796.692 E(IMPR)=296.077 E(VDW )=475.602 E(ELEC)=-22556.725 | | E(HARM)=0.000 E(CDIH)=27.970 E(NCS )=0.000 E(NOE )=123.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=550.554 E(kin)=88.389 temperature=4.123 | | Etotal =562.870 grad(E)=0.497 E(BOND)=107.356 E(ANGL)=76.506 | | E(DIHE)=141.431 E(IMPR)=23.139 E(VDW )=126.929 E(ELEC)=448.696 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=14.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 848161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 851465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 855152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 858085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 860767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2389.101 E(kin)=10791.972 temperature=503.408 | | Etotal =-13181.073 grad(E)=35.971 E(BOND)=3487.362 E(ANGL)=3125.624 | | E(DIHE)=2667.509 E(IMPR)=324.036 E(VDW )=506.926 E(ELEC)=-23426.755 | | E(HARM)=0.000 E(CDIH)=36.956 E(NCS )=0.000 E(NOE )=97.268 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2217.880 E(kin)=10755.210 temperature=501.693 | | Etotal =-12973.090 grad(E)=36.315 E(BOND)=3530.045 E(ANGL)=3174.212 | | E(DIHE)=2672.785 E(IMPR)=309.233 E(VDW )=512.690 E(ELEC)=-23307.539 | | E(HARM)=0.000 E(CDIH)=25.990 E(NCS )=0.000 E(NOE )=109.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.310 E(kin)=61.686 temperature=2.877 | | Etotal =110.231 grad(E)=0.315 E(BOND)=66.022 E(ANGL)=37.669 | | E(DIHE)=6.138 E(IMPR)=9.674 E(VDW )=15.419 E(ELEC)=69.987 | | E(HARM)=0.000 E(CDIH)=7.843 E(NCS )=0.000 E(NOE )=16.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1383.657 E(kin)=10740.613 temperature=501.012 | | Etotal =-12124.270 grad(E)=36.907 E(BOND)=3633.241 E(ANGL)=3173.181 | | E(DIHE)=2782.925 E(IMPR)=297.539 E(VDW )=479.723 E(ELEC)=-22640.149 | | E(HARM)=0.000 E(CDIH)=27.750 E(NCS )=0.000 E(NOE )=121.521 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=597.596 E(kin)=85.988 temperature=4.011 | | Etotal =610.763 grad(E)=0.524 E(BOND)=109.819 E(ANGL)=73.216 | | E(DIHE)=138.927 E(IMPR)=22.436 E(VDW )=120.346 E(ELEC)=484.952 | | E(HARM)=0.000 E(CDIH)=6.434 E(NCS )=0.000 E(NOE )=15.203 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 863555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 866379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 872127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2258.797 E(kin)=10765.959 temperature=502.195 | | Etotal =-13024.756 grad(E)=35.829 E(BOND)=3524.105 E(ANGL)=3174.040 | | E(DIHE)=2673.243 E(IMPR)=317.964 E(VDW )=535.153 E(ELEC)=-23390.463 | | E(HARM)=0.000 E(CDIH)=24.009 E(NCS )=0.000 E(NOE )=117.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2318.023 E(kin)=10701.499 temperature=499.188 | | Etotal =-13019.522 grad(E)=36.184 E(BOND)=3501.653 E(ANGL)=3191.384 | | E(DIHE)=2693.882 E(IMPR)=315.720 E(VDW )=540.734 E(ELEC)=-23384.447 | | E(HARM)=0.000 E(CDIH)=25.418 E(NCS )=0.000 E(NOE )=96.134 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.132 E(kin)=59.814 temperature=2.790 | | Etotal =63.403 grad(E)=0.263 E(BOND)=64.280 E(ANGL)=43.599 | | E(DIHE)=12.394 E(IMPR)=9.423 E(VDW )=22.609 E(ELEC)=43.565 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=10.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1477.094 E(kin)=10736.701 temperature=500.830 | | Etotal =-12213.795 grad(E)=36.835 E(BOND)=3620.082 E(ANGL)=3175.001 | | E(DIHE)=2774.020 E(IMPR)=299.357 E(VDW )=485.824 E(ELEC)=-22714.579 | | E(HARM)=0.000 E(CDIH)=27.517 E(NCS )=0.000 E(NOE )=118.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=632.539 E(kin)=84.558 temperature=3.944 | | Etotal =638.955 grad(E)=0.548 E(BOND)=113.251 E(ANGL)=71.024 | | E(DIHE)=134.535 E(IMPR)=22.174 E(VDW )=115.849 E(ELEC)=511.575 | | E(HARM)=0.000 E(CDIH)=6.379 E(NCS )=0.000 E(NOE )=16.641 | | 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 874837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 879662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 881434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 883506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2459.986 E(kin)=10745.994 temperature=501.263 | | Etotal =-13205.981 grad(E)=35.608 E(BOND)=3558.284 E(ANGL)=3101.454 | | E(DIHE)=2708.550 E(IMPR)=325.897 E(VDW )=347.454 E(ELEC)=-23364.976 | | E(HARM)=0.000 E(CDIH)=22.894 E(NCS )=0.000 E(NOE )=94.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2361.819 E(kin)=10743.171 temperature=501.132 | | Etotal =-13104.990 grad(E)=36.093 E(BOND)=3481.738 E(ANGL)=3166.375 | | E(DIHE)=2687.629 E(IMPR)=313.724 E(VDW )=455.957 E(ELEC)=-23348.592 | | E(HARM)=0.000 E(CDIH)=29.180 E(NCS )=0.000 E(NOE )=109.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.803 E(kin)=59.846 temperature=2.792 | | Etotal =78.674 grad(E)=0.346 E(BOND)=59.867 E(ANGL)=52.255 | | E(DIHE)=13.113 E(IMPR)=9.016 E(VDW )=81.041 E(ELEC)=86.040 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=9.504 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1557.523 E(kin)=10737.290 temperature=500.857 | | Etotal =-12294.813 grad(E)=36.767 E(BOND)=3607.506 E(ANGL)=3174.217 | | E(DIHE)=2766.167 E(IMPR)=300.663 E(VDW )=483.109 E(ELEC)=-22772.216 | | E(HARM)=0.000 E(CDIH)=27.668 E(NCS )=0.000 E(NOE )=118.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=654.756 E(kin)=82.638 temperature=3.855 | | Etotal =661.325 grad(E)=0.574 E(BOND)=116.479 E(ANGL)=69.572 | | E(DIHE)=130.716 E(IMPR)=21.713 E(VDW )=113.453 E(ELEC)=521.355 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=16.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 885705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 888036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 889627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 891580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 893643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2590.449 E(kin)=10803.433 temperature=503.943 | | Etotal =-13393.882 grad(E)=35.942 E(BOND)=3526.664 E(ANGL)=3116.499 | | E(DIHE)=2671.548 E(IMPR)=294.870 E(VDW )=320.494 E(ELEC)=-23471.278 | | E(HARM)=0.000 E(CDIH)=30.478 E(NCS )=0.000 E(NOE )=116.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2538.212 E(kin)=10738.528 temperature=500.915 | | Etotal =-13276.740 grad(E)=35.912 E(BOND)=3456.375 E(ANGL)=3180.512 | | E(DIHE)=2696.509 E(IMPR)=313.187 E(VDW )=388.106 E(ELEC)=-23458.003 | | E(HARM)=0.000 E(CDIH)=26.948 E(NCS )=0.000 E(NOE )=119.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.913 E(kin)=58.139 temperature=2.712 | | Etotal =64.045 grad(E)=0.264 E(BOND)=44.868 E(ANGL)=46.630 | | E(DIHE)=12.358 E(IMPR)=11.695 E(VDW )=32.401 E(ELEC)=60.343 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=11.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1639.247 E(kin)=10737.393 temperature=500.862 | | Etotal =-12376.640 grad(E)=36.696 E(BOND)=3594.911 E(ANGL)=3174.742 | | E(DIHE)=2760.362 E(IMPR)=301.707 E(VDW )=475.192 E(ELEC)=-22829.365 | | E(HARM)=0.000 E(CDIH)=27.608 E(NCS )=0.000 E(NOE )=118.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=683.057 E(kin)=80.881 temperature=3.773 | | Etotal =689.129 grad(E)=0.603 E(BOND)=119.788 E(ANGL)=67.978 | | E(DIHE)=126.673 E(IMPR)=21.343 E(VDW )=112.143 E(ELEC)=534.219 | | E(HARM)=0.000 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=16.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 895520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 899458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2531.773 E(kin)=10703.453 temperature=499.279 | | Etotal =-13235.226 grad(E)=36.086 E(BOND)=3488.865 E(ANGL)=3201.773 | | E(DIHE)=2667.437 E(IMPR)=329.418 E(VDW )=521.027 E(ELEC)=-23597.145 | | E(HARM)=0.000 E(CDIH)=29.130 E(NCS )=0.000 E(NOE )=124.268 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2691.542 E(kin)=10709.737 temperature=499.572 | | Etotal =-13401.279 grad(E)=35.776 E(BOND)=3444.538 E(ANGL)=3135.096 | | E(DIHE)=2678.762 E(IMPR)=311.138 E(VDW )=417.412 E(ELEC)=-23523.802 | | E(HARM)=0.000 E(CDIH)=29.052 E(NCS )=0.000 E(NOE )=106.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.788 E(kin)=81.771 temperature=3.814 | | Etotal =125.147 grad(E)=0.279 E(BOND)=50.638 E(ANGL)=54.717 | | E(DIHE)=9.438 E(IMPR)=8.456 E(VDW )=79.441 E(ELEC)=73.446 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=9.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1720.193 E(kin)=10735.265 temperature=500.763 | | Etotal =-12455.458 grad(E)=36.625 E(BOND)=3583.344 E(ANGL)=3171.692 | | E(DIHE)=2754.085 E(IMPR)=302.432 E(VDW )=470.747 E(ELEC)=-22882.783 | | E(HARM)=0.000 E(CDIH)=27.719 E(NCS )=0.000 E(NOE )=117.306 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=714.089 E(kin)=81.285 temperature=3.792 | | Etotal =717.022 grad(E)=0.634 E(BOND)=122.672 E(ANGL)=67.879 | | E(DIHE)=123.659 E(IMPR)=20.792 E(VDW )=111.045 E(ELEC)=545.979 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=15.913 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 905232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 906803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 908521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 910241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2671.944 E(kin)=10746.742 temperature=501.298 | | Etotal =-13418.686 grad(E)=35.984 E(BOND)=3467.630 E(ANGL)=3168.164 | | E(DIHE)=2670.713 E(IMPR)=324.738 E(VDW )=316.754 E(ELEC)=-23499.661 | | E(HARM)=0.000 E(CDIH)=27.281 E(NCS )=0.000 E(NOE )=105.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2637.387 E(kin)=10738.487 temperature=500.913 | | Etotal =-13375.874 grad(E)=35.811 E(BOND)=3447.453 E(ANGL)=3151.334 | | E(DIHE)=2675.486 E(IMPR)=319.173 E(VDW )=367.967 E(ELEC)=-23471.424 | | E(HARM)=0.000 E(CDIH)=28.746 E(NCS )=0.000 E(NOE )=105.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.673 E(kin)=66.996 temperature=3.125 | | Etotal =75.191 grad(E)=0.239 E(BOND)=35.094 E(ANGL)=40.528 | | E(DIHE)=9.673 E(IMPR)=7.352 E(VDW )=56.244 E(ELEC)=48.772 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=11.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1785.707 E(kin)=10735.496 temperature=500.774 | | Etotal =-12521.202 grad(E)=36.567 E(BOND)=3573.638 E(ANGL)=3170.238 | | E(DIHE)=2748.471 E(IMPR)=303.628 E(VDW )=463.406 E(ELEC)=-22924.829 | | E(HARM)=0.000 E(CDIH)=27.792 E(NCS )=0.000 E(NOE )=116.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=727.680 E(kin)=80.353 temperature=3.748 | | Etotal =730.747 grad(E)=0.649 E(BOND)=123.637 E(ANGL)=66.507 | | E(DIHE)=120.895 E(IMPR)=20.588 E(VDW )=111.252 E(ELEC)=547.680 | | E(HARM)=0.000 E(CDIH)=6.166 E(NCS )=0.000 E(NOE )=15.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 911886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 913645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 915379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 916991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2889.220 E(kin)=10765.424 temperature=502.170 | | Etotal =-13654.644 grad(E)=35.572 E(BOND)=3424.707 E(ANGL)=3074.452 | | E(DIHE)=2672.415 E(IMPR)=313.605 E(VDW )=308.647 E(ELEC)=-23580.561 | | E(HARM)=0.000 E(CDIH)=28.615 E(NCS )=0.000 E(NOE )=103.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2828.652 E(kin)=10745.174 temperature=501.225 | | Etotal =-13573.826 grad(E)=35.649 E(BOND)=3430.188 E(ANGL)=3143.476 | | E(DIHE)=2653.985 E(IMPR)=305.412 E(VDW )=310.512 E(ELEC)=-23557.076 | | E(HARM)=0.000 E(CDIH)=27.395 E(NCS )=0.000 E(NOE )=112.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.670 E(kin)=63.023 temperature=2.940 | | Etotal =93.246 grad(E)=0.204 E(BOND)=45.766 E(ANGL)=41.816 | | E(DIHE)=11.971 E(IMPR)=9.494 E(VDW )=27.330 E(ELEC)=35.252 | | E(HARM)=0.000 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=10.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1855.236 E(kin)=10736.141 temperature=500.804 | | Etotal =-12591.377 grad(E)=36.506 E(BOND)=3564.074 E(ANGL)=3168.454 | | E(DIHE)=2742.172 E(IMPR)=303.747 E(VDW )=453.213 E(ELEC)=-22966.979 | | E(HARM)=0.000 E(CDIH)=27.766 E(NCS )=0.000 E(NOE )=116.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=749.933 E(kin)=79.352 temperature=3.702 | | Etotal =753.601 grad(E)=0.670 E(BOND)=125.248 E(ANGL)=65.494 | | E(DIHE)=119.190 E(IMPR)=20.046 E(VDW )=114.263 E(ELEC)=552.188 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=15.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 920213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2824.104 E(kin)=10636.993 temperature=496.179 | | Etotal =-13461.098 grad(E)=35.700 E(BOND)=3421.031 E(ANGL)=3181.635 | | E(DIHE)=2665.883 E(IMPR)=317.398 E(VDW )=303.222 E(ELEC)=-23496.970 | | E(HARM)=0.000 E(CDIH)=35.015 E(NCS )=0.000 E(NOE )=111.688 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2850.638 E(kin)=10707.013 temperature=499.445 | | Etotal =-13557.651 grad(E)=35.627 E(BOND)=3428.298 E(ANGL)=3150.677 | | E(DIHE)=2676.234 E(IMPR)=304.318 E(VDW )=319.849 E(ELEC)=-23570.556 | | E(HARM)=0.000 E(CDIH)=26.992 E(NCS )=0.000 E(NOE )=106.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.714 E(kin)=49.434 temperature=2.306 | | Etotal =53.071 grad(E)=0.193 E(BOND)=45.961 E(ANGL)=34.824 | | E(DIHE)=13.270 E(IMPR)=7.220 E(VDW )=26.972 E(ELEC)=35.791 | | E(HARM)=0.000 E(CDIH)=6.483 E(NCS )=0.000 E(NOE )=7.515 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1917.449 E(kin)=10734.320 temperature=500.719 | | Etotal =-12651.769 grad(E)=36.451 E(BOND)=3555.588 E(ANGL)=3167.343 | | E(DIHE)=2738.050 E(IMPR)=303.783 E(VDW )=444.878 E(ELEC)=-23004.702 | | E(HARM)=0.000 E(CDIH)=27.718 E(NCS )=0.000 E(NOE )=115.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=765.089 E(kin)=78.139 temperature=3.645 | | Etotal =766.358 grad(E)=0.684 E(BOND)=126.170 E(ANGL)=64.154 | | E(DIHE)=116.551 E(IMPR)=19.493 E(VDW )=115.446 E(ELEC)=554.329 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=15.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 927891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2771.550 E(kin)=10757.811 temperature=501.815 | | Etotal =-13529.361 grad(E)=35.594 E(BOND)=3375.038 E(ANGL)=3132.971 | | E(DIHE)=2680.335 E(IMPR)=326.583 E(VDW )=400.319 E(ELEC)=-23573.676 | | E(HARM)=0.000 E(CDIH)=33.307 E(NCS )=0.000 E(NOE )=95.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2782.686 E(kin)=10715.449 temperature=499.839 | | Etotal =-13498.135 grad(E)=35.671 E(BOND)=3433.069 E(ANGL)=3145.690 | | E(DIHE)=2680.379 E(IMPR)=321.019 E(VDW )=333.014 E(ELEC)=-23554.651 | | E(HARM)=0.000 E(CDIH)=26.983 E(NCS )=0.000 E(NOE )=116.361 | | 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)=30.007 E(kin)=46.821 temperature=2.184 | | Etotal =51.299 grad(E)=0.148 E(BOND)=40.543 E(ANGL)=32.270 | | E(DIHE)=8.493 E(IMPR)=7.475 E(VDW )=36.798 E(ELEC)=36.510 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=10.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1968.345 E(kin)=10733.210 temperature=500.667 | | Etotal =-12701.556 grad(E)=36.405 E(BOND)=3548.381 E(ANGL)=3166.069 | | E(DIHE)=2734.658 E(IMPR)=304.797 E(VDW )=438.297 E(ELEC)=-23037.052 | | E(HARM)=0.000 E(CDIH)=27.674 E(NCS )=0.000 E(NOE )=115.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=769.693 E(kin)=76.780 temperature=3.582 | | Etotal =769.786 grad(E)=0.690 E(BOND)=126.136 E(ANGL)=62.935 | | E(DIHE)=113.901 E(IMPR)=19.426 E(VDW )=115.396 E(ELEC)=553.198 | | E(HARM)=0.000 E(CDIH)=6.127 E(NCS )=0.000 E(NOE )=15.212 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 933471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2845.458 E(kin)=10730.168 temperature=500.525 | | Etotal =-13575.626 grad(E)=35.529 E(BOND)=3380.563 E(ANGL)=3165.969 | | E(DIHE)=2682.614 E(IMPR)=305.897 E(VDW )=395.614 E(ELEC)=-23634.295 | | E(HARM)=0.000 E(CDIH)=24.133 E(NCS )=0.000 E(NOE )=103.879 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2857.249 E(kin)=10727.403 temperature=500.396 | | Etotal =-13584.652 grad(E)=35.633 E(BOND)=3419.903 E(ANGL)=3110.330 | | E(DIHE)=2676.735 E(IMPR)=314.928 E(VDW )=378.204 E(ELEC)=-23613.256 | | E(HARM)=0.000 E(CDIH)=27.784 E(NCS )=0.000 E(NOE )=100.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.219 E(kin)=57.605 temperature=2.687 | | Etotal =68.159 grad(E)=0.170 E(BOND)=49.722 E(ANGL)=45.358 | | E(DIHE)=11.229 E(IMPR)=10.979 E(VDW )=28.126 E(ELEC)=40.817 | | E(HARM)=0.000 E(CDIH)=7.380 E(NCS )=0.000 E(NOE )=6.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2017.729 E(kin)=10732.888 temperature=500.652 | | Etotal =-12750.616 grad(E)=36.362 E(BOND)=3541.244 E(ANGL)=3162.972 | | E(DIHE)=2731.440 E(IMPR)=305.359 E(VDW )=434.959 E(ELEC)=-23069.064 | | E(HARM)=0.000 E(CDIH)=27.681 E(NCS )=0.000 E(NOE )=114.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=775.326 E(kin)=75.854 temperature=3.538 | | Etotal =775.130 grad(E)=0.694 E(BOND)=126.609 E(ANGL)=63.388 | | E(DIHE)=111.516 E(IMPR)=19.196 E(VDW )=113.180 E(ELEC)=553.660 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=15.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 938368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3048.274 E(kin)=10797.068 temperature=503.646 | | Etotal =-13845.343 grad(E)=35.717 E(BOND)=3370.195 E(ANGL)=3092.494 | | E(DIHE)=2635.119 E(IMPR)=310.440 E(VDW )=322.853 E(ELEC)=-23694.676 | | E(HARM)=0.000 E(CDIH)=20.311 E(NCS )=0.000 E(NOE )=97.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2890.923 E(kin)=10747.554 temperature=501.336 | | Etotal =-13638.477 grad(E)=35.608 E(BOND)=3421.907 E(ANGL)=3116.009 | | E(DIHE)=2662.185 E(IMPR)=307.969 E(VDW )=331.270 E(ELEC)=-23606.983 | | E(HARM)=0.000 E(CDIH)=25.137 E(NCS )=0.000 E(NOE )=104.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.475 E(kin)=55.941 temperature=2.609 | | Etotal =96.359 grad(E)=0.213 E(BOND)=36.292 E(ANGL)=35.766 | | E(DIHE)=14.639 E(IMPR)=4.730 E(VDW )=27.879 E(ELEC)=46.178 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=8.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2063.686 E(kin)=10733.660 temperature=500.688 | | Etotal =-12797.346 grad(E)=36.323 E(BOND)=3534.963 E(ANGL)=3160.501 | | E(DIHE)=2727.795 E(IMPR)=305.497 E(VDW )=429.502 E(ELEC)=-23097.375 | | E(HARM)=0.000 E(CDIH)=27.547 E(NCS )=0.000 E(NOE )=114.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=779.529 E(kin)=75.009 temperature=3.499 | | Etotal =780.384 grad(E)=0.698 E(BOND)=126.355 E(ANGL)=63.118 | | E(DIHE)=109.689 E(IMPR)=18.725 E(VDW )=112.750 E(ELEC)=552.219 | | E(HARM)=0.000 E(CDIH)=6.151 E(NCS )=0.000 E(NOE )=15.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 941310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3035.533 E(kin)=10704.741 temperature=499.339 | | Etotal =-13740.274 grad(E)=35.638 E(BOND)=3359.754 E(ANGL)=3160.796 | | E(DIHE)=2621.800 E(IMPR)=315.605 E(VDW )=180.531 E(ELEC)=-23488.239 | | E(HARM)=0.000 E(CDIH)=21.492 E(NCS )=0.000 E(NOE )=87.987 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3004.722 E(kin)=10714.112 temperature=499.776 | | Etotal =-13718.833 grad(E)=35.553 E(BOND)=3410.518 E(ANGL)=3140.986 | | E(DIHE)=2622.380 E(IMPR)=320.778 E(VDW )=255.104 E(ELEC)=-23596.453 | | E(HARM)=0.000 E(CDIH)=28.187 E(NCS )=0.000 E(NOE )=99.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.268 E(kin)=54.381 temperature=2.537 | | Etotal =55.135 grad(E)=0.200 E(BOND)=50.939 E(ANGL)=60.009 | | E(DIHE)=11.114 E(IMPR)=4.813 E(VDW )=60.559 E(ELEC)=76.933 | | E(HARM)=0.000 E(CDIH)=6.725 E(NCS )=0.000 E(NOE )=7.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2110.738 E(kin)=10732.682 temperature=500.643 | | Etotal =-12843.420 grad(E)=36.284 E(BOND)=3528.740 E(ANGL)=3159.525 | | E(DIHE)=2722.524 E(IMPR)=306.261 E(VDW )=420.782 E(ELEC)=-23122.329 | | E(HARM)=0.000 E(CDIH)=27.579 E(NCS )=0.000 E(NOE )=113.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=787.021 E(kin)=74.237 temperature=3.463 | | Etotal =786.788 grad(E)=0.702 E(BOND)=126.620 E(ANGL)=63.110 | | E(DIHE)=109.381 E(IMPR)=18.583 E(VDW )=117.068 E(ELEC)=549.386 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=15.216 | | 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 943506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2872.521 E(kin)=10739.491 temperature=500.960 | | Etotal =-13612.011 grad(E)=35.649 E(BOND)=3464.924 E(ANGL)=3101.412 | | E(DIHE)=2649.485 E(IMPR)=317.071 E(VDW )=159.793 E(ELEC)=-23425.564 | | E(HARM)=0.000 E(CDIH)=24.803 E(NCS )=0.000 E(NOE )=96.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2920.418 E(kin)=10699.862 temperature=499.112 | | Etotal =-13620.281 grad(E)=35.660 E(BOND)=3423.404 E(ANGL)=3140.823 | | E(DIHE)=2643.416 E(IMPR)=313.541 E(VDW )=196.091 E(ELEC)=-23463.706 | | E(HARM)=0.000 E(CDIH)=30.056 E(NCS )=0.000 E(NOE )=96.095 | | 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 50 steps ----------------------- | E(kin)+E(total)=73.481 E(kin)=59.513 temperature=2.776 | | Etotal =81.189 grad(E)=0.196 E(BOND)=38.862 E(ANGL)=48.068 | | E(DIHE)=8.476 E(IMPR)=6.053 E(VDW )=17.737 E(ELEC)=40.396 | | E(HARM)=0.000 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=8.963 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2149.294 E(kin)=10731.119 temperature=500.570 | | Etotal =-12880.414 grad(E)=36.254 E(BOND)=3523.724 E(ANGL)=3158.634 | | E(DIHE)=2718.757 E(IMPR)=306.608 E(VDW )=410.082 E(ELEC)=-23138.585 | | E(HARM)=0.000 E(CDIH)=27.697 E(NCS )=0.000 E(NOE )=112.669 | | 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 1050 steps ----------------------- | E(kin)+E(total)=787.334 E(kin)=73.934 temperature=3.449 | | Etotal =785.647 grad(E)=0.699 E(BOND)=125.874 E(ANGL)=62.602 | | E(DIHE)=108.082 E(IMPR)=18.249 E(VDW )=123.923 E(ELEC)=541.125 | | E(HARM)=0.000 E(CDIH)=6.207 E(NCS )=0.000 E(NOE )=15.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 944348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3026.956 E(kin)=10730.433 temperature=500.538 | | Etotal =-13757.389 grad(E)=35.593 E(BOND)=3488.515 E(ANGL)=3069.166 | | E(DIHE)=2613.222 E(IMPR)=324.168 E(VDW )=234.456 E(ELEC)=-23640.754 | | E(HARM)=0.000 E(CDIH)=33.349 E(NCS )=0.000 E(NOE )=120.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3003.813 E(kin)=10737.486 temperature=500.867 | | Etotal =-13741.299 grad(E)=35.600 E(BOND)=3411.155 E(ANGL)=3140.736 | | E(DIHE)=2634.576 E(IMPR)=326.602 E(VDW )=207.845 E(ELEC)=-23596.761 | | E(HARM)=0.000 E(CDIH)=29.780 E(NCS )=0.000 E(NOE )=104.768 | | 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 50 steps ----------------------- | E(kin)+E(total)=63.448 E(kin)=56.333 temperature=2.628 | | Etotal =69.625 grad(E)=0.221 E(BOND)=54.096 E(ANGL)=32.248 | | E(DIHE)=19.985 E(IMPR)=8.127 E(VDW )=45.528 E(ELEC)=48.959 | | E(HARM)=0.000 E(CDIH)=6.588 E(NCS )=0.000 E(NOE )=11.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2188.136 E(kin)=10731.409 temperature=500.583 | | Etotal =-12919.545 grad(E)=36.225 E(BOND)=3518.608 E(ANGL)=3157.821 | | E(DIHE)=2714.931 E(IMPR)=307.516 E(VDW )=400.890 E(ELEC)=-23159.411 | | E(HARM)=0.000 E(CDIH)=27.791 E(NCS )=0.000 E(NOE )=112.310 | | 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 1100 steps ----------------------- | E(kin)+E(total)=789.673 E(kin)=73.237 temperature=3.416 | | Etotal =788.391 grad(E)=0.698 E(BOND)=125.726 E(ANGL)=61.661 | | E(DIHE)=107.127 E(IMPR)=18.391 E(VDW )=128.560 E(ELEC)=537.330 | | E(HARM)=0.000 E(CDIH)=6.240 E(NCS )=0.000 E(NOE )=15.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3065.178 E(kin)=10805.075 temperature=504.019 | | Etotal =-13870.253 grad(E)=35.468 E(BOND)=3348.482 E(ANGL)=3095.809 | | E(DIHE)=2655.611 E(IMPR)=302.721 E(VDW )=166.112 E(ELEC)=-23571.677 | | E(HARM)=0.000 E(CDIH)=37.751 E(NCS )=0.000 E(NOE )=94.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3010.441 E(kin)=10725.295 temperature=500.298 | | Etotal =-13735.736 grad(E)=35.606 E(BOND)=3406.887 E(ANGL)=3086.676 | | E(DIHE)=2642.909 E(IMPR)=311.085 E(VDW )=205.780 E(ELEC)=-23542.838 | | E(HARM)=0.000 E(CDIH)=30.497 E(NCS )=0.000 E(NOE )=123.268 | | 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)=24.213 E(kin)=55.188 temperature=2.574 | | Etotal =59.014 grad(E)=0.115 E(BOND)=54.082 E(ANGL)=43.209 | | E(DIHE)=16.715 E(IMPR)=5.355 E(VDW )=40.537 E(ELEC)=54.260 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=12.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2223.889 E(kin)=10731.143 temperature=500.571 | | Etotal =-12955.031 grad(E)=36.198 E(BOND)=3513.750 E(ANGL)=3154.727 | | E(DIHE)=2711.799 E(IMPR)=307.671 E(VDW )=392.407 E(ELEC)=-23176.082 | | E(HARM)=0.000 E(CDIH)=27.909 E(NCS )=0.000 E(NOE )=112.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=790.328 E(kin)=72.557 temperature=3.385 | | Etotal =788.919 grad(E)=0.695 E(BOND)=125.562 E(ANGL)=62.677 | | E(DIHE)=105.855 E(IMPR)=18.036 E(VDW )=132.150 E(ELEC)=531.425 | | E(HARM)=0.000 E(CDIH)=6.218 E(NCS )=0.000 E(NOE )=15.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 947032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2906.810 E(kin)=10686.986 temperature=498.511 | | Etotal =-13593.797 grad(E)=35.973 E(BOND)=3383.450 E(ANGL)=3166.630 | | E(DIHE)=2669.714 E(IMPR)=321.024 E(VDW )=219.314 E(ELEC)=-23502.306 | | E(HARM)=0.000 E(CDIH)=32.026 E(NCS )=0.000 E(NOE )=116.352 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3050.627 E(kin)=10698.356 temperature=499.041 | | Etotal =-13748.983 grad(E)=35.620 E(BOND)=3397.766 E(ANGL)=3106.412 | | E(DIHE)=2660.153 E(IMPR)=303.923 E(VDW )=154.511 E(ELEC)=-23502.720 | | E(HARM)=0.000 E(CDIH)=28.765 E(NCS )=0.000 E(NOE )=102.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.425 E(kin)=71.623 temperature=3.341 | | Etotal =123.533 grad(E)=0.302 E(BOND)=53.553 E(ANGL)=33.599 | | E(DIHE)=7.733 E(IMPR)=11.695 E(VDW )=33.279 E(ELEC)=66.816 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=13.084 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2258.336 E(kin)=10729.777 temperature=500.507 | | Etotal =-12988.113 grad(E)=36.174 E(BOND)=3508.918 E(ANGL)=3152.714 | | E(DIHE)=2709.648 E(IMPR)=307.515 E(VDW )=382.494 E(ELEC)=-23189.692 | | E(HARM)=0.000 E(CDIH)=27.945 E(NCS )=0.000 E(NOE )=112.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=791.358 E(kin)=72.813 temperature=3.396 | | Etotal =788.838 grad(E)=0.693 E(BOND)=125.561 E(ANGL)=62.490 | | E(DIHE)=104.150 E(IMPR)=17.833 E(VDW )=137.993 E(ELEC)=524.491 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=15.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 948652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3108.665 E(kin)=10770.930 temperature=502.427 | | Etotal =-13879.595 grad(E)=35.495 E(BOND)=3344.744 E(ANGL)=3140.899 | | E(DIHE)=2600.311 E(IMPR)=300.449 E(VDW )=239.863 E(ELEC)=-23636.490 | | E(HARM)=0.000 E(CDIH)=23.069 E(NCS )=0.000 E(NOE )=107.559 | | 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)=-3038.136 E(kin)=10743.908 temperature=501.166 | | Etotal =-13782.044 grad(E)=35.676 E(BOND)=3413.002 E(ANGL)=3156.148 | | E(DIHE)=2637.865 E(IMPR)=322.879 E(VDW )=212.592 E(ELEC)=-23658.083 | | E(HARM)=0.000 E(CDIH)=28.655 E(NCS )=0.000 E(NOE )=104.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.538 E(kin)=55.898 temperature=2.607 | | Etotal =90.916 grad(E)=0.180 E(BOND)=42.203 E(ANGL)=31.776 | | E(DIHE)=21.925 E(IMPR)=9.465 E(VDW )=25.500 E(ELEC)=50.349 | | E(HARM)=0.000 E(CDIH)=7.514 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 1250 steps ----------------------------- | E(kin)+E(total)=-2289.528 E(kin)=10730.342 temperature=500.533 | | Etotal =-13019.870 grad(E)=36.154 E(BOND)=3505.081 E(ANGL)=3152.852 | | E(DIHE)=2706.776 E(IMPR)=308.130 E(VDW )=375.698 E(ELEC)=-23208.428 | | E(HARM)=0.000 E(CDIH)=27.973 E(NCS )=0.000 E(NOE )=112.048 | | 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 1250 steps ----------------------- | E(kin)+E(total)=790.465 E(kin)=72.266 temperature=3.371 | | Etotal =788.613 grad(E)=0.687 E(BOND)=124.738 E(ANGL)=61.560 | | E(DIHE)=103.104 E(IMPR)=17.831 E(VDW )=139.337 E(ELEC)=522.124 | | E(HARM)=0.000 E(CDIH)=6.258 E(NCS )=0.000 E(NOE )=15.351 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 950611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3177.463 E(kin)=10817.419 temperature=504.595 | | Etotal =-13994.883 grad(E)=35.388 E(BOND)=3408.446 E(ANGL)=3017.343 | | E(DIHE)=2649.932 E(IMPR)=302.940 E(VDW )=111.573 E(ELEC)=-23611.068 | | E(HARM)=0.000 E(CDIH)=32.319 E(NCS )=0.000 E(NOE )=93.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3113.061 E(kin)=10729.357 temperature=500.487 | | Etotal =-13842.418 grad(E)=35.623 E(BOND)=3389.507 E(ANGL)=3102.945 | | E(DIHE)=2629.068 E(IMPR)=305.375 E(VDW )=204.697 E(ELEC)=-23604.639 | | E(HARM)=0.000 E(CDIH)=27.567 E(NCS )=0.000 E(NOE )=103.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.789 E(kin)=55.258 temperature=2.578 | | Etotal =63.533 grad(E)=0.151 E(BOND)=50.806 E(ANGL)=45.824 | | E(DIHE)=16.247 E(IMPR)=6.579 E(VDW )=34.648 E(ELEC)=38.917 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=6.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2321.202 E(kin)=10730.304 temperature=500.532 | | Etotal =-13051.506 grad(E)=36.133 E(BOND)=3500.636 E(ANGL)=3150.932 | | E(DIHE)=2703.787 E(IMPR)=308.024 E(VDW )=369.121 E(ELEC)=-23223.667 | | E(HARM)=0.000 E(CDIH)=27.957 E(NCS )=0.000 E(NOE )=111.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=791.147 E(kin)=71.687 temperature=3.344 | | Etotal =789.410 grad(E)=0.682 E(BOND)=124.717 E(ANGL)=61.780 | | E(DIHE)=102.250 E(IMPR)=17.540 E(VDW )=140.697 E(ELEC)=517.680 | | E(HARM)=0.000 E(CDIH)=6.221 E(NCS )=0.000 E(NOE )=15.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 951085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3138.329 E(kin)=10660.262 temperature=497.264 | | Etotal =-13798.591 grad(E)=35.879 E(BOND)=3490.837 E(ANGL)=3115.892 | | E(DIHE)=2659.219 E(IMPR)=339.502 E(VDW )=160.445 E(ELEC)=-23690.200 | | E(HARM)=0.000 E(CDIH)=27.983 E(NCS )=0.000 E(NOE )=97.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3187.563 E(kin)=10711.640 temperature=499.661 | | Etotal =-13899.203 grad(E)=35.497 E(BOND)=3380.494 E(ANGL)=3128.143 | | E(DIHE)=2660.771 E(IMPR)=322.435 E(VDW )=148.025 E(ELEC)=-23661.972 | | E(HARM)=0.000 E(CDIH)=29.790 E(NCS )=0.000 E(NOE )=93.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.810 E(kin)=48.995 temperature=2.285 | | Etotal =55.892 grad(E)=0.178 E(BOND)=47.965 E(ANGL)=38.216 | | E(DIHE)=7.045 E(IMPR)=7.444 E(VDW )=21.177 E(ELEC)=36.103 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=3.949 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2353.290 E(kin)=10729.613 temperature=500.499 | | Etotal =-13082.903 grad(E)=36.110 E(BOND)=3496.186 E(ANGL)=3150.088 | | E(DIHE)=2702.194 E(IMPR)=308.558 E(VDW )=360.933 E(ELEC)=-23239.900 | | E(HARM)=0.000 E(CDIH)=28.025 E(NCS )=0.000 E(NOE )=111.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=793.431 E(kin)=71.063 temperature=3.315 | | Etotal =791.095 grad(E)=0.681 E(BOND)=124.813 E(ANGL)=61.221 | | E(DIHE)=100.676 E(IMPR)=17.485 E(VDW )=144.300 E(ELEC)=514.749 | | E(HARM)=0.000 E(CDIH)=6.197 E(NCS )=0.000 E(NOE )=15.352 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 949976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3116.814 E(kin)=10658.932 temperature=497.202 | | Etotal =-13775.746 grad(E)=35.296 E(BOND)=3396.398 E(ANGL)=3097.289 | | E(DIHE)=2629.189 E(IMPR)=321.256 E(VDW )=295.009 E(ELEC)=-23679.094 | | E(HARM)=0.000 E(CDIH)=37.723 E(NCS )=0.000 E(NOE )=126.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3175.308 E(kin)=10714.115 temperature=499.776 | | Etotal =-13889.423 grad(E)=35.470 E(BOND)=3377.962 E(ANGL)=3110.049 | | E(DIHE)=2652.753 E(IMPR)=317.817 E(VDW )=210.605 E(ELEC)=-23696.032 | | E(HARM)=0.000 E(CDIH)=30.580 E(NCS )=0.000 E(NOE )=106.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.890 E(kin)=54.484 temperature=2.541 | | Etotal =63.374 grad(E)=0.271 E(BOND)=46.554 E(ANGL)=37.680 | | E(DIHE)=10.869 E(IMPR)=11.392 E(VDW )=53.510 E(ELEC)=74.376 | | E(HARM)=0.000 E(CDIH)=6.633 E(NCS )=0.000 E(NOE )=10.769 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2382.648 E(kin)=10729.059 temperature=500.474 | | Etotal =-13111.707 grad(E)=36.087 E(BOND)=3491.964 E(ANGL)=3148.658 | | E(DIHE)=2700.428 E(IMPR)=308.888 E(VDW )=355.564 E(ELEC)=-23256.190 | | E(HARM)=0.000 E(CDIH)=28.117 E(NCS )=0.000 E(NOE )=110.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=793.942 E(kin)=70.597 temperature=3.293 | | Etotal =791.218 grad(E)=0.681 E(BOND)=124.822 E(ANGL)=60.993 | | E(DIHE)=99.308 E(IMPR)=17.390 E(VDW )=144.774 E(ELEC)=512.705 | | E(HARM)=0.000 E(CDIH)=6.231 E(NCS )=0.000 E(NOE )=15.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 948930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3002.159 E(kin)=10639.332 temperature=496.288 | | Etotal =-13641.491 grad(E)=35.969 E(BOND)=3465.528 E(ANGL)=3183.821 | | E(DIHE)=2666.613 E(IMPR)=315.491 E(VDW )=138.756 E(ELEC)=-23554.090 | | E(HARM)=0.000 E(CDIH)=27.781 E(NCS )=0.000 E(NOE )=114.609 | | 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)=-3006.526 E(kin)=10706.529 temperature=499.423 | | Etotal =-13713.056 grad(E)=35.649 E(BOND)=3397.546 E(ANGL)=3124.269 | | E(DIHE)=2653.486 E(IMPR)=321.336 E(VDW )=220.069 E(ELEC)=-23573.759 | | E(HARM)=0.000 E(CDIH)=29.357 E(NCS )=0.000 E(NOE )=114.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.642 E(kin)=55.904 temperature=2.608 | | Etotal =48.859 grad(E)=0.208 E(BOND)=49.240 E(ANGL)=38.260 | | E(DIHE)=13.735 E(IMPR)=7.299 E(VDW )=38.289 E(ELEC)=45.518 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=9.860 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2404.161 E(kin)=10728.282 temperature=500.437 | | Etotal =-13132.443 grad(E)=36.072 E(BOND)=3488.708 E(ANGL)=3147.817 | | E(DIHE)=2698.810 E(IMPR)=309.318 E(VDW )=350.891 E(ELEC)=-23267.141 | | E(HARM)=0.000 E(CDIH)=28.159 E(NCS )=0.000 E(NOE )=110.995 | | 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 1450 steps ----------------------- | E(kin)+E(total)=788.410 E(kin)=70.262 temperature=3.277 | | Etotal =785.214 grad(E)=0.675 E(BOND)=124.193 E(ANGL)=60.515 | | E(DIHE)=97.989 E(IMPR)=17.291 E(VDW )=144.563 E(ELEC)=507.180 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=15.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 947895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3008.678 E(kin)=10676.646 temperature=498.029 | | Etotal =-13685.324 grad(E)=35.848 E(BOND)=3420.675 E(ANGL)=3211.760 | | E(DIHE)=2622.082 E(IMPR)=316.764 E(VDW )=169.135 E(ELEC)=-23548.980 | | E(HARM)=0.000 E(CDIH)=26.902 E(NCS )=0.000 E(NOE )=96.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3020.045 E(kin)=10719.640 temperature=500.034 | | Etotal =-13739.685 grad(E)=35.647 E(BOND)=3406.782 E(ANGL)=3155.001 | | E(DIHE)=2623.831 E(IMPR)=324.793 E(VDW )=171.603 E(ELEC)=-23559.452 | | E(HARM)=0.000 E(CDIH)=28.106 E(NCS )=0.000 E(NOE )=109.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.784 E(kin)=64.787 temperature=3.022 | | Etotal =76.988 grad(E)=0.246 E(BOND)=37.803 E(ANGL)=32.812 | | E(DIHE)=10.074 E(IMPR)=5.286 E(VDW )=19.801 E(ELEC)=46.254 | | E(HARM)=0.000 E(CDIH)=7.025 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2424.690 E(kin)=10727.994 temperature=500.424 | | Etotal =-13152.684 grad(E)=36.058 E(BOND)=3485.977 E(ANGL)=3148.057 | | E(DIHE)=2696.310 E(IMPR)=309.833 E(VDW )=344.915 E(ELEC)=-23276.885 | | E(HARM)=0.000 E(CDIH)=28.158 E(NCS )=0.000 E(NOE )=110.950 | | 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 1500 steps ----------------------- | E(kin)+E(total)=783.056 E(kin)=70.103 temperature=3.270 | | Etotal =779.800 grad(E)=0.669 E(BOND)=123.181 E(ANGL)=59.813 | | E(DIHE)=97.295 E(IMPR)=17.252 E(VDW )=145.776 E(ELEC)=501.479 | | E(HARM)=0.000 E(CDIH)=6.227 E(NCS )=0.000 E(NOE )=14.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2923.274 E(kin)=10630.083 temperature=495.857 | | Etotal =-13553.357 grad(E)=35.872 E(BOND)=3372.880 E(ANGL)=3210.038 | | E(DIHE)=2671.041 E(IMPR)=316.897 E(VDW )=104.205 E(ELEC)=-23371.202 | | E(HARM)=0.000 E(CDIH)=34.423 E(NCS )=0.000 E(NOE )=108.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2950.413 E(kin)=10708.006 temperature=499.491 | | Etotal =-13658.418 grad(E)=35.744 E(BOND)=3418.417 E(ANGL)=3169.889 | | E(DIHE)=2633.160 E(IMPR)=316.611 E(VDW )=109.586 E(ELEC)=-23446.456 | | E(HARM)=0.000 E(CDIH)=31.674 E(NCS )=0.000 E(NOE )=108.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.875 E(kin)=56.723 temperature=2.646 | | Etotal =65.432 grad(E)=0.154 E(BOND)=36.396 E(ANGL)=45.624 | | E(DIHE)=15.299 E(IMPR)=10.553 E(VDW )=18.821 E(ELEC)=61.649 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=7.971 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2441.649 E(kin)=10727.350 temperature=500.394 | | Etotal =-13168.998 grad(E)=36.048 E(BOND)=3483.798 E(ANGL)=3148.761 | | E(DIHE)=2694.273 E(IMPR)=310.052 E(VDW )=337.324 E(ELEC)=-23282.355 | | E(HARM)=0.000 E(CDIH)=28.271 E(NCS )=0.000 E(NOE )=110.877 | | 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 1550 steps ----------------------- | E(kin)+E(total)=775.940 E(kin)=69.801 temperature=3.256 | | Etotal =772.395 grad(E)=0.661 E(BOND)=121.940 E(ANGL)=59.533 | | E(DIHE)=96.401 E(IMPR)=17.119 E(VDW )=149.350 E(ELEC)=494.357 | | E(HARM)=0.000 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=14.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2887.903 E(kin)=10710.084 temperature=499.588 | | Etotal =-13597.987 grad(E)=35.916 E(BOND)=3401.719 E(ANGL)=3166.498 | | E(DIHE)=2635.887 E(IMPR)=301.891 E(VDW )=164.863 E(ELEC)=-23407.544 | | E(HARM)=0.000 E(CDIH)=28.947 E(NCS )=0.000 E(NOE )=109.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2846.279 E(kin)=10717.912 temperature=499.954 | | Etotal =-13564.192 grad(E)=35.784 E(BOND)=3419.283 E(ANGL)=3158.663 | | E(DIHE)=2643.936 E(IMPR)=312.962 E(VDW )=118.279 E(ELEC)=-23355.261 | | E(HARM)=0.000 E(CDIH)=29.905 E(NCS )=0.000 E(NOE )=108.041 | | 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)=43.603 E(kin)=62.862 temperature=2.932 | | Etotal =71.843 grad(E)=0.254 E(BOND)=45.713 E(ANGL)=44.427 | | E(DIHE)=8.778 E(IMPR)=7.936 E(VDW )=30.379 E(ELEC)=56.988 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=7.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2454.294 E(kin)=10727.055 temperature=500.380 | | Etotal =-13181.348 grad(E)=36.039 E(BOND)=3481.782 E(ANGL)=3149.070 | | E(DIHE)=2692.700 E(IMPR)=310.143 E(VDW )=330.479 E(ELEC)=-23284.633 | | E(HARM)=0.000 E(CDIH)=28.322 E(NCS )=0.000 E(NOE )=110.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=766.997 E(kin)=69.614 temperature=3.247 | | Etotal =763.440 grad(E)=0.654 E(BOND)=120.814 E(ANGL)=59.145 | | E(DIHE)=95.298 E(IMPR)=16.916 E(VDW )=151.953 E(ELEC)=486.841 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=14.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2913.351 E(kin)=10651.172 temperature=496.840 | | Etotal =-13564.522 grad(E)=35.763 E(BOND)=3487.481 E(ANGL)=3152.366 | | E(DIHE)=2606.121 E(IMPR)=320.357 E(VDW )=143.978 E(ELEC)=-23407.949 | | E(HARM)=0.000 E(CDIH)=24.304 E(NCS )=0.000 E(NOE )=108.821 | | 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)=-2919.066 E(kin)=10719.391 temperature=500.023 | | Etotal =-13638.458 grad(E)=35.734 E(BOND)=3414.895 E(ANGL)=3142.111 | | E(DIHE)=2618.669 E(IMPR)=302.729 E(VDW )=121.743 E(ELEC)=-23380.450 | | E(HARM)=0.000 E(CDIH)=27.155 E(NCS )=0.000 E(NOE )=114.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.191 E(kin)=48.440 temperature=2.260 | | Etotal =50.893 grad(E)=0.219 E(BOND)=42.337 E(ANGL)=46.647 | | E(DIHE)=9.305 E(IMPR)=7.616 E(VDW )=58.611 E(ELEC)=65.471 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=6.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2468.378 E(kin)=10726.822 temperature=500.369 | | Etotal =-13195.200 grad(E)=36.030 E(BOND)=3479.755 E(ANGL)=3148.859 | | E(DIHE)=2690.457 E(IMPR)=309.918 E(VDW )=324.153 E(ELEC)=-23287.537 | | E(HARM)=0.000 E(CDIH)=28.287 E(NCS )=0.000 E(NOE )=110.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=759.485 E(kin)=69.081 temperature=3.222 | | Etotal =755.908 grad(E)=0.647 E(BOND)=119.747 E(ANGL)=58.817 | | E(DIHE)=94.711 E(IMPR)=16.758 E(VDW )=154.190 E(ELEC)=479.825 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=14.411 | | 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 946267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2911.507 E(kin)=10761.862 temperature=502.004 | | Etotal =-13673.369 grad(E)=35.539 E(BOND)=3442.656 E(ANGL)=3105.158 | | E(DIHE)=2645.061 E(IMPR)=323.045 E(VDW )=131.908 E(ELEC)=-23432.516 | | E(HARM)=0.000 E(CDIH)=24.762 E(NCS )=0.000 E(NOE )=86.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2886.717 E(kin)=10721.123 temperature=500.103 | | Etotal =-13607.839 grad(E)=35.721 E(BOND)=3418.528 E(ANGL)=3165.292 | | E(DIHE)=2621.770 E(IMPR)=316.029 E(VDW )=171.926 E(ELEC)=-23438.834 | | E(HARM)=0.000 E(CDIH)=31.604 E(NCS )=0.000 E(NOE )=105.846 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.507 E(kin)=47.021 temperature=2.193 | | Etotal =51.614 grad(E)=0.180 E(BOND)=41.957 E(ANGL)=43.938 | | E(DIHE)=15.339 E(IMPR)=8.469 E(VDW )=24.129 E(ELEC)=42.587 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=6.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2480.682 E(kin)=10726.655 temperature=500.361 | | Etotal =-13207.336 grad(E)=36.021 E(BOND)=3477.954 E(ANGL)=3149.343 | | E(DIHE)=2688.437 E(IMPR)=310.098 E(VDW )=319.676 E(ELEC)=-23291.987 | | E(HARM)=0.000 E(CDIH)=28.384 E(NCS )=0.000 E(NOE )=110.758 | | 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 1700 steps ----------------------- | E(kin)+E(total)=751.577 E(kin)=68.540 temperature=3.197 | | Etotal =748.018 grad(E)=0.641 E(BOND)=118.644 E(ANGL)=58.499 | | E(DIHE)=94.064 E(IMPR)=16.606 E(VDW )=154.123 E(ELEC)=473.463 | | E(HARM)=0.000 E(CDIH)=6.210 E(NCS )=0.000 E(NOE )=14.263 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 946143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2925.892 E(kin)=10633.366 temperature=496.010 | | Etotal =-13559.257 grad(E)=35.982 E(BOND)=3479.024 E(ANGL)=3197.428 | | E(DIHE)=2632.461 E(IMPR)=323.508 E(VDW )=199.014 E(ELEC)=-23525.385 | | E(HARM)=0.000 E(CDIH)=24.030 E(NCS )=0.000 E(NOE )=110.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2931.829 E(kin)=10718.708 temperature=499.991 | | Etotal =-13650.537 grad(E)=35.722 E(BOND)=3412.543 E(ANGL)=3149.921 | | E(DIHE)=2648.535 E(IMPR)=330.806 E(VDW )=164.274 E(ELEC)=-23487.096 | | E(HARM)=0.000 E(CDIH)=28.134 E(NCS )=0.000 E(NOE )=102.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.411 E(kin)=49.610 temperature=2.314 | | Etotal =50.682 grad(E)=0.221 E(BOND)=50.137 E(ANGL)=31.911 | | E(DIHE)=6.938 E(IMPR)=12.497 E(VDW )=26.610 E(ELEC)=51.457 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=10.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2493.572 E(kin)=10726.428 temperature=500.351 | | Etotal =-13219.999 grad(E)=36.012 E(BOND)=3476.085 E(ANGL)=3149.359 | | E(DIHE)=2687.297 E(IMPR)=310.690 E(VDW )=315.236 E(ELEC)=-23297.561 | | E(HARM)=0.000 E(CDIH)=28.377 E(NCS )=0.000 E(NOE )=110.518 | | 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 1750 steps ----------------------- | E(kin)+E(total)=744.571 E(kin)=68.085 temperature=3.176 | | Etotal =740.992 grad(E)=0.634 E(BOND)=117.749 E(ANGL)=57.910 | | E(DIHE)=92.956 E(IMPR)=16.859 E(VDW )=154.161 E(ELEC)=467.862 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=14.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3104.986 E(kin)=10698.223 temperature=499.035 | | Etotal =-13803.209 grad(E)=35.599 E(BOND)=3329.316 E(ANGL)=3228.317 | | E(DIHE)=2620.138 E(IMPR)=312.614 E(VDW )=116.686 E(ELEC)=-23555.267 | | E(HARM)=0.000 E(CDIH)=41.428 E(NCS )=0.000 E(NOE )=103.560 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3060.533 E(kin)=10740.596 temperature=501.012 | | Etotal =-13801.129 grad(E)=35.633 E(BOND)=3403.271 E(ANGL)=3138.949 | | E(DIHE)=2618.299 E(IMPR)=308.188 E(VDW )=180.460 E(ELEC)=-23594.143 | | E(HARM)=0.000 E(CDIH)=31.204 E(NCS )=0.000 E(NOE )=112.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.824 E(kin)=62.729 temperature=2.926 | | Etotal =83.597 grad(E)=0.234 E(BOND)=45.518 E(ANGL)=39.025 | | E(DIHE)=11.273 E(IMPR)=5.085 E(VDW )=31.149 E(ELEC)=40.243 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=9.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2509.321 E(kin)=10726.821 temperature=500.369 | | Etotal =-13236.142 grad(E)=36.002 E(BOND)=3474.063 E(ANGL)=3149.070 | | E(DIHE)=2685.380 E(IMPR)=310.620 E(VDW )=311.492 E(ELEC)=-23305.800 | | E(HARM)=0.000 E(CDIH)=28.456 E(NCS )=0.000 E(NOE )=110.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=740.162 E(kin)=67.982 temperature=3.171 | | Etotal =736.974 grad(E)=0.630 E(BOND)=116.964 E(ANGL)=57.494 | | E(DIHE)=92.373 E(IMPR)=16.650 E(VDW )=153.698 E(ELEC)=463.934 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=14.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2967.362 E(kin)=10682.934 temperature=498.322 | | Etotal =-13650.296 grad(E)=35.771 E(BOND)=3440.846 E(ANGL)=3163.358 | | E(DIHE)=2629.696 E(IMPR)=294.932 E(VDW )=73.061 E(ELEC)=-23380.663 | | E(HARM)=0.000 E(CDIH)=37.430 E(NCS )=0.000 E(NOE )=91.044 | | 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)=-3011.280 E(kin)=10703.299 temperature=499.272 | | Etotal =-13714.579 grad(E)=35.680 E(BOND)=3399.224 E(ANGL)=3166.030 | | E(DIHE)=2627.155 E(IMPR)=300.365 E(VDW )=102.307 E(ELEC)=-23444.183 | | E(HARM)=0.000 E(CDIH)=28.663 E(NCS )=0.000 E(NOE )=105.860 | | 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)=55.647 E(kin)=65.042 temperature=3.034 | | Etotal =78.415 grad(E)=0.214 E(BOND)=49.359 E(ANGL)=31.890 | | E(DIHE)=10.087 E(IMPR)=11.646 E(VDW )=41.317 E(ELEC)=67.851 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=11.265 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2522.887 E(kin)=10726.186 temperature=500.339 | | Etotal =-13249.073 grad(E)=35.993 E(BOND)=3472.040 E(ANGL)=3149.529 | | E(DIHE)=2683.806 E(IMPR)=310.343 E(VDW )=305.839 E(ELEC)=-23309.540 | | E(HARM)=0.000 E(CDIH)=28.461 E(NCS )=0.000 E(NOE )=110.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=734.672 E(kin)=68.011 temperature=3.172 | | Etotal =731.189 grad(E)=0.624 E(BOND)=116.292 E(ANGL)=57.020 | | E(DIHE)=91.620 E(IMPR)=16.618 E(VDW )=155.504 E(ELEC)=458.307 | | E(HARM)=0.000 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=14.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2936.029 E(kin)=10748.988 temperature=501.403 | | Etotal =-13685.017 grad(E)=35.769 E(BOND)=3394.962 E(ANGL)=3204.219 | | E(DIHE)=2617.504 E(IMPR)=314.425 E(VDW )=208.999 E(ELEC)=-23552.153 | | E(HARM)=0.000 E(CDIH)=22.099 E(NCS )=0.000 E(NOE )=104.929 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2865.784 E(kin)=10716.781 temperature=499.901 | | Etotal =-13582.565 grad(E)=35.779 E(BOND)=3425.463 E(ANGL)=3182.397 | | E(DIHE)=2619.793 E(IMPR)=307.988 E(VDW )=209.244 E(ELEC)=-23459.282 | | E(HARM)=0.000 E(CDIH)=29.414 E(NCS )=0.000 E(NOE )=102.418 | | 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)=59.352 E(kin)=73.857 temperature=3.445 | | Etotal =85.441 grad(E)=0.168 E(BOND)=48.056 E(ANGL)=34.333 | | E(DIHE)=7.455 E(IMPR)=6.185 E(VDW )=56.810 E(ELEC)=54.911 | | E(HARM)=0.000 E(CDIH)=7.938 E(NCS )=0.000 E(NOE )=11.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2531.911 E(kin)=10725.938 temperature=500.328 | | Etotal =-13257.849 grad(E)=35.988 E(BOND)=3470.814 E(ANGL)=3150.393 | | E(DIHE)=2682.122 E(IMPR)=310.281 E(VDW )=303.297 E(ELEC)=-23313.480 | | E(HARM)=0.000 E(CDIH)=28.486 E(NCS )=0.000 E(NOE )=110.238 | | 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 1900 steps ----------------------- | E(kin)+E(total)=727.080 E(kin)=68.188 temperature=3.181 | | Etotal =723.609 grad(E)=0.618 E(BOND)=115.258 E(ANGL)=56.784 | | E(DIHE)=90.993 E(IMPR)=16.433 E(VDW )=154.496 E(ELEC)=452.959 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=14.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 947801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3044.252 E(kin)=10644.142 temperature=496.512 | | Etotal =-13688.394 grad(E)=35.956 E(BOND)=3453.917 E(ANGL)=3146.996 | | E(DIHE)=2621.512 E(IMPR)=312.896 E(VDW )=238.542 E(ELEC)=-23612.990 | | E(HARM)=0.000 E(CDIH)=28.840 E(NCS )=0.000 E(NOE )=121.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2969.441 E(kin)=10731.114 temperature=500.569 | | Etotal =-13700.555 grad(E)=35.679 E(BOND)=3419.534 E(ANGL)=3164.052 | | E(DIHE)=2643.846 E(IMPR)=307.876 E(VDW )=153.348 E(ELEC)=-23523.472 | | E(HARM)=0.000 E(CDIH)=25.034 E(NCS )=0.000 E(NOE )=109.227 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.365 E(kin)=65.369 temperature=3.049 | | Etotal =83.196 grad(E)=0.223 E(BOND)=43.093 E(ANGL)=52.554 | | E(DIHE)=14.740 E(IMPR)=10.026 E(VDW )=38.137 E(ELEC)=46.108 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=7.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2543.129 E(kin)=10726.071 temperature=500.334 | | Etotal =-13269.200 grad(E)=35.980 E(BOND)=3469.499 E(ANGL)=3150.744 | | E(DIHE)=2681.140 E(IMPR)=310.219 E(VDW )=299.452 E(ELEC)=-23318.865 | | E(HARM)=0.000 E(CDIH)=28.398 E(NCS )=0.000 E(NOE )=110.212 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=721.073 E(kin)=68.122 temperature=3.178 | | Etotal =717.815 grad(E)=0.613 E(BOND)=114.267 E(ANGL)=56.721 | | E(DIHE)=90.053 E(IMPR)=16.305 E(VDW )=154.454 E(ELEC)=448.405 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=13.964 | | 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 948665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2942.303 E(kin)=10768.204 temperature=502.299 | | Etotal =-13710.507 grad(E)=35.824 E(BOND)=3351.671 E(ANGL)=3154.231 | | E(DIHE)=2594.499 E(IMPR)=284.616 E(VDW )=179.832 E(ELEC)=-23417.989 | | E(HARM)=0.000 E(CDIH)=25.247 E(NCS )=0.000 E(NOE )=117.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2990.039 E(kin)=10709.028 temperature=499.539 | | Etotal =-13699.067 grad(E)=35.663 E(BOND)=3417.030 E(ANGL)=3136.567 | | E(DIHE)=2602.241 E(IMPR)=293.477 E(VDW )=244.450 E(ELEC)=-23525.158 | | E(HARM)=0.000 E(CDIH)=25.998 E(NCS )=0.000 E(NOE )=106.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.156 E(kin)=66.687 temperature=3.111 | | Etotal =79.041 grad(E)=0.356 E(BOND)=42.999 E(ANGL)=53.415 | | E(DIHE)=8.937 E(IMPR)=11.553 E(VDW )=22.533 E(ELEC)=44.450 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=14.314 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2554.302 E(kin)=10725.645 temperature=500.314 | | Etotal =-13279.947 grad(E)=35.972 E(BOND)=3468.188 E(ANGL)=3150.389 | | E(DIHE)=2679.168 E(IMPR)=309.801 E(VDW )=298.077 E(ELEC)=-23324.022 | | E(HARM)=0.000 E(CDIH)=28.338 E(NCS )=0.000 E(NOE )=110.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=715.450 E(kin)=68.139 temperature=3.178 | | Etotal =712.065 grad(E)=0.610 E(BOND)=113.331 E(ANGL)=56.684 | | E(DIHE)=89.781 E(IMPR)=16.413 E(VDW )=152.795 E(ELEC)=443.990 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=13.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7192 SELRPN: 0 atoms have been selected out of 7192 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 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: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 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: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 170 atoms have been selected out of 7192 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 velocity [A/ps] : 0.06254 -0.02302 -0.03426 ang. mom. [amu A/ps] : -82338.50256 16138.28266 247249.90936 kin. ener. [Kcal/mol] : 2.41272 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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 20716 exclusions, 7575 interactions(1-4) and 13141 GB exclusions NBONDS: found 948907 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)=-977.488 E(kin)=10872.288 temperature=507.155 | | Etotal =-11849.775 grad(E)=35.249 E(BOND)=3279.393 E(ANGL)=3243.729 | | E(DIHE)=4324.165 E(IMPR)=398.463 E(VDW )=179.832 E(ELEC)=-23417.989 | | E(HARM)=0.000 E(CDIH)=25.247 E(NCS )=0.000 E(NOE )=117.384 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 948374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1379.045 E(kin)=10737.975 temperature=500.889 | | Etotal =-12117.020 grad(E)=35.645 E(BOND)=3386.651 E(ANGL)=3238.912 | | E(DIHE)=4135.858 E(IMPR)=373.054 E(VDW )=170.485 E(ELEC)=-23573.413 | | E(HARM)=0.000 E(CDIH)=21.759 E(NCS )=0.000 E(NOE )=129.674 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1114.677 E(kin)=10767.552 temperature=502.269 | | Etotal =-11882.229 grad(E)=36.215 E(BOND)=3488.467 E(ANGL)=3301.113 | | E(DIHE)=4177.522 E(IMPR)=373.677 E(VDW )=116.877 E(ELEC)=-23479.122 | | E(HARM)=0.000 E(CDIH)=24.679 E(NCS )=0.000 E(NOE )=114.559 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.609 E(kin)=92.521 temperature=4.316 | | Etotal =194.795 grad(E)=0.429 E(BOND)=63.289 E(ANGL)=65.357 | | E(DIHE)=43.698 E(IMPR)=14.731 E(VDW )=38.035 E(ELEC)=115.502 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=10.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 947052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1362.554 E(kin)=10837.017 temperature=505.509 | | Etotal =-12199.571 grad(E)=35.963 E(BOND)=3399.359 E(ANGL)=3237.012 | | E(DIHE)=4106.625 E(IMPR)=370.867 E(VDW )=143.742 E(ELEC)=-23602.105 | | E(HARM)=0.000 E(CDIH)=31.586 E(NCS )=0.000 E(NOE )=113.342 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1329.418 E(kin)=10720.720 temperature=500.085 | | Etotal =-12050.139 grad(E)=36.063 E(BOND)=3470.518 E(ANGL)=3279.961 | | E(DIHE)=4132.164 E(IMPR)=368.507 E(VDW )=185.213 E(ELEC)=-23632.783 | | E(HARM)=0.000 E(CDIH)=27.562 E(NCS )=0.000 E(NOE )=118.720 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.541 E(kin)=65.102 temperature=3.037 | | Etotal =78.662 grad(E)=0.272 E(BOND)=42.361 E(ANGL)=51.004 | | E(DIHE)=14.879 E(IMPR)=11.646 E(VDW )=25.123 E(ELEC)=35.019 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=5.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1222.047 E(kin)=10744.136 temperature=501.177 | | Etotal =-11966.184 grad(E)=36.139 E(BOND)=3479.492 E(ANGL)=3290.537 | | E(DIHE)=4154.843 E(IMPR)=371.092 E(VDW )=151.045 E(ELEC)=-23555.953 | | E(HARM)=0.000 E(CDIH)=26.120 E(NCS )=0.000 E(NOE )=116.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.013 E(kin)=83.352 temperature=3.888 | | Etotal =170.630 grad(E)=0.367 E(BOND)=54.594 E(ANGL)=59.568 | | E(DIHE)=39.747 E(IMPR)=13.527 E(VDW )=46.972 E(ELEC)=114.832 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=8.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1390.550 E(kin)=10658.011 temperature=497.159 | | Etotal =-12048.561 grad(E)=36.463 E(BOND)=3549.109 E(ANGL)=3276.711 | | E(DIHE)=4141.587 E(IMPR)=379.734 E(VDW )=152.282 E(ELEC)=-23710.609 | | E(HARM)=0.000 E(CDIH)=38.785 E(NCS )=0.000 E(NOE )=123.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1422.911 E(kin)=10720.633 temperature=500.080 | | Etotal =-12143.544 grad(E)=36.010 E(BOND)=3464.434 E(ANGL)=3271.831 | | E(DIHE)=4125.383 E(IMPR)=366.736 E(VDW )=184.910 E(ELEC)=-23716.754 | | E(HARM)=0.000 E(CDIH)=31.008 E(NCS )=0.000 E(NOE )=128.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.957 E(kin)=67.637 temperature=3.155 | | Etotal =70.964 grad(E)=0.297 E(BOND)=36.888 E(ANGL)=49.404 | | E(DIHE)=10.602 E(IMPR)=8.400 E(VDW )=21.843 E(ELEC)=40.660 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=11.856 | | 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)=-1289.002 E(kin)=10736.302 temperature=500.811 | | Etotal =-12025.304 grad(E)=36.096 E(BOND)=3474.473 E(ANGL)=3284.302 | | E(DIHE)=4145.023 E(IMPR)=369.640 E(VDW )=162.333 E(ELEC)=-23609.553 | | E(HARM)=0.000 E(CDIH)=27.750 E(NCS )=0.000 E(NOE )=120.729 | | 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 150 steps ----------------------- | E(kin)+E(total)=162.406 E(kin)=79.242 temperature=3.696 | | Etotal =167.567 grad(E)=0.351 E(BOND)=49.910 E(ANGL)=57.069 | | E(DIHE)=35.827 E(IMPR)=12.237 E(VDW )=43.414 E(ELEC)=122.833 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=11.352 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 945283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1294.054 E(kin)=10706.621 temperature=499.427 | | Etotal =-12000.675 grad(E)=36.523 E(BOND)=3511.652 E(ANGL)=3314.728 | | E(DIHE)=4072.182 E(IMPR)=335.586 E(VDW )=320.587 E(ELEC)=-23707.687 | | E(HARM)=0.000 E(CDIH)=29.244 E(NCS )=0.000 E(NOE )=123.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1340.248 E(kin)=10707.935 temperature=499.488 | | Etotal =-12048.182 grad(E)=36.078 E(BOND)=3483.740 E(ANGL)=3311.713 | | E(DIHE)=4099.860 E(IMPR)=366.771 E(VDW )=271.513 E(ELEC)=-23735.351 | | E(HARM)=0.000 E(CDIH)=31.834 E(NCS )=0.000 E(NOE )=121.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.020 E(kin)=54.286 temperature=2.532 | | Etotal =59.503 grad(E)=0.281 E(BOND)=38.764 E(ANGL)=52.588 | | E(DIHE)=17.604 E(IMPR)=9.919 E(VDW )=53.489 E(ELEC)=37.419 | | E(HARM)=0.000 E(CDIH)=5.911 E(NCS )=0.000 E(NOE )=11.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1301.813 E(kin)=10729.210 temperature=500.481 | | Etotal =-12031.023 grad(E)=36.091 E(BOND)=3476.790 E(ANGL)=3291.155 | | E(DIHE)=4133.732 E(IMPR)=368.923 E(VDW )=189.628 E(ELEC)=-23641.003 | | E(HARM)=0.000 E(CDIH)=28.771 E(NCS )=0.000 E(NOE )=120.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.230 E(kin)=74.814 temperature=3.490 | | Etotal =148.467 grad(E)=0.335 E(BOND)=47.539 E(ANGL)=57.227 | | E(DIHE)=37.717 E(IMPR)=11.766 E(VDW )=66.060 E(ELEC)=120.968 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=11.425 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 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: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 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: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 170 atoms have been selected out of 7192 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 velocity [A/ps] : -0.01703 0.03826 0.04524 ang. mom. [amu A/ps] : -40290.38659-226857.62704 96332.37329 kin. ener. [Kcal/mol] : 1.63316 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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)=-1558.087 E(kin)=10290.605 temperature=480.021 | | Etotal =-11848.692 grad(E)=35.936 E(BOND)=3434.798 E(ANGL)=3409.330 | | E(DIHE)=4072.182 E(IMPR)=469.820 E(VDW )=320.587 E(ELEC)=-23707.687 | | E(HARM)=0.000 E(CDIH)=29.244 E(NCS )=0.000 E(NOE )=123.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2497.413 E(kin)=10227.603 temperature=477.082 | | Etotal =-12725.016 grad(E)=34.786 E(BOND)=3296.056 E(ANGL)=3120.887 | | E(DIHE)=4082.655 E(IMPR)=415.040 E(VDW )=101.433 E(ELEC)=-23863.559 | | E(HARM)=0.000 E(CDIH)=23.462 E(NCS )=0.000 E(NOE )=99.009 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2127.797 E(kin)=10295.895 temperature=480.268 | | Etotal =-12423.692 grad(E)=35.440 E(BOND)=3363.209 E(ANGL)=3200.540 | | E(DIHE)=4084.979 E(IMPR)=430.162 E(VDW )=196.186 E(ELEC)=-23833.874 | | E(HARM)=0.000 E(CDIH)=27.351 E(NCS )=0.000 E(NOE )=107.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=285.612 E(kin)=69.236 temperature=3.230 | | Etotal =244.659 grad(E)=0.323 E(BOND)=67.743 E(ANGL)=71.705 | | E(DIHE)=13.418 E(IMPR)=15.486 E(VDW )=72.612 E(ELEC)=60.451 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=7.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2318.370 E(kin)=10186.593 temperature=475.169 | | Etotal =-12504.963 grad(E)=35.393 E(BOND)=3301.639 E(ANGL)=3182.131 | | E(DIHE)=4135.514 E(IMPR)=404.503 E(VDW )=180.449 E(ELEC)=-23846.956 | | E(HARM)=0.000 E(CDIH)=32.863 E(NCS )=0.000 E(NOE )=104.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2422.830 E(kin)=10161.821 temperature=474.014 | | Etotal =-12584.650 grad(E)=35.185 E(BOND)=3319.609 E(ANGL)=3119.686 | | E(DIHE)=4112.121 E(IMPR)=400.501 E(VDW )=147.831 E(ELEC)=-23826.297 | | E(HARM)=0.000 E(CDIH)=27.628 E(NCS )=0.000 E(NOE )=114.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.124 E(kin)=53.496 temperature=2.495 | | Etotal =86.202 grad(E)=0.236 E(BOND)=54.807 E(ANGL)=35.894 | | E(DIHE)=17.518 E(IMPR)=11.791 E(VDW )=46.326 E(ELEC)=25.796 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=5.589 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2275.313 E(kin)=10228.858 temperature=477.141 | | Etotal =-12504.171 grad(E)=35.312 E(BOND)=3341.409 E(ANGL)=3160.113 | | E(DIHE)=4098.550 E(IMPR)=415.331 E(VDW )=172.008 E(ELEC)=-23830.086 | | E(HARM)=0.000 E(CDIH)=27.489 E(NCS )=0.000 E(NOE )=111.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=254.300 E(kin)=91.224 temperature=4.255 | | Etotal =200.303 grad(E)=0.310 E(BOND)=65.358 E(ANGL)=69.637 | | E(DIHE)=20.679 E(IMPR)=20.233 E(VDW )=65.528 E(ELEC)=46.628 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=7.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2342.109 E(kin)=10184.417 temperature=475.068 | | Etotal =-12526.526 grad(E)=35.353 E(BOND)=3284.273 E(ANGL)=3251.716 | | E(DIHE)=4103.817 E(IMPR)=428.242 E(VDW )=251.614 E(ELEC)=-23970.083 | | E(HARM)=0.000 E(CDIH)=26.843 E(NCS )=0.000 E(NOE )=97.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2357.485 E(kin)=10185.658 temperature=475.126 | | Etotal =-12543.143 grad(E)=35.235 E(BOND)=3338.951 E(ANGL)=3185.674 | | E(DIHE)=4096.047 E(IMPR)=427.800 E(VDW )=228.629 E(ELEC)=-23964.756 | | E(HARM)=0.000 E(CDIH)=29.261 E(NCS )=0.000 E(NOE )=115.251 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.195 E(kin)=49.605 temperature=2.314 | | Etotal =48.174 grad(E)=0.163 E(BOND)=50.774 E(ANGL)=36.556 | | E(DIHE)=15.867 E(IMPR)=6.579 E(VDW )=26.818 E(ELEC)=42.339 | | E(HARM)=0.000 E(CDIH)=6.745 E(NCS )=0.000 E(NOE )=9.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2302.704 E(kin)=10214.458 temperature=476.469 | | Etotal =-12517.162 grad(E)=35.287 E(BOND)=3340.590 E(ANGL)=3168.633 | | E(DIHE)=4097.716 E(IMPR)=419.488 E(VDW )=190.882 E(ELEC)=-23874.976 | | E(HARM)=0.000 E(CDIH)=28.080 E(NCS )=0.000 E(NOE )=112.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=211.508 E(kin)=82.358 temperature=3.842 | | Etotal =166.909 grad(E)=0.272 E(BOND)=60.898 E(ANGL)=61.835 | | E(DIHE)=19.246 E(IMPR)=17.941 E(VDW )=61.764 E(ELEC)=77.957 | | E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=8.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2521.222 E(kin)=10157.208 temperature=473.799 | | Etotal =-12678.430 grad(E)=35.296 E(BOND)=3322.385 E(ANGL)=3099.362 | | E(DIHE)=4172.217 E(IMPR)=428.878 E(VDW )=231.098 E(ELEC)=-24061.331 | | E(HARM)=0.000 E(CDIH)=24.611 E(NCS )=0.000 E(NOE )=104.350 | | 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)=-2435.076 E(kin)=10205.289 temperature=476.041 | | Etotal =-12640.365 grad(E)=35.212 E(BOND)=3343.264 E(ANGL)=3139.133 | | E(DIHE)=4143.603 E(IMPR)=427.267 E(VDW )=197.269 E(ELEC)=-24032.178 | | E(HARM)=0.000 E(CDIH)=26.063 E(NCS )=0.000 E(NOE )=115.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.674 E(kin)=46.181 temperature=2.154 | | Etotal =76.420 grad(E)=0.162 E(BOND)=49.205 E(ANGL)=44.703 | | E(DIHE)=20.315 E(IMPR)=10.920 E(VDW )=49.881 E(ELEC)=81.696 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=12.796 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2335.797 E(kin)=10212.166 temperature=476.362 | | Etotal =-12547.963 grad(E)=35.268 E(BOND)=3341.258 E(ANGL)=3161.258 | | E(DIHE)=4109.188 E(IMPR)=421.433 E(VDW )=192.479 E(ELEC)=-23914.276 | | E(HARM)=0.000 E(CDIH)=27.576 E(NCS )=0.000 E(NOE )=113.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=194.719 E(kin)=75.073 temperature=3.502 | | Etotal =158.745 grad(E)=0.252 E(BOND)=58.207 E(ANGL)=59.417 | | E(DIHE)=27.853 E(IMPR)=16.810 E(VDW )=59.083 E(ELEC)=104.212 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=9.844 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 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: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 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: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 170 atoms have been selected out of 7192 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 velocity [A/ps] : 0.01385 -0.03722 -0.03002 ang. mom. [amu A/ps] : -52453.02992 -94690.23298-378966.01372 kin. ener. [Kcal/mol] : 1.06522 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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)=-2713.110 E(kin)=9774.419 temperature=455.943 | | Etotal =-12487.529 grad(E)=34.810 E(BOND)=3249.536 E(ANGL)=3191.560 | | E(DIHE)=4172.217 E(IMPR)=600.430 E(VDW )=231.098 E(ELEC)=-24061.331 | | E(HARM)=0.000 E(CDIH)=24.611 E(NCS )=0.000 E(NOE )=104.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 947490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3310.928 E(kin)=9623.021 temperature=448.881 | | Etotal =-12933.949 grad(E)=34.612 E(BOND)=3206.706 E(ANGL)=3035.107 | | E(DIHE)=4100.347 E(IMPR)=446.249 E(VDW )=195.063 E(ELEC)=-24058.853 | | E(HARM)=0.000 E(CDIH)=35.637 E(NCS )=0.000 E(NOE )=105.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3115.975 E(kin)=9718.128 temperature=453.317 | | Etotal =-12834.103 grad(E)=34.580 E(BOND)=3264.678 E(ANGL)=3000.604 | | E(DIHE)=4134.684 E(IMPR)=497.270 E(VDW )=207.060 E(ELEC)=-24069.991 | | E(HARM)=0.000 E(CDIH)=25.123 E(NCS )=0.000 E(NOE )=106.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=173.068 E(kin)=66.736 temperature=3.113 | | Etotal =133.889 grad(E)=0.192 E(BOND)=59.168 E(ANGL)=57.321 | | E(DIHE)=22.226 E(IMPR)=34.999 E(VDW )=23.823 E(ELEC)=25.537 | | E(HARM)=0.000 E(CDIH)=5.613 E(NCS )=0.000 E(NOE )=13.418 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 946893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3434.938 E(kin)=9697.778 temperature=452.368 | | Etotal =-13132.716 grad(E)=34.238 E(BOND)=3185.200 E(ANGL)=2894.046 | | E(DIHE)=4116.327 E(IMPR)=422.304 E(VDW )=225.475 E(ELEC)=-24126.525 | | E(HARM)=0.000 E(CDIH)=34.274 E(NCS )=0.000 E(NOE )=116.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3368.841 E(kin)=9663.939 temperature=450.789 | | Etotal =-13032.780 grad(E)=34.359 E(BOND)=3234.573 E(ANGL)=2950.892 | | E(DIHE)=4101.689 E(IMPR)=437.048 E(VDW )=178.386 E(ELEC)=-24082.303 | | E(HARM)=0.000 E(CDIH)=25.300 E(NCS )=0.000 E(NOE )=121.636 | | 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)=28.104 E(kin)=40.011 temperature=1.866 | | Etotal =49.043 grad(E)=0.157 E(BOND)=33.650 E(ANGL)=40.072 | | E(DIHE)=12.529 E(IMPR)=9.959 E(VDW )=39.727 E(ELEC)=52.755 | | E(HARM)=0.000 E(CDIH)=6.528 E(NCS )=0.000 E(NOE )=13.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3242.408 E(kin)=9691.033 temperature=452.053 | | Etotal =-12933.441 grad(E)=34.470 E(BOND)=3249.625 E(ANGL)=2975.748 | | E(DIHE)=4118.186 E(IMPR)=467.159 E(VDW )=192.723 E(ELEC)=-24076.147 | | E(HARM)=0.000 E(CDIH)=25.211 E(NCS )=0.000 E(NOE )=114.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.078 E(kin)=61.330 temperature=2.861 | | Etotal =141.541 grad(E)=0.207 E(BOND)=50.429 E(ANGL)=55.349 | | E(DIHE)=24.447 E(IMPR)=39.607 E(VDW )=35.755 E(ELEC)=41.899 | | E(HARM)=0.000 E(CDIH)=6.088 E(NCS )=0.000 E(NOE )=15.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 947208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3617.935 E(kin)=9664.865 temperature=450.833 | | Etotal =-13282.799 grad(E)=34.039 E(BOND)=3157.645 E(ANGL)=2940.929 | | E(DIHE)=4142.920 E(IMPR)=431.579 E(VDW )=223.533 E(ELEC)=-24325.153 | | E(HARM)=0.000 E(CDIH)=25.533 E(NCS )=0.000 E(NOE )=120.215 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3565.098 E(kin)=9667.829 temperature=450.971 | | Etotal =-13232.927 grad(E)=34.156 E(BOND)=3216.658 E(ANGL)=2919.633 | | E(DIHE)=4113.678 E(IMPR)=441.229 E(VDW )=227.486 E(ELEC)=-24293.004 | | E(HARM)=0.000 E(CDIH)=26.063 E(NCS )=0.000 E(NOE )=115.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.799 E(kin)=34.182 temperature=1.594 | | Etotal =57.618 grad(E)=0.113 E(BOND)=43.837 E(ANGL)=33.492 | | E(DIHE)=15.057 E(IMPR)=7.478 E(VDW )=17.599 E(ELEC)=58.337 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=5.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3349.971 E(kin)=9683.299 temperature=451.692 | | Etotal =-13033.270 grad(E)=34.365 E(BOND)=3238.636 E(ANGL)=2957.043 | | E(DIHE)=4116.683 E(IMPR)=458.516 E(VDW )=204.310 E(ELEC)=-24148.433 | | E(HARM)=0.000 E(CDIH)=25.495 E(NCS )=0.000 E(NOE )=114.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=212.976 E(kin)=54.925 temperature=2.562 | | Etotal =185.456 grad(E)=0.234 E(BOND)=50.769 E(ANGL)=55.821 | | E(DIHE)=21.875 E(IMPR)=34.841 E(VDW )=34.987 E(ELEC)=112.939 | | E(HARM)=0.000 E(CDIH)=5.928 E(NCS )=0.000 E(NOE )=13.125 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 949273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3569.243 E(kin)=9647.894 temperature=450.041 | | Etotal =-13217.137 grad(E)=34.006 E(BOND)=3168.914 E(ANGL)=2980.544 | | E(DIHE)=4097.304 E(IMPR)=425.188 E(VDW )=278.818 E(ELEC)=-24304.183 | | E(HARM)=0.000 E(CDIH)=25.900 E(NCS )=0.000 E(NOE )=110.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3601.149 E(kin)=9639.964 temperature=449.671 | | Etotal =-13241.113 grad(E)=34.096 E(BOND)=3193.704 E(ANGL)=2944.219 | | E(DIHE)=4099.649 E(IMPR)=441.888 E(VDW )=227.751 E(ELEC)=-24290.538 | | E(HARM)=0.000 E(CDIH)=27.514 E(NCS )=0.000 E(NOE )=114.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.927 E(kin)=52.851 temperature=2.465 | | Etotal =60.430 grad(E)=0.158 E(BOND)=42.351 E(ANGL)=30.080 | | E(DIHE)=16.664 E(IMPR)=8.259 E(VDW )=46.952 E(ELEC)=36.059 | | E(HARM)=0.000 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=9.595 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3412.766 E(kin)=9672.465 temperature=451.187 | | Etotal =-13085.231 grad(E)=34.298 E(BOND)=3227.403 E(ANGL)=2953.837 | | E(DIHE)=4112.425 E(IMPR)=454.359 E(VDW )=210.171 E(ELEC)=-24183.959 | | E(HARM)=0.000 E(CDIH)=26.000 E(NCS )=0.000 E(NOE )=114.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=214.875 E(kin)=57.558 temperature=2.685 | | Etotal =186.570 grad(E)=0.247 E(BOND)=52.536 E(ANGL)=50.932 | | E(DIHE)=21.971 E(IMPR)=31.294 E(VDW )=39.651 E(ELEC)=116.952 | | E(HARM)=0.000 E(CDIH)=6.045 E(NCS )=0.000 E(NOE )=12.338 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 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: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 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: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 170 atoms have been selected out of 7192 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 velocity [A/ps] : -0.02727 0.02591 -0.01852 ang. mom. [amu A/ps] : 132809.66910 80229.13243 130564.76427 kin. ener. [Kcal/mol] : 0.75557 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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)=-3826.436 E(kin)=9202.861 temperature=429.282 | | Etotal =-13029.296 grad(E)=33.641 E(BOND)=3106.048 E(ANGL)=3061.175 | | E(DIHE)=4097.304 E(IMPR)=595.264 E(VDW )=278.818 E(ELEC)=-24304.183 | | E(HARM)=0.000 E(CDIH)=25.900 E(NCS )=0.000 E(NOE )=110.378 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 952070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4522.012 E(kin)=9130.558 temperature=425.909 | | Etotal =-13652.569 grad(E)=33.278 E(BOND)=3127.670 E(ANGL)=2835.106 | | E(DIHE)=4112.727 E(IMPR)=466.881 E(VDW )=270.499 E(ELEC)=-24623.681 | | E(HARM)=0.000 E(CDIH)=29.998 E(NCS )=0.000 E(NOE )=128.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4285.244 E(kin)=9196.368 temperature=428.979 | | Etotal =-13481.612 grad(E)=33.212 E(BOND)=3110.019 E(ANGL)=2818.779 | | E(DIHE)=4112.538 E(IMPR)=511.123 E(VDW )=217.738 E(ELEC)=-24390.252 | | E(HARM)=0.000 E(CDIH)=22.793 E(NCS )=0.000 E(NOE )=115.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=212.504 E(kin)=72.040 temperature=3.360 | | Etotal =174.374 grad(E)=0.273 E(BOND)=50.228 E(ANGL)=59.795 | | E(DIHE)=16.215 E(IMPR)=30.458 E(VDW )=41.182 E(ELEC)=107.487 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=10.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 952041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4617.455 E(kin)=9081.062 temperature=423.600 | | Etotal =-13698.517 grad(E)=33.002 E(BOND)=3107.012 E(ANGL)=2832.416 | | E(DIHE)=4086.248 E(IMPR)=476.224 E(VDW )=192.627 E(ELEC)=-24535.431 | | E(HARM)=0.000 E(CDIH)=23.341 E(NCS )=0.000 E(NOE )=119.045 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4550.754 E(kin)=9120.905 temperature=425.459 | | Etotal =-13671.659 grad(E)=32.932 E(BOND)=3082.106 E(ANGL)=2802.061 | | E(DIHE)=4095.292 E(IMPR)=491.400 E(VDW )=279.991 E(ELEC)=-24556.530 | | E(HARM)=0.000 E(CDIH)=22.288 E(NCS )=0.000 E(NOE )=111.732 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.063 E(kin)=50.424 temperature=2.352 | | Etotal =57.989 grad(E)=0.175 E(BOND)=42.658 E(ANGL)=52.580 | | E(DIHE)=12.970 E(IMPR)=9.978 E(VDW )=47.150 E(ELEC)=57.623 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=12.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4417.999 E(kin)=9158.637 temperature=427.219 | | Etotal =-13576.635 grad(E)=33.072 E(BOND)=3096.063 E(ANGL)=2810.420 | | E(DIHE)=4103.915 E(IMPR)=501.262 E(VDW )=248.865 E(ELEC)=-24473.391 | | E(HARM)=0.000 E(CDIH)=22.540 E(NCS )=0.000 E(NOE )=113.691 | | 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)=201.557 E(kin)=72.731 temperature=3.393 | | Etotal =160.978 grad(E)=0.269 E(BOND)=48.642 E(ANGL)=56.920 | | E(DIHE)=17.027 E(IMPR)=24.716 E(VDW )=54.115 E(ELEC)=119.788 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=12.048 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 953284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4696.487 E(kin)=9077.737 temperature=423.445 | | Etotal =-13774.223 grad(E)=33.042 E(BOND)=3134.601 E(ANGL)=2727.809 | | E(DIHE)=4078.578 E(IMPR)=473.468 E(VDW )=257.292 E(ELEC)=-24571.504 | | E(HARM)=0.000 E(CDIH)=21.709 E(NCS )=0.000 E(NOE )=103.824 | | 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)=-4676.076 E(kin)=9122.038 temperature=425.512 | | Etotal =-13798.114 grad(E)=32.804 E(BOND)=3059.559 E(ANGL)=2780.455 | | E(DIHE)=4077.635 E(IMPR)=474.553 E(VDW )=207.848 E(ELEC)=-24528.035 | | E(HARM)=0.000 E(CDIH)=19.532 E(NCS )=0.000 E(NOE )=110.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.535 E(kin)=58.786 temperature=2.742 | | Etotal =81.354 grad(E)=0.194 E(BOND)=48.240 E(ANGL)=46.080 | | E(DIHE)=7.813 E(IMPR)=10.245 E(VDW )=24.547 E(ELEC)=58.440 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=6.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4504.025 E(kin)=9146.437 temperature=426.650 | | Etotal =-13650.462 grad(E)=32.983 E(BOND)=3083.895 E(ANGL)=2800.432 | | E(DIHE)=4095.155 E(IMPR)=492.359 E(VDW )=235.192 E(ELEC)=-24491.605 | | E(HARM)=0.000 E(CDIH)=21.538 E(NCS )=0.000 E(NOE )=112.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=208.125 E(kin)=70.542 temperature=3.291 | | Etotal =174.307 grad(E)=0.277 E(BOND)=51.470 E(ANGL)=55.383 | | E(DIHE)=19.160 E(IMPR)=24.510 E(VDW )=50.269 E(ELEC)=106.621 | | E(HARM)=0.000 E(CDIH)=5.603 E(NCS )=0.000 E(NOE )=10.747 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 955396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4775.135 E(kin)=9139.006 temperature=426.303 | | Etotal =-13914.141 grad(E)=32.805 E(BOND)=3016.910 E(ANGL)=2765.546 | | E(DIHE)=4115.294 E(IMPR)=513.751 E(VDW )=451.593 E(ELEC)=-24902.763 | | E(HARM)=0.000 E(CDIH)=20.921 E(NCS )=0.000 E(NOE )=104.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4706.338 E(kin)=9120.528 temperature=425.441 | | Etotal =-13826.867 grad(E)=32.808 E(BOND)=3067.614 E(ANGL)=2767.010 | | E(DIHE)=4103.584 E(IMPR)=485.501 E(VDW )=367.024 E(ELEC)=-24749.647 | | E(HARM)=0.000 E(CDIH)=22.319 E(NCS )=0.000 E(NOE )=109.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.932 E(kin)=49.131 temperature=2.292 | | Etotal =58.495 grad(E)=0.126 E(BOND)=40.466 E(ANGL)=34.472 | | E(DIHE)=11.877 E(IMPR)=12.723 E(VDW )=70.694 E(ELEC)=110.925 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=7.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4554.603 E(kin)=9139.960 temperature=426.348 | | Etotal =-13694.563 grad(E)=32.939 E(BOND)=3079.824 E(ANGL)=2792.076 | | E(DIHE)=4097.262 E(IMPR)=490.644 E(VDW )=268.150 E(ELEC)=-24556.116 | | E(HARM)=0.000 E(CDIH)=21.733 E(NCS )=0.000 E(NOE )=111.862 | | 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 200 steps ----------------------- | E(kin)+E(total)=200.999 E(kin)=66.794 temperature=3.116 | | Etotal =171.690 grad(E)=0.259 E(BOND)=49.457 E(ANGL)=52.981 | | E(DIHE)=17.998 E(IMPR)=22.357 E(VDW )=80.021 E(ELEC)=155.199 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=10.187 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 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: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 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: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 170 atoms have been selected out of 7192 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 velocity [A/ps] : 0.03633 0.05099 -0.01149 ang. mom. [amu A/ps] : -61198.35140 217322.77122 140247.80505 kin. ener. [Kcal/mol] : 1.74117 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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)=-5157.209 E(kin)=8529.085 temperature=397.852 | | Etotal =-13686.294 grad(E)=32.568 E(BOND)=2956.241 E(ANGL)=2848.561 | | E(DIHE)=4115.294 E(IMPR)=719.252 E(VDW )=451.593 E(ELEC)=-24902.763 | | E(HARM)=0.000 E(CDIH)=20.921 E(NCS )=0.000 E(NOE )=104.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 957486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5807.328 E(kin)=8502.674 temperature=396.620 | | Etotal =-14310.002 grad(E)=32.158 E(BOND)=3004.097 E(ANGL)=2590.234 | | E(DIHE)=4106.143 E(IMPR)=501.664 E(VDW )=289.404 E(ELEC)=-24948.729 | | E(HARM)=0.000 E(CDIH)=30.131 E(NCS )=0.000 E(NOE )=117.055 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5541.094 E(kin)=8655.549 temperature=403.751 | | Etotal =-14196.644 grad(E)=31.895 E(BOND)=2930.813 E(ANGL)=2662.735 | | E(DIHE)=4121.369 E(IMPR)=555.176 E(VDW )=338.106 E(ELEC)=-24935.874 | | E(HARM)=0.000 E(CDIH)=20.836 E(NCS )=0.000 E(NOE )=110.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=224.361 E(kin)=69.915 temperature=3.261 | | Etotal =207.657 grad(E)=0.307 E(BOND)=58.058 E(ANGL)=67.013 | | E(DIHE)=14.986 E(IMPR)=54.602 E(VDW )=90.731 E(ELEC)=42.359 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=6.688 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 957426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5904.401 E(kin)=8529.914 temperature=397.891 | | Etotal =-14434.314 grad(E)=31.485 E(BOND)=2918.768 E(ANGL)=2622.677 | | E(DIHE)=4156.382 E(IMPR)=524.196 E(VDW )=335.984 E(ELEC)=-25126.100 | | E(HARM)=0.000 E(CDIH)=20.038 E(NCS )=0.000 E(NOE )=113.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5848.876 E(kin)=8585.175 temperature=400.469 | | Etotal =-14434.051 grad(E)=31.563 E(BOND)=2897.204 E(ANGL)=2650.009 | | E(DIHE)=4124.021 E(IMPR)=506.179 E(VDW )=270.688 E(ELEC)=-25013.772 | | E(HARM)=0.000 E(CDIH)=18.556 E(NCS )=0.000 E(NOE )=113.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.300 E(kin)=65.320 temperature=3.047 | | Etotal =70.530 grad(E)=0.333 E(BOND)=52.510 E(ANGL)=50.160 | | E(DIHE)=15.556 E(IMPR)=14.184 E(VDW )=35.434 E(ELEC)=67.390 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=6.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5694.985 E(kin)=8620.362 temperature=402.110 | | Etotal =-14315.348 grad(E)=31.729 E(BOND)=2914.009 E(ANGL)=2656.372 | | E(DIHE)=4122.695 E(IMPR)=530.678 E(VDW )=304.397 E(ELEC)=-24974.823 | | E(HARM)=0.000 E(CDIH)=19.696 E(NCS )=0.000 E(NOE )=111.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=222.201 E(kin)=76.260 temperature=3.557 | | Etotal =195.291 grad(E)=0.361 E(BOND)=57.848 E(ANGL)=59.531 | | E(DIHE)=15.331 E(IMPR)=46.813 E(VDW )=76.682 E(ELEC)=68.447 | | E(HARM)=0.000 E(CDIH)=4.726 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 957734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5843.635 E(kin)=8658.176 temperature=403.874 | | Etotal =-14501.811 grad(E)=31.443 E(BOND)=2933.988 E(ANGL)=2594.181 | | E(DIHE)=4128.260 E(IMPR)=517.581 E(VDW )=287.932 E(ELEC)=-25086.662 | | E(HARM)=0.000 E(CDIH)=20.245 E(NCS )=0.000 E(NOE )=102.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5858.707 E(kin)=8571.197 temperature=399.817 | | Etotal =-14429.904 grad(E)=31.612 E(BOND)=2898.760 E(ANGL)=2634.407 | | E(DIHE)=4128.454 E(IMPR)=516.043 E(VDW )=338.676 E(ELEC)=-25079.534 | | E(HARM)=0.000 E(CDIH)=19.653 E(NCS )=0.000 E(NOE )=113.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.972 E(kin)=51.740 temperature=2.413 | | Etotal =50.169 grad(E)=0.159 E(BOND)=53.173 E(ANGL)=45.642 | | E(DIHE)=12.737 E(IMPR)=10.297 E(VDW )=42.656 E(ELEC)=61.281 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=12.981 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5749.559 E(kin)=8603.974 temperature=401.346 | | Etotal =-14353.533 grad(E)=31.690 E(BOND)=2908.926 E(ANGL)=2649.050 | | E(DIHE)=4124.615 E(IMPR)=525.799 E(VDW )=315.823 E(ELEC)=-25009.727 | | E(HARM)=0.000 E(CDIH)=19.682 E(NCS )=0.000 E(NOE )=112.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=197.567 E(kin)=72.846 temperature=3.398 | | Etotal =170.824 grad(E)=0.313 E(BOND)=56.790 E(ANGL)=56.251 | | E(DIHE)=14.770 E(IMPR)=39.293 E(VDW )=69.194 E(ELEC)=82.532 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=9.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 959566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5932.169 E(kin)=8636.201 temperature=402.849 | | Etotal =-14568.370 grad(E)=31.568 E(BOND)=2944.809 E(ANGL)=2595.753 | | E(DIHE)=4076.890 E(IMPR)=479.383 E(VDW )=436.804 E(ELEC)=-25243.290 | | E(HARM)=0.000 E(CDIH)=20.909 E(NCS )=0.000 E(NOE )=120.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5916.252 E(kin)=8585.974 temperature=400.506 | | Etotal =-14502.227 grad(E)=31.586 E(BOND)=2897.099 E(ANGL)=2606.348 | | E(DIHE)=4104.921 E(IMPR)=516.816 E(VDW )=367.110 E(ELEC)=-25133.059 | | E(HARM)=0.000 E(CDIH)=20.417 E(NCS )=0.000 E(NOE )=118.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.063 E(kin)=37.715 temperature=1.759 | | Etotal =38.742 grad(E)=0.140 E(BOND)=44.499 E(ANGL)=36.478 | | E(DIHE)=13.372 E(IMPR)=11.492 E(VDW )=41.459 E(ELEC)=57.740 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=10.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5791.232 E(kin)=8599.474 temperature=401.136 | | Etotal =-14390.706 grad(E)=31.664 E(BOND)=2905.969 E(ANGL)=2638.375 | | E(DIHE)=4119.691 E(IMPR)=523.554 E(VDW )=328.645 E(ELEC)=-25040.560 | | E(HARM)=0.000 E(CDIH)=19.866 E(NCS )=0.000 E(NOE )=113.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.123 E(kin)=66.304 temperature=3.093 | | Etotal =162.501 grad(E)=0.284 E(BOND)=54.222 E(ANGL)=55.206 | | E(DIHE)=16.764 E(IMPR)=34.729 E(VDW )=67.184 E(ELEC)=93.777 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=10.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 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: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 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: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 170 atoms have been selected out of 7192 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 velocity [A/ps] : 0.00865 -0.01137 -0.00523 ang. mom. [amu A/ps] : 57191.03147-227000.16355-297967.86437 kin. ener. [Kcal/mol] : 0.09947 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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)=-6309.848 E(kin)=8050.512 temperature=375.529 | | Etotal =-14360.360 grad(E)=31.378 E(BOND)=2887.155 E(ANGL)=2669.664 | | E(DIHE)=4076.890 E(IMPR)=671.136 E(VDW )=436.804 E(ELEC)=-25243.290 | | E(HARM)=0.000 E(CDIH)=20.909 E(NCS )=0.000 E(NOE )=120.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 962141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6935.090 E(kin)=7979.407 temperature=372.212 | | Etotal =-14914.497 grad(E)=30.646 E(BOND)=2870.288 E(ANGL)=2449.007 | | E(DIHE)=4127.010 E(IMPR)=521.443 E(VDW )=444.710 E(ELEC)=-25447.841 | | E(HARM)=0.000 E(CDIH)=17.330 E(NCS )=0.000 E(NOE )=103.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6679.853 E(kin)=8114.769 temperature=378.526 | | Etotal =-14794.622 grad(E)=30.683 E(BOND)=2809.230 E(ANGL)=2478.381 | | E(DIHE)=4104.926 E(IMPR)=566.949 E(VDW )=414.970 E(ELEC)=-25302.621 | | E(HARM)=0.000 E(CDIH)=19.449 E(NCS )=0.000 E(NOE )=114.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=198.323 E(kin)=61.088 temperature=2.850 | | Etotal =179.754 grad(E)=0.298 E(BOND)=53.880 E(ANGL)=65.071 | | E(DIHE)=21.723 E(IMPR)=37.673 E(VDW )=24.057 E(ELEC)=101.249 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=16.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 962977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6954.438 E(kin)=8030.048 temperature=374.574 | | Etotal =-14984.487 grad(E)=30.275 E(BOND)=2827.051 E(ANGL)=2400.628 | | E(DIHE)=4146.355 E(IMPR)=534.925 E(VDW )=267.915 E(ELEC)=-25275.210 | | E(HARM)=0.000 E(CDIH)=21.413 E(NCS )=0.000 E(NOE )=92.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6924.330 E(kin)=8040.914 temperature=375.081 | | Etotal =-14965.244 grad(E)=30.463 E(BOND)=2775.944 E(ANGL)=2443.836 | | E(DIHE)=4146.551 E(IMPR)=535.178 E(VDW )=348.056 E(ELEC)=-25345.408 | | E(HARM)=0.000 E(CDIH)=18.571 E(NCS )=0.000 E(NOE )=112.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.655 E(kin)=39.494 temperature=1.842 | | Etotal =40.485 grad(E)=0.207 E(BOND)=52.125 E(ANGL)=33.688 | | E(DIHE)=15.614 E(IMPR)=11.429 E(VDW )=57.800 E(ELEC)=76.273 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=10.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6802.091 E(kin)=8077.841 temperature=376.803 | | Etotal =-14879.933 grad(E)=30.573 E(BOND)=2792.587 E(ANGL)=2461.109 | | E(DIHE)=4125.738 E(IMPR)=551.063 E(VDW )=381.513 E(ELEC)=-25324.014 | | E(HARM)=0.000 E(CDIH)=19.010 E(NCS )=0.000 E(NOE )=113.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.215 E(kin)=63.320 temperature=2.954 | | Etotal =155.734 grad(E)=0.279 E(BOND)=55.561 E(ANGL)=54.616 | | E(DIHE)=28.124 E(IMPR)=32.052 E(VDW )=55.490 E(ELEC)=92.153 | | E(HARM)=0.000 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=13.823 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 963981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7063.449 E(kin)=7982.929 temperature=372.376 | | Etotal =-15046.377 grad(E)=30.419 E(BOND)=2805.055 E(ANGL)=2387.647 | | E(DIHE)=4144.853 E(IMPR)=489.849 E(VDW )=493.805 E(ELEC)=-25497.864 | | E(HARM)=0.000 E(CDIH)=15.969 E(NCS )=0.000 E(NOE )=114.309 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6984.438 E(kin)=8051.893 temperature=375.593 | | Etotal =-15036.332 grad(E)=30.465 E(BOND)=2774.518 E(ANGL)=2430.423 | | E(DIHE)=4136.496 E(IMPR)=509.451 E(VDW )=411.998 E(ELEC)=-25426.857 | | E(HARM)=0.000 E(CDIH)=18.706 E(NCS )=0.000 E(NOE )=108.932 | | 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)=41.207 E(kin)=42.619 temperature=1.988 | | Etotal =59.930 grad(E)=0.169 E(BOND)=62.275 E(ANGL)=36.308 | | E(DIHE)=11.151 E(IMPR)=9.181 E(VDW )=49.376 E(ELEC)=82.776 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=12.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6862.874 E(kin)=8069.192 temperature=376.400 | | Etotal =-14932.066 grad(E)=30.537 E(BOND)=2786.564 E(ANGL)=2450.880 | | E(DIHE)=4129.324 E(IMPR)=537.193 E(VDW )=391.675 E(ELEC)=-25358.295 | | E(HARM)=0.000 E(CDIH)=18.909 E(NCS )=0.000 E(NOE )=111.685 | | 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 150 steps ----------------------- | E(kin)+E(total)=176.273 E(kin)=58.549 temperature=2.731 | | Etotal =151.002 grad(E)=0.253 E(BOND)=58.509 E(ANGL)=51.355 | | E(DIHE)=24.382 E(IMPR)=33.133 E(VDW )=55.425 E(ELEC)=101.468 | | E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=13.612 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 966559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7052.277 E(kin)=8033.647 temperature=374.742 | | Etotal =-15085.924 grad(E)=30.509 E(BOND)=2836.281 E(ANGL)=2386.056 | | E(DIHE)=4170.490 E(IMPR)=512.470 E(VDW )=538.489 E(ELEC)=-25664.161 | | E(HARM)=0.000 E(CDIH)=21.379 E(NCS )=0.000 E(NOE )=113.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7086.754 E(kin)=8039.053 temperature=374.994 | | Etotal =-15125.807 grad(E)=30.409 E(BOND)=2773.866 E(ANGL)=2408.937 | | E(DIHE)=4147.713 E(IMPR)=514.611 E(VDW )=502.914 E(ELEC)=-25597.035 | | E(HARM)=0.000 E(CDIH)=18.297 E(NCS )=0.000 E(NOE )=104.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.110 E(kin)=34.790 temperature=1.623 | | Etotal =40.580 grad(E)=0.121 E(BOND)=47.960 E(ANGL)=26.393 | | E(DIHE)=10.567 E(IMPR)=17.954 E(VDW )=19.256 E(ELEC)=58.742 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=5.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6918.844 E(kin)=8061.657 temperature=376.048 | | Etotal =-14980.501 grad(E)=30.505 E(BOND)=2783.389 E(ANGL)=2440.394 | | E(DIHE)=4133.922 E(IMPR)=531.547 E(VDW )=419.485 E(ELEC)=-25417.980 | | E(HARM)=0.000 E(CDIH)=18.756 E(NCS )=0.000 E(NOE )=109.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=181.273 E(kin)=55.172 temperature=2.574 | | Etotal =156.687 grad(E)=0.234 E(BOND)=56.327 E(ANGL)=49.819 | | E(DIHE)=23.177 E(IMPR)=31.615 E(VDW )=68.679 E(ELEC)=138.821 | | E(HARM)=0.000 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=12.430 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 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: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 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: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 170 atoms have been selected out of 7192 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 velocity [A/ps] : -0.01069 0.02437 0.01940 ang. mom. [amu A/ps] :-140494.29232 61401.44179 -76350.32079 kin. ener. [Kcal/mol] : 0.46602 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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)=-7450.794 E(kin)=7410.447 temperature=345.672 | | Etotal =-14861.242 grad(E)=30.391 E(BOND)=2777.878 E(ANGL)=2464.154 | | E(DIHE)=4170.490 E(IMPR)=717.458 E(VDW )=538.489 E(ELEC)=-25664.161 | | E(HARM)=0.000 E(CDIH)=21.379 E(NCS )=0.000 E(NOE )=113.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 969053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8113.861 E(kin)=7538.709 temperature=351.655 | | Etotal =-15652.569 grad(E)=29.276 E(BOND)=2725.811 E(ANGL)=2234.544 | | E(DIHE)=4143.051 E(IMPR)=521.008 E(VDW )=446.057 E(ELEC)=-25831.753 | | E(HARM)=0.000 E(CDIH)=12.366 E(NCS )=0.000 E(NOE )=96.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7831.165 E(kin)=7585.934 temperature=353.858 | | Etotal =-15417.099 grad(E)=29.682 E(BOND)=2665.305 E(ANGL)=2325.289 | | E(DIHE)=4150.863 E(IMPR)=565.322 E(VDW )=497.503 E(ELEC)=-25739.319 | | E(HARM)=0.000 E(CDIH)=17.663 E(NCS )=0.000 E(NOE )=100.274 | | 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 50 steps ----------------------- | E(kin)+E(total)=204.384 E(kin)=57.017 temperature=2.660 | | Etotal =182.604 grad(E)=0.237 E(BOND)=55.651 E(ANGL)=45.487 | | E(DIHE)=9.117 E(IMPR)=49.649 E(VDW )=33.644 E(ELEC)=67.255 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=6.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 969905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8285.101 E(kin)=7502.156 temperature=349.950 | | Etotal =-15787.256 grad(E)=29.395 E(BOND)=2667.994 E(ANGL)=2279.474 | | E(DIHE)=4096.578 E(IMPR)=517.857 E(VDW )=531.283 E(ELEC)=-26018.144 | | E(HARM)=0.000 E(CDIH)=25.547 E(NCS )=0.000 E(NOE )=112.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8195.468 E(kin)=7524.946 temperature=351.013 | | Etotal =-15720.415 grad(E)=29.332 E(BOND)=2609.668 E(ANGL)=2286.373 | | E(DIHE)=4120.118 E(IMPR)=527.890 E(VDW )=480.485 E(ELEC)=-25877.352 | | E(HARM)=0.000 E(CDIH)=19.361 E(NCS )=0.000 E(NOE )=113.044 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.707 E(kin)=35.558 temperature=1.659 | | Etotal =57.023 grad(E)=0.175 E(BOND)=43.307 E(ANGL)=32.929 | | E(DIHE)=8.565 E(IMPR)=7.983 E(VDW )=51.033 E(ELEC)=93.711 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=6.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8013.317 E(kin)=7555.440 temperature=352.435 | | Etotal =-15568.757 grad(E)=29.507 E(BOND)=2637.487 E(ANGL)=2305.831 | | E(DIHE)=4135.491 E(IMPR)=546.606 E(VDW )=488.994 E(ELEC)=-25808.336 | | E(HARM)=0.000 E(CDIH)=18.512 E(NCS )=0.000 E(NOE )=106.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=234.565 E(kin)=56.458 temperature=2.634 | | Etotal =203.219 grad(E)=0.272 E(BOND)=57.098 E(ANGL)=44.219 | | E(DIHE)=17.736 E(IMPR)=40.183 E(VDW )=44.052 E(ELEC)=106.844 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=9.228 | | 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 971400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8271.365 E(kin)=7518.454 temperature=350.710 | | Etotal =-15789.819 grad(E)=29.403 E(BOND)=2649.830 E(ANGL)=2263.817 | | E(DIHE)=4128.588 E(IMPR)=513.587 E(VDW )=635.738 E(ELEC)=-26100.990 | | E(HARM)=0.000 E(CDIH)=17.082 E(NCS )=0.000 E(NOE )=102.530 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8307.779 E(kin)=7502.508 temperature=349.966 | | Etotal =-15810.287 grad(E)=29.183 E(BOND)=2607.738 E(ANGL)=2255.671 | | E(DIHE)=4127.231 E(IMPR)=512.990 E(VDW )=596.192 E(ELEC)=-26047.223 | | E(HARM)=0.000 E(CDIH)=17.717 E(NCS )=0.000 E(NOE )=119.396 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.725 E(kin)=44.148 temperature=2.059 | | Etotal =45.898 grad(E)=0.198 E(BOND)=38.491 E(ANGL)=34.898 | | E(DIHE)=16.087 E(IMPR)=11.633 E(VDW )=46.411 E(ELEC)=49.520 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=7.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8111.471 E(kin)=7537.796 temperature=351.612 | | Etotal =-15649.267 grad(E)=29.399 E(BOND)=2627.571 E(ANGL)=2289.111 | | E(DIHE)=4132.737 E(IMPR)=535.400 E(VDW )=524.727 E(ELEC)=-25887.965 | | E(HARM)=0.000 E(CDIH)=18.247 E(NCS )=0.000 E(NOE )=110.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=236.809 E(kin)=58.287 temperature=2.719 | | Etotal =202.973 grad(E)=0.293 E(BOND)=53.516 E(ANGL)=47.630 | | E(DIHE)=17.639 E(IMPR)=37.049 E(VDW )=67.567 E(ELEC)=145.291 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=10.572 | | 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 972853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8299.912 E(kin)=7562.457 temperature=352.762 | | Etotal =-15862.369 grad(E)=28.831 E(BOND)=2552.606 E(ANGL)=2236.739 | | E(DIHE)=4099.181 E(IMPR)=523.147 E(VDW )=533.832 E(ELEC)=-25945.522 | | E(HARM)=0.000 E(CDIH)=24.254 E(NCS )=0.000 E(NOE )=113.393 | | 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)=-8373.207 E(kin)=7506.008 temperature=350.129 | | Etotal =-15879.215 grad(E)=29.151 E(BOND)=2599.524 E(ANGL)=2238.148 | | E(DIHE)=4114.892 E(IMPR)=522.956 E(VDW )=575.037 E(ELEC)=-26054.723 | | E(HARM)=0.000 E(CDIH)=17.378 E(NCS )=0.000 E(NOE )=107.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.892 E(kin)=56.644 temperature=2.642 | | Etotal =70.801 grad(E)=0.245 E(BOND)=44.318 E(ANGL)=28.511 | | E(DIHE)=12.137 E(IMPR)=16.017 E(VDW )=44.830 E(ELEC)=74.787 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=8.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8176.905 E(kin)=7529.849 temperature=351.241 | | Etotal =-15706.754 grad(E)=29.337 E(BOND)=2620.559 E(ANGL)=2276.370 | | E(DIHE)=4128.276 E(IMPR)=532.289 E(VDW )=537.304 E(ELEC)=-25929.654 | | E(HARM)=0.000 E(CDIH)=18.030 E(NCS )=0.000 E(NOE )=110.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=235.803 E(kin)=59.495 temperature=2.775 | | Etotal =205.100 grad(E)=0.301 E(BOND)=52.787 E(ANGL)=48.905 | | E(DIHE)=18.163 E(IMPR)=33.506 E(VDW )=66.340 E(ELEC)=149.815 | | E(HARM)=0.000 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=10.207 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 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: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 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: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 170 atoms have been selected out of 7192 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 velocity [A/ps] : 0.00919 -0.01366 0.03684 ang. mom. [amu A/ps] : -61293.20710 96416.28357 25401.93837 kin. ener. [Kcal/mol] : 0.69966 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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)=-8599.652 E(kin)=7034.281 temperature=328.125 | | Etotal =-15633.934 grad(E)=28.859 E(BOND)=2500.974 E(ANGL)=2307.548 | | E(DIHE)=4099.181 E(IMPR)=732.405 E(VDW )=533.832 E(ELEC)=-25945.522 | | E(HARM)=0.000 E(CDIH)=24.254 E(NCS )=0.000 E(NOE )=113.393 | | 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 974873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9301.710 E(kin)=6972.818 temperature=325.258 | | Etotal =-16274.529 grad(E)=28.012 E(BOND)=2438.294 E(ANGL)=2147.692 | | E(DIHE)=4140.108 E(IMPR)=485.119 E(VDW )=507.705 E(ELEC)=-26100.409 | | E(HARM)=0.000 E(CDIH)=13.198 E(NCS )=0.000 E(NOE )=93.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9078.500 E(kin)=7051.721 temperature=328.938 | | Etotal =-16130.221 grad(E)=28.330 E(BOND)=2471.018 E(ANGL)=2180.770 | | E(DIHE)=4108.204 E(IMPR)=536.903 E(VDW )=477.125 E(ELEC)=-26032.558 | | E(HARM)=0.000 E(CDIH)=16.437 E(NCS )=0.000 E(NOE )=111.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=216.325 E(kin)=66.132 temperature=3.085 | | Etotal =164.653 grad(E)=0.300 E(BOND)=33.764 E(ANGL)=45.556 | | E(DIHE)=12.477 E(IMPR)=44.266 E(VDW )=25.053 E(ELEC)=58.219 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=10.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 974926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9560.886 E(kin)=6980.309 temperature=325.607 | | Etotal =-16541.195 grad(E)=27.855 E(BOND)=2396.295 E(ANGL)=2141.639 | | E(DIHE)=4132.712 E(IMPR)=504.520 E(VDW )=528.839 E(ELEC)=-26386.945 | | E(HARM)=0.000 E(CDIH)=17.877 E(NCS )=0.000 E(NOE )=123.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9386.537 E(kin)=6999.633 temperature=326.509 | | Etotal =-16386.169 grad(E)=28.055 E(BOND)=2435.239 E(ANGL)=2139.221 | | E(DIHE)=4146.792 E(IMPR)=481.340 E(VDW )=562.019 E(ELEC)=-26278.797 | | E(HARM)=0.000 E(CDIH)=14.872 E(NCS )=0.000 E(NOE )=113.145 | | 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)=90.349 E(kin)=38.050 temperature=1.775 | | Etotal =109.046 grad(E)=0.158 E(BOND)=28.934 E(ANGL)=27.336 | | E(DIHE)=10.771 E(IMPR)=14.067 E(VDW )=23.666 E(ELEC)=98.895 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=13.716 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9232.518 E(kin)=7025.677 temperature=327.724 | | Etotal =-16258.195 grad(E)=28.193 E(BOND)=2453.128 E(ANGL)=2159.995 | | E(DIHE)=4127.498 E(IMPR)=509.122 E(VDW )=519.572 E(ELEC)=-26155.678 | | E(HARM)=0.000 E(CDIH)=15.654 E(NCS )=0.000 E(NOE )=112.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=226.277 E(kin)=59.907 temperature=2.794 | | Etotal =189.415 grad(E)=0.277 E(BOND)=36.175 E(ANGL)=42.929 | | E(DIHE)=22.541 E(IMPR)=43.017 E(VDW )=48.945 E(ELEC)=147.456 | | E(HARM)=0.000 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=12.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 975743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9521.170 E(kin)=6892.213 temperature=321.498 | | Etotal =-16413.383 grad(E)=28.076 E(BOND)=2451.445 E(ANGL)=2188.086 | | E(DIHE)=4140.631 E(IMPR)=486.796 E(VDW )=604.039 E(ELEC)=-26406.369 | | E(HARM)=0.000 E(CDIH)=18.288 E(NCS )=0.000 E(NOE )=103.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9532.905 E(kin)=6960.862 temperature=324.700 | | Etotal =-16493.767 grad(E)=27.916 E(BOND)=2422.381 E(ANGL)=2134.897 | | E(DIHE)=4142.964 E(IMPR)=490.453 E(VDW )=600.541 E(ELEC)=-26410.291 | | E(HARM)=0.000 E(CDIH)=15.312 E(NCS )=0.000 E(NOE )=109.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.530 E(kin)=26.698 temperature=1.245 | | Etotal =33.386 grad(E)=0.120 E(BOND)=24.840 E(ANGL)=22.628 | | E(DIHE)=7.114 E(IMPR)=13.682 E(VDW )=31.995 E(ELEC)=29.812 | | E(HARM)=0.000 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=6.846 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9332.647 E(kin)=7004.072 temperature=326.716 | | Etotal =-16336.719 grad(E)=28.100 E(BOND)=2442.879 E(ANGL)=2151.629 | | E(DIHE)=4132.653 E(IMPR)=502.899 E(VDW )=546.561 E(ELEC)=-26240.549 | | E(HARM)=0.000 E(CDIH)=15.540 E(NCS )=0.000 E(NOE )=111.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=233.175 E(kin)=59.697 temperature=2.785 | | Etotal =191.370 grad(E)=0.270 E(BOND)=35.891 E(ANGL)=39.233 | | E(DIHE)=20.218 E(IMPR)=37.061 E(VDW )=58.268 E(ELEC)=170.874 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=10.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 977324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9610.922 E(kin)=6942.326 temperature=323.835 | | Etotal =-16553.247 grad(E)=27.884 E(BOND)=2443.968 E(ANGL)=2102.215 | | E(DIHE)=4135.860 E(IMPR)=474.819 E(VDW )=579.822 E(ELEC)=-26405.972 | | E(HARM)=0.000 E(CDIH)=15.601 E(NCS )=0.000 E(NOE )=100.440 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9561.483 E(kin)=6979.220 temperature=325.556 | | Etotal =-16540.703 grad(E)=27.881 E(BOND)=2418.413 E(ANGL)=2138.435 | | E(DIHE)=4142.398 E(IMPR)=498.126 E(VDW )=597.696 E(ELEC)=-26446.358 | | E(HARM)=0.000 E(CDIH)=16.012 E(NCS )=0.000 E(NOE )=94.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.174 E(kin)=39.242 temperature=1.830 | | Etotal =61.458 grad(E)=0.121 E(BOND)=28.482 E(ANGL)=33.100 | | E(DIHE)=9.893 E(IMPR)=13.756 E(VDW )=47.696 E(ELEC)=39.313 | | E(HARM)=0.000 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=6.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9389.856 E(kin)=6997.859 temperature=326.426 | | Etotal =-16387.715 grad(E)=28.046 E(BOND)=2436.763 E(ANGL)=2148.331 | | E(DIHE)=4135.090 E(IMPR)=501.706 E(VDW )=559.345 E(ELEC)=-26292.001 | | E(HARM)=0.000 E(CDIH)=15.658 E(NCS )=0.000 E(NOE )=107.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=226.444 E(kin)=56.334 temperature=2.628 | | Etotal =190.297 grad(E)=0.259 E(BOND)=35.793 E(ANGL)=38.223 | | E(DIHE)=18.677 E(IMPR)=32.889 E(VDW )=60.045 E(ELEC)=173.859 | | E(HARM)=0.000 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=12.421 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 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: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 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: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 170 atoms have been selected out of 7192 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 velocity [A/ps] : -0.00081 -0.00046 0.00788 ang. mom. [amu A/ps] : 69114.92117-111940.26493-283312.60409 kin. ener. [Kcal/mol] : 0.02704 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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)=-9891.920 E(kin)=6450.855 temperature=300.910 | | Etotal =-16342.775 grad(E)=28.021 E(BOND)=2396.635 E(ANGL)=2173.589 | | E(DIHE)=4135.860 E(IMPR)=661.251 E(VDW )=579.822 E(ELEC)=-26405.972 | | E(HARM)=0.000 E(CDIH)=15.601 E(NCS )=0.000 E(NOE )=100.440 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 979037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10647.784 E(kin)=6466.050 temperature=301.619 | | Etotal =-17113.834 grad(E)=27.149 E(BOND)=2301.934 E(ANGL)=2024.573 | | E(DIHE)=4136.920 E(IMPR)=489.197 E(VDW )=665.415 E(ELEC)=-26851.009 | | E(HARM)=0.000 E(CDIH)=13.612 E(NCS )=0.000 E(NOE )=105.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10339.806 E(kin)=6524.434 temperature=304.342 | | Etotal =-16864.240 grad(E)=27.502 E(BOND)=2351.079 E(ANGL)=2065.461 | | E(DIHE)=4139.089 E(IMPR)=516.446 E(VDW )=587.508 E(ELEC)=-26642.708 | | E(HARM)=0.000 E(CDIH)=16.257 E(NCS )=0.000 E(NOE )=102.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=231.113 E(kin)=46.662 temperature=2.177 | | Etotal =201.245 grad(E)=0.272 E(BOND)=40.686 E(ANGL)=41.230 | | E(DIHE)=11.056 E(IMPR)=38.276 E(VDW )=40.465 E(ELEC)=147.047 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=2.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 981091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10731.718 E(kin)=6435.076 temperature=300.174 | | Etotal =-17166.794 grad(E)=27.209 E(BOND)=2333.930 E(ANGL)=1976.044 | | E(DIHE)=4140.083 E(IMPR)=484.941 E(VDW )=830.940 E(ELEC)=-27079.288 | | E(HARM)=0.000 E(CDIH)=15.563 E(NCS )=0.000 E(NOE )=130.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10722.884 E(kin)=6440.409 temperature=300.423 | | Etotal =-17163.293 grad(E)=27.135 E(BOND)=2320.666 E(ANGL)=1997.648 | | E(DIHE)=4144.504 E(IMPR)=489.296 E(VDW )=765.152 E(ELEC)=-27008.318 | | E(HARM)=0.000 E(CDIH)=15.599 E(NCS )=0.000 E(NOE )=112.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.643 E(kin)=35.964 temperature=1.678 | | Etotal =48.572 grad(E)=0.127 E(BOND)=40.831 E(ANGL)=39.383 | | E(DIHE)=10.930 E(IMPR)=11.352 E(VDW )=39.718 E(ELEC)=66.881 | | E(HARM)=0.000 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=6.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10531.345 E(kin)=6482.421 temperature=302.383 | | Etotal =-17013.766 grad(E)=27.318 E(BOND)=2335.872 E(ANGL)=2031.555 | | E(DIHE)=4141.797 E(IMPR)=502.871 E(VDW )=676.330 E(ELEC)=-26825.513 | | E(HARM)=0.000 E(CDIH)=15.928 E(NCS )=0.000 E(NOE )=107.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=253.665 E(kin)=59.164 temperature=2.760 | | Etotal =209.255 grad(E)=0.280 E(BOND)=43.503 E(ANGL)=52.680 | | E(DIHE)=11.321 E(IMPR)=31.324 E(VDW )=97.451 E(ELEC)=215.559 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=6.951 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 984253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10861.943 E(kin)=6408.288 temperature=298.924 | | Etotal =-17270.231 grad(E)=27.297 E(BOND)=2259.791 E(ANGL)=2018.022 | | E(DIHE)=4127.762 E(IMPR)=467.039 E(VDW )=647.455 E(ELEC)=-26932.098 | | E(HARM)=0.000 E(CDIH)=15.262 E(NCS )=0.000 E(NOE )=126.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10783.762 E(kin)=6448.327 temperature=300.792 | | Etotal =-17232.089 grad(E)=27.076 E(BOND)=2315.169 E(ANGL)=1974.859 | | E(DIHE)=4147.088 E(IMPR)=474.404 E(VDW )=712.727 E(ELEC)=-26984.748 | | E(HARM)=0.000 E(CDIH)=13.999 E(NCS )=0.000 E(NOE )=114.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.391 E(kin)=35.403 temperature=1.651 | | Etotal =48.657 grad(E)=0.206 E(BOND)=40.059 E(ANGL)=32.033 | | E(DIHE)=9.481 E(IMPR)=10.594 E(VDW )=89.338 E(ELEC)=90.155 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=12.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10615.484 E(kin)=6471.057 temperature=301.852 | | Etotal =-17086.540 grad(E)=27.237 E(BOND)=2328.971 E(ANGL)=2012.656 | | E(DIHE)=4143.561 E(IMPR)=493.382 E(VDW )=688.462 E(ELEC)=-26878.592 | | E(HARM)=0.000 E(CDIH)=15.285 E(NCS )=0.000 E(NOE )=109.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=239.426 E(kin)=54.861 temperature=2.559 | | Etotal =201.427 grad(E)=0.282 E(BOND)=43.495 E(ANGL)=53.911 | | E(DIHE)=11.029 E(IMPR)=29.523 E(VDW )=96.364 E(ELEC)=198.295 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=9.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 987102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10869.370 E(kin)=6450.366 temperature=300.887 | | Etotal =-17319.736 grad(E)=27.033 E(BOND)=2257.381 E(ANGL)=1999.379 | | E(DIHE)=4138.735 E(IMPR)=486.195 E(VDW )=731.217 E(ELEC)=-27043.952 | | E(HARM)=0.000 E(CDIH)=14.013 E(NCS )=0.000 E(NOE )=97.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10851.515 E(kin)=6432.402 temperature=300.049 | | Etotal =-17283.917 grad(E)=27.022 E(BOND)=2315.678 E(ANGL)=1963.750 | | E(DIHE)=4131.450 E(IMPR)=476.065 E(VDW )=744.209 E(ELEC)=-27043.940 | | E(HARM)=0.000 E(CDIH)=16.306 E(NCS )=0.000 E(NOE )=112.564 | | 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)=30.696 E(kin)=39.154 temperature=1.826 | | Etotal =48.405 grad(E)=0.225 E(BOND)=34.087 E(ANGL)=29.008 | | E(DIHE)=5.761 E(IMPR)=14.875 E(VDW )=37.132 E(ELEC)=65.889 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=11.076 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10674.492 E(kin)=6461.393 temperature=301.402 | | Etotal =-17135.885 grad(E)=27.183 E(BOND)=2325.648 E(ANGL)=2000.430 | | E(DIHE)=4140.533 E(IMPR)=489.053 E(VDW )=702.399 E(ELEC)=-26919.929 | | E(HARM)=0.000 E(CDIH)=15.540 E(NCS )=0.000 E(NOE )=110.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=231.678 E(kin)=54.043 temperature=2.521 | | Etotal =195.755 grad(E)=0.285 E(BOND)=41.743 E(ANGL)=53.279 | | E(DIHE)=11.270 E(IMPR)=27.663 E(VDW )=88.836 E(ELEC)=188.951 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=10.261 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 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: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 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: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 170 atoms have been selected out of 7192 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 velocity [A/ps] : -0.01784 -0.02734 -0.00775 ang. mom. [amu A/ps] : 283472.07804 230362.54584 -61202.19413 kin. ener. [Kcal/mol] : 0.48381 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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)=-11336.957 E(kin)=5801.364 temperature=270.614 | | Etotal =-17138.321 grad(E)=27.359 E(BOND)=2213.333 E(ANGL)=2064.261 | | E(DIHE)=4138.735 E(IMPR)=646.775 E(VDW )=731.217 E(ELEC)=-27043.952 | | E(HARM)=0.000 E(CDIH)=14.013 E(NCS )=0.000 E(NOE )=97.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 990652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11844.976 E(kin)=5858.526 temperature=273.280 | | Etotal =-17703.502 grad(E)=26.775 E(BOND)=2191.251 E(ANGL)=1911.147 | | E(DIHE)=4150.571 E(IMPR)=435.915 E(VDW )=762.396 E(ELEC)=-27299.888 | | E(HARM)=0.000 E(CDIH)=15.675 E(NCS )=0.000 E(NOE )=129.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11689.025 E(kin)=5958.916 temperature=277.963 | | Etotal =-17647.942 grad(E)=26.545 E(BOND)=2223.655 E(ANGL)=1896.833 | | E(DIHE)=4149.871 E(IMPR)=479.953 E(VDW )=711.477 E(ELEC)=-27237.319 | | E(HARM)=0.000 E(CDIH)=14.629 E(NCS )=0.000 E(NOE )=112.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.284 E(kin)=64.114 temperature=2.991 | | Etotal =150.234 grad(E)=0.272 E(BOND)=32.855 E(ANGL)=37.659 | | E(DIHE)=4.613 E(IMPR)=38.719 E(VDW )=29.883 E(ELEC)=86.497 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=11.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 991952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12099.354 E(kin)=5922.962 temperature=276.286 | | Etotal =-18022.316 grad(E)=26.089 E(BOND)=2190.399 E(ANGL)=1835.658 | | E(DIHE)=4153.830 E(IMPR)=442.620 E(VDW )=821.925 E(ELEC)=-27590.413 | | E(HARM)=0.000 E(CDIH)=10.395 E(NCS )=0.000 E(NOE )=113.270 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11953.547 E(kin)=5927.625 temperature=276.503 | | Etotal =-17881.172 grad(E)=26.248 E(BOND)=2199.912 E(ANGL)=1868.305 | | E(DIHE)=4154.509 E(IMPR)=431.653 E(VDW )=802.927 E(ELEC)=-27463.854 | | E(HARM)=0.000 E(CDIH)=14.755 E(NCS )=0.000 E(NOE )=110.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.114 E(kin)=30.335 temperature=1.415 | | Etotal =92.990 grad(E)=0.254 E(BOND)=37.121 E(ANGL)=26.761 | | E(DIHE)=9.179 E(IMPR)=14.195 E(VDW )=40.084 E(ELEC)=114.148 | | E(HARM)=0.000 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=4.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11821.286 E(kin)=5943.271 temperature=277.233 | | Etotal =-17764.557 grad(E)=26.396 E(BOND)=2211.783 E(ANGL)=1882.569 | | E(DIHE)=4152.190 E(IMPR)=455.803 E(VDW )=757.202 E(ELEC)=-27350.586 | | E(HARM)=0.000 E(CDIH)=14.692 E(NCS )=0.000 E(NOE )=111.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=193.645 E(kin)=52.538 temperature=2.451 | | Etotal =170.903 grad(E)=0.302 E(BOND)=37.009 E(ANGL)=35.646 | | E(DIHE)=7.626 E(IMPR)=37.862 E(VDW )=57.798 E(ELEC)=151.938 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=8.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 993683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12142.475 E(kin)=5919.110 temperature=276.106 | | Etotal =-18061.586 grad(E)=25.828 E(BOND)=2161.493 E(ANGL)=1848.856 | | E(DIHE)=4139.018 E(IMPR)=446.379 E(VDW )=769.521 E(ELEC)=-27547.762 | | E(HARM)=0.000 E(CDIH)=12.584 E(NCS )=0.000 E(NOE )=108.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12138.159 E(kin)=5899.528 temperature=275.193 | | Etotal =-18037.687 grad(E)=26.079 E(BOND)=2189.234 E(ANGL)=1861.033 | | E(DIHE)=4141.240 E(IMPR)=431.561 E(VDW )=773.543 E(ELEC)=-27561.632 | | E(HARM)=0.000 E(CDIH)=15.603 E(NCS )=0.000 E(NOE )=111.730 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.114 E(kin)=33.885 temperature=1.581 | | Etotal =34.502 grad(E)=0.253 E(BOND)=34.547 E(ANGL)=36.391 | | E(DIHE)=6.709 E(IMPR)=14.352 E(VDW )=14.659 E(ELEC)=33.241 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=5.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11926.910 E(kin)=5928.690 temperature=276.553 | | Etotal =-17855.600 grad(E)=26.291 E(BOND)=2204.267 E(ANGL)=1875.390 | | E(DIHE)=4148.540 E(IMPR)=447.722 E(VDW )=762.649 E(ELEC)=-27420.935 | | E(HARM)=0.000 E(CDIH)=14.996 E(NCS )=0.000 E(NOE )=111.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=217.626 E(kin)=51.459 temperature=2.400 | | Etotal =190.909 grad(E)=0.323 E(BOND)=37.735 E(ANGL)=37.304 | | E(DIHE)=8.968 E(IMPR)=33.985 E(VDW )=48.560 E(ELEC)=160.176 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=7.823 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 996906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12174.777 E(kin)=5935.177 temperature=276.855 | | Etotal =-18109.954 grad(E)=25.686 E(BOND)=2154.677 E(ANGL)=1835.530 | | E(DIHE)=4161.831 E(IMPR)=413.933 E(VDW )=879.712 E(ELEC)=-27674.131 | | E(HARM)=0.000 E(CDIH)=13.185 E(NCS )=0.000 E(NOE )=105.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12150.475 E(kin)=5899.790 temperature=275.205 | | Etotal =-18050.265 grad(E)=26.026 E(BOND)=2183.990 E(ANGL)=1867.802 | | E(DIHE)=4145.068 E(IMPR)=436.573 E(VDW )=831.225 E(ELEC)=-27630.811 | | E(HARM)=0.000 E(CDIH)=12.444 E(NCS )=0.000 E(NOE )=103.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.035 E(kin)=34.987 temperature=1.632 | | Etotal =37.802 grad(E)=0.257 E(BOND)=36.583 E(ANGL)=26.666 | | E(DIHE)=8.534 E(IMPR)=10.816 E(VDW )=41.851 E(ELEC)=55.297 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=5.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11982.801 E(kin)=5921.465 temperature=276.216 | | Etotal =-17904.266 grad(E)=26.224 E(BOND)=2199.198 E(ANGL)=1873.493 | | E(DIHE)=4147.672 E(IMPR)=444.935 E(VDW )=779.793 E(ELEC)=-27473.404 | | E(HARM)=0.000 E(CDIH)=14.358 E(NCS )=0.000 E(NOE )=109.689 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=211.937 E(kin)=49.484 temperature=2.308 | | Etotal =186.540 grad(E)=0.329 E(BOND)=38.466 E(ANGL)=35.103 | | E(DIHE)=8.988 E(IMPR)=30.311 E(VDW )=55.571 E(ELEC)=168.124 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=8.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 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: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 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: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 170 atoms have been selected out of 7192 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 velocity [A/ps] : 0.01221 0.00489 -0.01409 ang. mom. [amu A/ps] :-154323.35458 50604.53673 52178.55351 kin. ener. [Kcal/mol] : 0.15968 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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)=-12604.734 E(kin)=5343.389 temperature=249.251 | | Etotal =-17948.123 grad(E)=26.120 E(BOND)=2113.458 E(ANGL)=1897.783 | | E(DIHE)=4161.831 E(IMPR)=554.729 E(VDW )=879.712 E(ELEC)=-27674.131 | | E(HARM)=0.000 E(CDIH)=13.185 E(NCS )=0.000 E(NOE )=105.310 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 999583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13329.727 E(kin)=5380.877 temperature=250.999 | | Etotal =-18710.605 grad(E)=25.039 E(BOND)=2066.343 E(ANGL)=1724.497 | | E(DIHE)=4164.459 E(IMPR)=430.195 E(VDW )=796.057 E(ELEC)=-28011.605 | | E(HARM)=0.000 E(CDIH)=9.772 E(NCS )=0.000 E(NOE )=109.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13015.778 E(kin)=5449.108 temperature=254.182 | | Etotal =-18464.886 grad(E)=25.354 E(BOND)=2113.442 E(ANGL)=1756.040 | | E(DIHE)=4150.216 E(IMPR)=444.065 E(VDW )=810.798 E(ELEC)=-27856.230 | | E(HARM)=0.000 E(CDIH)=12.654 E(NCS )=0.000 E(NOE )=104.130 | | 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 50 steps ----------------------- | E(kin)+E(total)=223.125 E(kin)=45.993 temperature=2.145 | | Etotal =203.271 grad(E)=0.298 E(BOND)=38.136 E(ANGL)=42.244 | | E(DIHE)=10.724 E(IMPR)=24.885 E(VDW )=35.048 E(ELEC)=88.556 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=7.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 999260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13466.524 E(kin)=5379.100 temperature=250.916 | | Etotal =-18845.625 grad(E)=24.674 E(BOND)=2052.993 E(ANGL)=1631.116 | | E(DIHE)=4164.358 E(IMPR)=418.239 E(VDW )=881.194 E(ELEC)=-28115.225 | | E(HARM)=0.000 E(CDIH)=11.574 E(NCS )=0.000 E(NOE )=110.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13390.393 E(kin)=5375.057 temperature=250.728 | | Etotal =-18765.450 grad(E)=24.945 E(BOND)=2083.337 E(ANGL)=1681.345 | | E(DIHE)=4162.805 E(IMPR)=418.514 E(VDW )=837.058 E(ELEC)=-28075.716 | | E(HARM)=0.000 E(CDIH)=13.958 E(NCS )=0.000 E(NOE )=113.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.873 E(kin)=28.058 temperature=1.309 | | Etotal =48.791 grad(E)=0.186 E(BOND)=24.356 E(ANGL)=31.348 | | E(DIHE)=7.943 E(IMPR)=16.367 E(VDW )=38.899 E(ELEC)=56.793 | | E(HARM)=0.000 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=3.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13203.085 E(kin)=5412.082 temperature=252.455 | | Etotal =-18615.168 grad(E)=25.150 E(BOND)=2098.390 E(ANGL)=1718.693 | | E(DIHE)=4156.511 E(IMPR)=431.289 E(VDW )=823.928 E(ELEC)=-27965.973 | | E(HARM)=0.000 E(CDIH)=13.306 E(NCS )=0.000 E(NOE )=108.689 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=246.285 E(kin)=53.124 temperature=2.478 | | Etotal =210.795 grad(E)=0.321 E(BOND)=35.360 E(ANGL)=52.711 | | E(DIHE)=11.343 E(IMPR)=24.633 E(VDW )=39.283 E(ELEC)=132.579 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=7.608 | | 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 1001020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13427.950 E(kin)=5362.839 temperature=250.158 | | Etotal =-18790.788 grad(E)=25.011 E(BOND)=2010.294 E(ANGL)=1667.295 | | E(DIHE)=4167.925 E(IMPR)=394.264 E(VDW )=814.232 E(ELEC)=-27979.918 | | E(HARM)=0.000 E(CDIH)=16.248 E(NCS )=0.000 E(NOE )=118.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13435.096 E(kin)=5355.043 temperature=249.794 | | Etotal =-18790.139 grad(E)=24.887 E(BOND)=2070.433 E(ANGL)=1663.697 | | E(DIHE)=4162.542 E(IMPR)=409.090 E(VDW )=867.649 E(ELEC)=-28081.447 | | E(HARM)=0.000 E(CDIH)=14.110 E(NCS )=0.000 E(NOE )=103.788 | | 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)=28.486 E(kin)=35.187 temperature=1.641 | | Etotal =42.681 grad(E)=0.223 E(BOND)=35.583 E(ANGL)=19.943 | | E(DIHE)=4.863 E(IMPR)=10.109 E(VDW )=35.332 E(ELEC)=56.995 | | E(HARM)=0.000 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=5.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13280.422 E(kin)=5393.069 temperature=251.568 | | Etotal =-18673.492 grad(E)=25.062 E(BOND)=2089.071 E(ANGL)=1700.361 | | E(DIHE)=4158.521 E(IMPR)=423.889 E(VDW )=838.502 E(ELEC)=-28004.465 | | E(HARM)=0.000 E(CDIH)=13.574 E(NCS )=0.000 E(NOE )=107.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=229.500 E(kin)=54.929 temperature=2.562 | | Etotal =192.441 grad(E)=0.317 E(BOND)=37.806 E(ANGL)=51.546 | | E(DIHE)=10.087 E(IMPR)=23.412 E(VDW )=43.240 E(ELEC)=125.556 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=7.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1003611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13501.812 E(kin)=5351.812 temperature=249.644 | | Etotal =-18853.625 grad(E)=24.826 E(BOND)=2040.314 E(ANGL)=1673.384 | | E(DIHE)=4167.951 E(IMPR)=406.878 E(VDW )=863.098 E(ELEC)=-28115.613 | | E(HARM)=0.000 E(CDIH)=12.386 E(NCS )=0.000 E(NOE )=97.978 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13475.028 E(kin)=5368.077 temperature=250.402 | | Etotal =-18843.105 grad(E)=24.853 E(BOND)=2076.169 E(ANGL)=1653.404 | | E(DIHE)=4171.567 E(IMPR)=403.649 E(VDW )=878.095 E(ELEC)=-28144.276 | | E(HARM)=0.000 E(CDIH)=13.449 E(NCS )=0.000 E(NOE )=104.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.418 E(kin)=30.156 temperature=1.407 | | Etotal =33.946 grad(E)=0.212 E(BOND)=32.940 E(ANGL)=25.598 | | E(DIHE)=7.930 E(IMPR)=12.513 E(VDW )=34.024 E(ELEC)=47.457 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=10.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13329.074 E(kin)=5386.821 temperature=251.277 | | Etotal =-18715.895 grad(E)=25.010 E(BOND)=2085.845 E(ANGL)=1688.621 | | E(DIHE)=4161.783 E(IMPR)=418.829 E(VDW )=848.400 E(ELEC)=-28039.418 | | E(HARM)=0.000 E(CDIH)=13.543 E(NCS )=0.000 E(NOE )=106.501 | | 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 200 steps ----------------------- | E(kin)+E(total)=216.169 E(kin)=51.062 temperature=2.382 | | Etotal =182.914 grad(E)=0.308 E(BOND)=37.074 E(ANGL)=50.695 | | E(DIHE)=11.133 E(IMPR)=22.957 E(VDW )=44.560 E(ELEC)=126.694 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=8.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 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: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 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: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 170 atoms have been selected out of 7192 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 velocity [A/ps] : -0.02974 0.00995 -0.02701 ang. mom. [amu A/ps] :-258048.51591 -15054.66213 -25437.91002 kin. ener. [Kcal/mol] : 0.73602 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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)=-13871.292 E(kin)=4828.697 temperature=225.242 | | Etotal =-18699.989 grad(E)=25.495 E(BOND)=2001.806 E(ANGL)=1733.549 | | E(DIHE)=4167.951 E(IMPR)=538.855 E(VDW )=863.098 E(ELEC)=-28115.613 | | E(HARM)=0.000 E(CDIH)=12.386 E(NCS )=0.000 E(NOE )=97.978 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1006984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14578.202 E(kin)=4892.927 temperature=228.238 | | Etotal =-19471.129 grad(E)=24.187 E(BOND)=1940.407 E(ANGL)=1546.861 | | E(DIHE)=4148.707 E(IMPR)=359.819 E(VDW )=946.562 E(ELEC)=-28549.931 | | E(HARM)=0.000 E(CDIH)=17.206 E(NCS )=0.000 E(NOE )=119.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14274.630 E(kin)=4911.263 temperature=229.093 | | Etotal =-19185.893 grad(E)=24.509 E(BOND)=1998.068 E(ANGL)=1603.133 | | E(DIHE)=4161.415 E(IMPR)=399.401 E(VDW )=899.001 E(ELEC)=-28367.639 | | E(HARM)=0.000 E(CDIH)=13.471 E(NCS )=0.000 E(NOE )=107.257 | | 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)=208.879 E(kin)=37.693 temperature=1.758 | | Etotal =190.145 grad(E)=0.296 E(BOND)=33.347 E(ANGL)=40.126 | | E(DIHE)=12.258 E(IMPR)=29.124 E(VDW )=49.680 E(ELEC)=145.307 | | E(HARM)=0.000 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=10.476 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1008634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14706.364 E(kin)=4805.827 temperature=224.175 | | Etotal =-19512.191 grad(E)=23.926 E(BOND)=1969.702 E(ANGL)=1522.955 | | E(DIHE)=4153.560 E(IMPR)=374.850 E(VDW )=1029.279 E(ELEC)=-28681.304 | | E(HARM)=0.000 E(CDIH)=9.132 E(NCS )=0.000 E(NOE )=109.636 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14678.755 E(kin)=4835.839 temperature=225.575 | | Etotal =-19514.595 grad(E)=24.014 E(BOND)=1962.527 E(ANGL)=1532.636 | | E(DIHE)=4145.983 E(IMPR)=377.989 E(VDW )=975.187 E(ELEC)=-28626.794 | | E(HARM)=0.000 E(CDIH)=12.460 E(NCS )=0.000 E(NOE )=105.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.161 E(kin)=31.390 temperature=1.464 | | Etotal =31.954 grad(E)=0.145 E(BOND)=18.428 E(ANGL)=21.040 | | E(DIHE)=6.951 E(IMPR)=9.326 E(VDW )=30.417 E(ELEC)=30.411 | | E(HARM)=0.000 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=8.145 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14476.692 E(kin)=4873.551 temperature=227.334 | | Etotal =-19350.244 grad(E)=24.262 E(BOND)=1980.298 E(ANGL)=1567.885 | | E(DIHE)=4153.699 E(IMPR)=388.695 E(VDW )=937.094 E(ELEC)=-28497.217 | | E(HARM)=0.000 E(CDIH)=12.965 E(NCS )=0.000 E(NOE )=106.337 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=251.320 E(kin)=51.237 temperature=2.390 | | Etotal =213.540 grad(E)=0.340 E(BOND)=32.274 E(ANGL)=47.633 | | E(DIHE)=12.602 E(IMPR)=24.129 E(VDW )=56.105 E(ELEC)=166.763 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=9.428 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1010002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14790.429 E(kin)=4824.030 temperature=225.024 | | Etotal =-19614.460 grad(E)=23.923 E(BOND)=1924.764 E(ANGL)=1538.038 | | E(DIHE)=4146.958 E(IMPR)=386.361 E(VDW )=994.111 E(ELEC)=-28721.894 | | E(HARM)=0.000 E(CDIH)=9.699 E(NCS )=0.000 E(NOE )=107.504 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14735.176 E(kin)=4834.828 temperature=225.528 | | Etotal =-19570.004 grad(E)=23.930 E(BOND)=1950.737 E(ANGL)=1532.997 | | E(DIHE)=4152.147 E(IMPR)=377.083 E(VDW )=1018.746 E(ELEC)=-28720.373 | | E(HARM)=0.000 E(CDIH)=10.790 E(NCS )=0.000 E(NOE )=107.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.426 E(kin)=27.287 temperature=1.273 | | Etotal =37.405 grad(E)=0.103 E(BOND)=17.705 E(ANGL)=18.446 | | E(DIHE)=7.255 E(IMPR)=11.222 E(VDW )=24.246 E(ELEC)=13.353 | | E(HARM)=0.000 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=4.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14562.854 E(kin)=4860.644 temperature=226.732 | | Etotal =-19423.497 grad(E)=24.151 E(BOND)=1970.444 E(ANGL)=1556.255 | | E(DIHE)=4153.182 E(IMPR)=384.824 E(VDW )=964.311 E(ELEC)=-28571.602 | | E(HARM)=0.000 E(CDIH)=12.240 E(NCS )=0.000 E(NOE )=106.847 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=239.104 E(kin)=48.286 temperature=2.252 | | Etotal =203.956 grad(E)=0.324 E(BOND)=31.513 E(ANGL)=43.549 | | E(DIHE)=11.134 E(IMPR)=21.449 E(VDW )=61.450 E(ELEC)=172.237 | | E(HARM)=0.000 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=8.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1012266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14819.002 E(kin)=4789.633 temperature=223.420 | | Etotal =-19608.636 grad(E)=24.157 E(BOND)=1950.606 E(ANGL)=1554.911 | | E(DIHE)=4154.117 E(IMPR)=379.800 E(VDW )=999.111 E(ELEC)=-28767.693 | | E(HARM)=0.000 E(CDIH)=15.961 E(NCS )=0.000 E(NOE )=104.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14792.852 E(kin)=4826.819 temperature=225.154 | | Etotal =-19619.671 grad(E)=23.883 E(BOND)=1951.057 E(ANGL)=1540.463 | | E(DIHE)=4155.873 E(IMPR)=377.737 E(VDW )=984.953 E(ELEC)=-28742.156 | | E(HARM)=0.000 E(CDIH)=10.174 E(NCS )=0.000 E(NOE )=102.227 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.026 E(kin)=24.627 temperature=1.149 | | Etotal =29.164 grad(E)=0.111 E(BOND)=18.332 E(ANGL)=14.657 | | E(DIHE)=10.623 E(IMPR)=15.086 E(VDW )=28.658 E(ELEC)=18.832 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=4.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14620.353 E(kin)=4852.188 temperature=226.338 | | Etotal =-19472.541 grad(E)=24.084 E(BOND)=1965.597 E(ANGL)=1552.307 | | E(DIHE)=4153.855 E(IMPR)=383.052 E(VDW )=969.472 E(ELEC)=-28614.240 | | E(HARM)=0.000 E(CDIH)=11.724 E(NCS )=0.000 E(NOE )=105.692 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=229.933 E(kin)=45.987 temperature=2.145 | | Etotal =196.537 grad(E)=0.309 E(BOND)=29.988 E(ANGL)=39.023 | | E(DIHE)=11.070 E(IMPR)=20.282 E(VDW )=55.832 E(ELEC)=166.709 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=7.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 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: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 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: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 170 atoms have been selected out of 7192 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 velocity [A/ps] : 0.00808 0.00306 0.00060 ang. mom. [amu A/ps] : -32297.89590 -6132.47534 110212.82556 kin. ener. [Kcal/mol] : 0.03227 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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)=-15271.223 E(kin)=4287.036 temperature=199.975 | | Etotal =-19558.259 grad(E)=24.317 E(BOND)=1916.344 E(ANGL)=1612.117 | | E(DIHE)=4154.117 E(IMPR)=407.233 E(VDW )=999.111 E(ELEC)=-28767.693 | | E(HARM)=0.000 E(CDIH)=15.961 E(NCS )=0.000 E(NOE )=104.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1014569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15904.105 E(kin)=4335.752 temperature=202.248 | | Etotal =-20239.857 grad(E)=22.711 E(BOND)=1804.601 E(ANGL)=1412.263 | | E(DIHE)=4146.653 E(IMPR)=357.833 E(VDW )=999.256 E(ELEC)=-29075.327 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=109.900 | | 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)=-15638.374 E(kin)=4364.496 temperature=203.589 | | Etotal =-20002.870 grad(E)=23.255 E(BOND)=1864.000 E(ANGL)=1465.428 | | E(DIHE)=4154.500 E(IMPR)=356.166 E(VDW )=976.353 E(ELEC)=-28930.342 | | E(HARM)=0.000 E(CDIH)=9.477 E(NCS )=0.000 E(NOE )=101.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=181.462 E(kin)=42.128 temperature=1.965 | | Etotal =160.889 grad(E)=0.296 E(BOND)=31.505 E(ANGL)=32.318 | | E(DIHE)=9.704 E(IMPR)=12.415 E(VDW )=20.434 E(ELEC)=105.485 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=3.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1015337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16022.775 E(kin)=4266.395 temperature=199.013 | | Etotal =-20289.170 grad(E)=23.040 E(BOND)=1893.485 E(ANGL)=1353.874 | | E(DIHE)=4151.320 E(IMPR)=328.803 E(VDW )=1161.518 E(ELEC)=-29297.593 | | E(HARM)=0.000 E(CDIH)=9.499 E(NCS )=0.000 E(NOE )=109.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15956.699 E(kin)=4301.617 temperature=200.656 | | Etotal =-20258.316 grad(E)=22.880 E(BOND)=1835.650 E(ANGL)=1410.837 | | E(DIHE)=4146.160 E(IMPR)=347.542 E(VDW )=1093.185 E(ELEC)=-29207.102 | | E(HARM)=0.000 E(CDIH)=11.147 E(NCS )=0.000 E(NOE )=104.265 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.448 E(kin)=26.143 temperature=1.219 | | Etotal =43.632 grad(E)=0.121 E(BOND)=28.782 E(ANGL)=21.862 | | E(DIHE)=6.043 E(IMPR)=10.636 E(VDW )=57.241 E(ELEC)=81.601 | | E(HARM)=0.000 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=4.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15797.537 E(kin)=4333.057 temperature=202.122 | | Etotal =-20130.593 grad(E)=23.068 E(BOND)=1849.825 E(ANGL)=1438.133 | | E(DIHE)=4150.330 E(IMPR)=351.854 E(VDW )=1034.769 E(ELEC)=-29068.722 | | E(HARM)=0.000 E(CDIH)=10.312 E(NCS )=0.000 E(NOE )=102.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=205.807 E(kin)=47.091 temperature=2.197 | | Etotal =173.804 grad(E)=0.294 E(BOND)=33.338 E(ANGL)=38.810 | | E(DIHE)=9.096 E(IMPR)=12.338 E(VDW )=72.522 E(ELEC)=167.458 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=4.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1016456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16032.588 E(kin)=4309.796 temperature=201.037 | | Etotal =-20342.384 grad(E)=22.673 E(BOND)=1873.323 E(ANGL)=1367.452 | | E(DIHE)=4144.315 E(IMPR)=332.265 E(VDW )=1142.224 E(ELEC)=-29312.978 | | E(HARM)=0.000 E(CDIH)=10.681 E(NCS )=0.000 E(NOE )=100.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16017.708 E(kin)=4289.051 temperature=200.069 | | Etotal =-20306.759 grad(E)=22.799 E(BOND)=1833.230 E(ANGL)=1398.491 | | E(DIHE)=4139.901 E(IMPR)=336.000 E(VDW )=1150.208 E(ELEC)=-29275.378 | | E(HARM)=0.000 E(CDIH)=9.462 E(NCS )=0.000 E(NOE )=101.327 | | 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)=12.883 E(kin)=22.490 temperature=1.049 | | Etotal =24.669 grad(E)=0.101 E(BOND)=30.866 E(ANGL)=24.436 | | E(DIHE)=4.830 E(IMPR)=8.172 E(VDW )=13.610 E(ELEC)=30.655 | | E(HARM)=0.000 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=8.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15870.927 E(kin)=4318.388 temperature=201.438 | | Etotal =-20189.315 grad(E)=22.978 E(BOND)=1844.293 E(ANGL)=1424.919 | | E(DIHE)=4146.854 E(IMPR)=346.569 E(VDW )=1073.249 E(ELEC)=-29137.607 | | E(HARM)=0.000 E(CDIH)=10.029 E(NCS )=0.000 E(NOE )=102.379 | | 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 150 steps ----------------------- | E(kin)+E(total)=197.649 E(kin)=45.577 temperature=2.126 | | Etotal =165.039 grad(E)=0.277 E(BOND)=33.462 E(ANGL)=39.401 | | E(DIHE)=9.333 E(IMPR)=13.401 E(VDW )=80.805 E(ELEC)=168.814 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=6.041 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1019357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16001.914 E(kin)=4225.506 temperature=197.105 | | Etotal =-20227.420 grad(E)=23.145 E(BOND)=1889.361 E(ANGL)=1421.844 | | E(DIHE)=4135.659 E(IMPR)=364.479 E(VDW )=1120.954 E(ELEC)=-29278.507 | | E(HARM)=0.000 E(CDIH)=10.497 E(NCS )=0.000 E(NOE )=108.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16041.702 E(kin)=4282.420 temperature=199.760 | | Etotal =-20324.122 grad(E)=22.769 E(BOND)=1829.261 E(ANGL)=1403.812 | | E(DIHE)=4140.130 E(IMPR)=345.143 E(VDW )=1092.562 E(ELEC)=-29247.695 | | E(HARM)=0.000 E(CDIH)=12.395 E(NCS )=0.000 E(NOE )=100.270 | | 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)=13.924 E(kin)=22.579 temperature=1.053 | | Etotal =29.825 grad(E)=0.122 E(BOND)=21.580 E(ANGL)=21.863 | | E(DIHE)=6.021 E(IMPR)=12.919 E(VDW )=29.714 E(ELEC)=28.492 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=5.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15913.621 E(kin)=4309.396 temperature=201.018 | | Etotal =-20223.017 grad(E)=22.926 E(BOND)=1840.535 E(ANGL)=1419.642 | | E(DIHE)=4145.173 E(IMPR)=346.213 E(VDW )=1078.077 E(ELEC)=-29165.129 | | E(HARM)=0.000 E(CDIH)=10.620 E(NCS )=0.000 E(NOE )=101.852 | | 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 200 steps ----------------------- | E(kin)+E(total)=186.589 E(kin)=43.909 temperature=2.048 | | Etotal =155.107 grad(E)=0.264 E(BOND)=31.600 E(ANGL)=36.978 | | E(DIHE)=9.103 E(IMPR)=13.297 E(VDW )=72.026 E(ELEC)=154.431 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=6.004 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 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: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 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: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 170 atoms have been selected out of 7192 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 velocity [A/ps] : -0.00257 0.01597 -0.00990 ang. mom. [amu A/ps] : 36400.64384-139694.13112-110966.17574 kin. ener. [Kcal/mol] : 0.15453 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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)=-16480.325 E(kin)=3713.814 temperature=173.237 | | Etotal =-20194.139 grad(E)=23.233 E(BOND)=1857.610 E(ANGL)=1473.516 | | E(DIHE)=4135.659 E(IMPR)=377.839 E(VDW )=1120.954 E(ELEC)=-29278.507 | | E(HARM)=0.000 E(CDIH)=10.497 E(NCS )=0.000 E(NOE )=108.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1020928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17141.016 E(kin)=3795.965 temperature=177.069 | | Etotal =-20936.981 grad(E)=21.442 E(BOND)=1717.679 E(ANGL)=1279.447 | | E(DIHE)=4156.370 E(IMPR)=319.403 E(VDW )=1140.024 E(ELEC)=-29655.856 | | E(HARM)=0.000 E(CDIH)=9.987 E(NCS )=0.000 E(NOE )=95.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16861.790 E(kin)=3832.698 temperature=178.782 | | Etotal =-20694.488 grad(E)=21.919 E(BOND)=1740.452 E(ANGL)=1320.559 | | E(DIHE)=4140.812 E(IMPR)=328.118 E(VDW )=1086.308 E(ELEC)=-29422.711 | | E(HARM)=0.000 E(CDIH)=9.887 E(NCS )=0.000 E(NOE )=102.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=194.845 E(kin)=42.644 temperature=1.989 | | Etotal =174.286 grad(E)=0.381 E(BOND)=28.755 E(ANGL)=41.836 | | E(DIHE)=9.907 E(IMPR)=9.452 E(VDW )=40.572 E(ELEC)=148.496 | | E(HARM)=0.000 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=7.421 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1021558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17281.123 E(kin)=3768.056 temperature=175.767 | | Etotal =-21049.179 grad(E)=21.205 E(BOND)=1721.877 E(ANGL)=1219.122 | | E(DIHE)=4163.222 E(IMPR)=318.367 E(VDW )=1147.413 E(ELEC)=-29733.211 | | E(HARM)=0.000 E(CDIH)=8.780 E(NCS )=0.000 E(NOE )=105.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17205.398 E(kin)=3768.201 temperature=175.774 | | Etotal =-20973.599 grad(E)=21.427 E(BOND)=1692.261 E(ANGL)=1265.351 | | E(DIHE)=4151.955 E(IMPR)=323.287 E(VDW )=1149.426 E(ELEC)=-29666.253 | | E(HARM)=0.000 E(CDIH)=9.880 E(NCS )=0.000 E(NOE )=100.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.526 E(kin)=28.651 temperature=1.336 | | Etotal =47.000 grad(E)=0.257 E(BOND)=28.715 E(ANGL)=26.401 | | E(DIHE)=5.298 E(IMPR)=10.140 E(VDW )=10.946 E(ELEC)=46.532 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=4.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17033.594 E(kin)=3800.449 temperature=177.278 | | Etotal =-20834.044 grad(E)=21.673 E(BOND)=1716.356 E(ANGL)=1292.955 | | E(DIHE)=4146.383 E(IMPR)=325.703 E(VDW )=1117.867 E(ELEC)=-29544.482 | | E(HARM)=0.000 E(CDIH)=9.883 E(NCS )=0.000 E(NOE )=101.291 | | 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 100 steps ----------------------- | E(kin)+E(total)=221.497 E(kin)=48.576 temperature=2.266 | | Etotal =189.124 grad(E)=0.408 E(BOND)=37.501 E(ANGL)=44.560 | | E(DIHE)=9.703 E(IMPR)=10.095 E(VDW )=43.347 E(ELEC)=164.123 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=6.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1022026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17263.293 E(kin)=3804.542 temperature=177.469 | | Etotal =-21067.835 grad(E)=20.804 E(BOND)=1659.805 E(ANGL)=1255.260 | | E(DIHE)=4143.000 E(IMPR)=328.577 E(VDW )=1160.182 E(ELEC)=-29724.291 | | E(HARM)=0.000 E(CDIH)=7.864 E(NCS )=0.000 E(NOE )=101.768 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17275.986 E(kin)=3749.203 temperature=174.887 | | Etotal =-21025.189 grad(E)=21.327 E(BOND)=1692.618 E(ANGL)=1268.154 | | E(DIHE)=4152.476 E(IMPR)=320.452 E(VDW )=1168.518 E(ELEC)=-29735.335 | | E(HARM)=0.000 E(CDIH)=9.681 E(NCS )=0.000 E(NOE )=98.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.802 E(kin)=21.045 temperature=0.982 | | Etotal =25.609 grad(E)=0.218 E(BOND)=25.633 E(ANGL)=26.149 | | E(DIHE)=5.844 E(IMPR)=7.367 E(VDW )=26.489 E(ELEC)=31.740 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=5.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17114.391 E(kin)=3783.367 temperature=176.481 | | Etotal =-20897.759 grad(E)=21.557 E(BOND)=1708.443 E(ANGL)=1284.688 | | E(DIHE)=4148.414 E(IMPR)=323.952 E(VDW )=1134.751 E(ELEC)=-29608.100 | | E(HARM)=0.000 E(CDIH)=9.816 E(NCS )=0.000 E(NOE )=100.277 | | 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 150 steps ----------------------- | E(kin)+E(total)=214.052 E(kin)=48.003 temperature=2.239 | | Etotal =179.397 grad(E)=0.391 E(BOND)=35.802 E(ANGL)=41.089 | | E(DIHE)=9.077 E(IMPR)=9.600 E(VDW )=45.350 E(ELEC)=162.443 | | E(HARM)=0.000 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=6.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1023691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17234.144 E(kin)=3725.590 temperature=173.786 | | Etotal =-20959.734 grad(E)=21.439 E(BOND)=1684.630 E(ANGL)=1278.114 | | E(DIHE)=4155.201 E(IMPR)=321.776 E(VDW )=1201.712 E(ELEC)=-29717.698 | | E(HARM)=0.000 E(CDIH)=9.416 E(NCS )=0.000 E(NOE )=107.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17276.281 E(kin)=3747.393 temperature=174.803 | | Etotal =-21023.673 grad(E)=21.328 E(BOND)=1692.541 E(ANGL)=1278.188 | | E(DIHE)=4147.185 E(IMPR)=319.104 E(VDW )=1191.727 E(ELEC)=-29759.546 | | E(HARM)=0.000 E(CDIH)=9.868 E(NCS )=0.000 E(NOE )=97.260 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.710 E(kin)=24.584 temperature=1.147 | | Etotal =31.598 grad(E)=0.201 E(BOND)=20.352 E(ANGL)=21.449 | | E(DIHE)=4.560 E(IMPR)=9.739 E(VDW )=15.038 E(ELEC)=22.425 | | E(HARM)=0.000 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=6.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17154.864 E(kin)=3774.374 temperature=176.061 | | Etotal =-20929.237 grad(E)=21.500 E(BOND)=1704.468 E(ANGL)=1283.063 | | E(DIHE)=4148.107 E(IMPR)=322.740 E(VDW )=1148.995 E(ELEC)=-29645.961 | | E(HARM)=0.000 E(CDIH)=9.829 E(NCS )=0.000 E(NOE )=99.523 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=198.304 E(kin)=46.065 temperature=2.149 | | Etotal =165.408 grad(E)=0.367 E(BOND)=33.351 E(ANGL)=37.272 | | E(DIHE)=8.202 E(IMPR)=9.861 E(VDW )=46.986 E(ELEC)=155.618 | | E(HARM)=0.000 E(CDIH)=1.904 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 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: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 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: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 170 atoms have been selected out of 7192 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 velocity [A/ps] : -0.00527 -0.02106 0.02085 ang. mom. [amu A/ps] : 69577.12177 -47758.09396 116297.99432 kin. ener. [Kcal/mol] : 0.38928 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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)=-17715.538 E(kin)=3195.262 temperature=149.048 | | Etotal =-20910.801 grad(E)=21.620 E(BOND)=1669.394 E(ANGL)=1329.224 | | E(DIHE)=4155.201 E(IMPR)=334.835 E(VDW )=1201.712 E(ELEC)=-29717.698 | | E(HARM)=0.000 E(CDIH)=9.416 E(NCS )=0.000 E(NOE )=107.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1024848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18349.247 E(kin)=3251.131 temperature=151.654 | | Etotal =-21600.378 grad(E)=19.963 E(BOND)=1564.295 E(ANGL)=1165.360 | | E(DIHE)=4125.934 E(IMPR)=289.579 E(VDW )=1087.764 E(ELEC)=-29941.145 | | E(HARM)=0.000 E(CDIH)=7.755 E(NCS )=0.000 E(NOE )=100.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18112.444 E(kin)=3293.497 temperature=153.630 | | Etotal =-21405.941 grad(E)=20.329 E(BOND)=1598.847 E(ANGL)=1192.259 | | E(DIHE)=4139.743 E(IMPR)=296.189 E(VDW )=1115.380 E(ELEC)=-29851.154 | | E(HARM)=0.000 E(CDIH)=9.178 E(NCS )=0.000 E(NOE )=93.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=201.160 E(kin)=44.641 temperature=2.082 | | Etotal =169.671 grad(E)=0.327 E(BOND)=36.792 E(ANGL)=40.876 | | E(DIHE)=9.228 E(IMPR)=11.750 E(VDW )=28.539 E(ELEC)=66.562 | | E(HARM)=0.000 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=3.792 | | 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 1025241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18453.093 E(kin)=3228.470 temperature=150.597 | | Etotal =-21681.563 grad(E)=19.865 E(BOND)=1602.266 E(ANGL)=1136.378 | | E(DIHE)=4148.755 E(IMPR)=277.124 E(VDW )=1246.032 E(ELEC)=-30208.012 | | E(HARM)=0.000 E(CDIH)=7.858 E(NCS )=0.000 E(NOE )=108.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18411.208 E(kin)=3227.995 temperature=150.575 | | Etotal =-21639.203 grad(E)=19.868 E(BOND)=1573.379 E(ANGL)=1140.564 | | E(DIHE)=4144.645 E(IMPR)=281.376 E(VDW )=1167.194 E(ELEC)=-30053.663 | | E(HARM)=0.000 E(CDIH)=9.656 E(NCS )=0.000 E(NOE )=97.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.652 E(kin)=21.160 temperature=0.987 | | Etotal =27.514 grad(E)=0.180 E(BOND)=23.553 E(ANGL)=17.212 | | E(DIHE)=7.176 E(IMPR)=9.004 E(VDW )=67.494 E(ELEC)=97.779 | | E(HARM)=0.000 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=5.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18261.826 E(kin)=3260.746 temperature=152.103 | | Etotal =-21522.572 grad(E)=20.098 E(BOND)=1586.113 E(ANGL)=1166.411 | | E(DIHE)=4142.194 E(IMPR)=288.783 E(VDW )=1141.287 E(ELEC)=-29952.408 | | E(HARM)=0.000 E(CDIH)=9.417 E(NCS )=0.000 E(NOE )=95.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=206.838 E(kin)=47.884 temperature=2.234 | | Etotal =168.450 grad(E)=0.350 E(BOND)=33.412 E(ANGL)=40.641 | | E(DIHE)=8.622 E(IMPR)=12.823 E(VDW )=57.932 E(ELEC)=131.332 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=5.404 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1026514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18452.548 E(kin)=3203.865 temperature=149.449 | | Etotal =-21656.413 grad(E)=19.828 E(BOND)=1600.397 E(ANGL)=1144.829 | | E(DIHE)=4150.896 E(IMPR)=269.126 E(VDW )=1267.102 E(ELEC)=-30202.140 | | E(HARM)=0.000 E(CDIH)=12.771 E(NCS )=0.000 E(NOE )=100.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18476.567 E(kin)=3214.753 temperature=149.957 | | Etotal =-21691.320 grad(E)=19.746 E(BOND)=1562.534 E(ANGL)=1130.661 | | E(DIHE)=4149.084 E(IMPR)=278.007 E(VDW )=1257.837 E(ELEC)=-30179.725 | | E(HARM)=0.000 E(CDIH)=8.805 E(NCS )=0.000 E(NOE )=101.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.554 E(kin)=19.980 temperature=0.932 | | Etotal =23.219 grad(E)=0.096 E(BOND)=28.614 E(ANGL)=18.317 | | E(DIHE)=3.832 E(IMPR)=7.897 E(VDW )=23.719 E(ELEC)=28.435 | | E(HARM)=0.000 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=8.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18333.406 E(kin)=3245.415 temperature=151.387 | | Etotal =-21578.821 grad(E)=19.981 E(BOND)=1578.253 E(ANGL)=1154.494 | | E(DIHE)=4144.491 E(IMPR)=285.191 E(VDW )=1180.137 E(ELEC)=-30028.181 | | E(HARM)=0.000 E(CDIH)=9.213 E(NCS )=0.000 E(NOE )=97.580 | | 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 150 steps ----------------------- | E(kin)+E(total)=197.053 E(kin)=46.171 temperature=2.154 | | Etotal =159.451 grad(E)=0.335 E(BOND)=33.774 E(ANGL)=38.691 | | E(DIHE)=8.062 E(IMPR)=12.498 E(VDW )=73.781 E(ELEC)=152.483 | | E(HARM)=0.000 E(CDIH)=1.701 E(NCS )=0.000 E(NOE )=7.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1028189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18493.600 E(kin)=3184.071 temperature=148.526 | | Etotal =-21677.671 grad(E)=19.682 E(BOND)=1596.572 E(ANGL)=1124.230 | | E(DIHE)=4141.718 E(IMPR)=289.979 E(VDW )=1367.869 E(ELEC)=-30303.439 | | E(HARM)=0.000 E(CDIH)=9.811 E(NCS )=0.000 E(NOE )=95.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18504.345 E(kin)=3219.606 temperature=150.183 | | Etotal =-21723.951 grad(E)=19.696 E(BOND)=1569.205 E(ANGL)=1128.911 | | E(DIHE)=4146.697 E(IMPR)=274.733 E(VDW )=1271.544 E(ELEC)=-30223.177 | | E(HARM)=0.000 E(CDIH)=10.309 E(NCS )=0.000 E(NOE )=97.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.538 E(kin)=28.548 temperature=1.332 | | Etotal =32.817 grad(E)=0.131 E(BOND)=28.359 E(ANGL)=15.414 | | E(DIHE)=4.335 E(IMPR)=9.087 E(VDW )=39.933 E(ELEC)=43.994 | | E(HARM)=0.000 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=3.552 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18376.141 E(kin)=3238.963 temperature=151.086 | | Etotal =-21615.104 grad(E)=19.910 E(BOND)=1575.991 E(ANGL)=1148.098 | | E(DIHE)=4145.042 E(IMPR)=282.577 E(VDW )=1202.989 E(ELEC)=-30076.930 | | E(HARM)=0.000 E(CDIH)=9.487 E(NCS )=0.000 E(NOE )=97.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.523 E(kin)=43.903 temperature=2.048 | | Etotal =152.600 grad(E)=0.322 E(BOND)=32.740 E(ANGL)=36.123 | | E(DIHE)=7.373 E(IMPR)=12.582 E(VDW )=77.769 E(ELEC)=158.277 | | E(HARM)=0.000 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=6.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 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: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 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: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 170 atoms have been selected out of 7192 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 velocity [A/ps] : -0.01202 -0.01479 -0.02066 ang. mom. [amu A/ps] : 99769.59721 95581.57210 -29581.46066 kin. ener. [Kcal/mol] : 0.33955 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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)=-18931.975 E(kin)=2691.695 temperature=125.558 | | Etotal =-21623.670 grad(E)=19.920 E(BOND)=1596.572 E(ANGL)=1169.165 | | E(DIHE)=4141.718 E(IMPR)=299.044 E(VDW )=1367.869 E(ELEC)=-30303.439 | | E(HARM)=0.000 E(CDIH)=9.811 E(NCS )=0.000 E(NOE )=95.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1030288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19596.697 E(kin)=2694.184 temperature=125.674 | | Etotal =-22290.881 grad(E)=18.266 E(BOND)=1471.384 E(ANGL)=1001.638 | | E(DIHE)=4135.154 E(IMPR)=251.983 E(VDW )=1328.434 E(ELEC)=-30589.954 | | E(HARM)=0.000 E(CDIH)=11.784 E(NCS )=0.000 E(NOE )=98.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19347.354 E(kin)=2760.310 temperature=128.759 | | Etotal =-22107.664 grad(E)=18.581 E(BOND)=1472.513 E(ANGL)=1040.823 | | E(DIHE)=4140.873 E(IMPR)=259.418 E(VDW )=1308.906 E(ELEC)=-30434.264 | | E(HARM)=0.000 E(CDIH)=9.404 E(NCS )=0.000 E(NOE )=94.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=206.712 E(kin)=42.686 temperature=1.991 | | Etotal =173.106 grad(E)=0.369 E(BOND)=36.265 E(ANGL)=28.533 | | E(DIHE)=7.040 E(IMPR)=13.592 E(VDW )=22.464 E(ELEC)=93.141 | | E(HARM)=0.000 E(CDIH)=0.739 E(NCS )=0.000 E(NOE )=1.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1031079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19682.993 E(kin)=2700.856 temperature=125.986 | | Etotal =-22383.849 grad(E)=17.982 E(BOND)=1454.279 E(ANGL)=968.936 | | E(DIHE)=4136.440 E(IMPR)=240.433 E(VDW )=1398.735 E(ELEC)=-30693.930 | | E(HARM)=0.000 E(CDIH)=8.719 E(NCS )=0.000 E(NOE )=102.539 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19638.677 E(kin)=2690.342 temperature=125.495 | | Etotal =-22329.019 grad(E)=18.080 E(BOND)=1435.833 E(ANGL)=991.886 | | E(DIHE)=4149.959 E(IMPR)=243.943 E(VDW )=1402.603 E(ELEC)=-30655.121 | | E(HARM)=0.000 E(CDIH)=7.491 E(NCS )=0.000 E(NOE )=94.387 | | 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)=27.387 E(kin)=17.233 temperature=0.804 | | Etotal =33.150 grad(E)=0.125 E(BOND)=29.434 E(ANGL)=11.144 | | E(DIHE)=7.158 E(IMPR)=7.744 E(VDW )=28.042 E(ELEC)=59.877 | | E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=8.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19493.015 E(kin)=2725.326 temperature=127.127 | | Etotal =-22218.341 grad(E)=18.330 E(BOND)=1454.173 E(ANGL)=1016.354 | | E(DIHE)=4145.416 E(IMPR)=251.680 E(VDW )=1355.755 E(ELEC)=-30544.693 | | E(HARM)=0.000 E(CDIH)=8.447 E(NCS )=0.000 E(NOE )=94.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=207.261 E(kin)=47.785 temperature=2.229 | | Etotal =166.679 grad(E)=0.372 E(BOND)=37.777 E(ANGL)=32.679 | | E(DIHE)=8.428 E(IMPR)=13.499 E(VDW )=53.294 E(ELEC)=135.369 | | E(HARM)=0.000 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=6.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1032067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19637.189 E(kin)=2708.673 temperature=126.350 | | Etotal =-22345.862 grad(E)=18.025 E(BOND)=1425.492 E(ANGL)=986.867 | | E(DIHE)=4119.791 E(IMPR)=275.066 E(VDW )=1313.728 E(ELEC)=-30567.385 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=96.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19685.738 E(kin)=2674.131 temperature=124.739 | | Etotal =-22359.869 grad(E)=18.005 E(BOND)=1430.125 E(ANGL)=987.253 | | E(DIHE)=4129.353 E(IMPR)=255.120 E(VDW )=1349.310 E(ELEC)=-30613.544 | | E(HARM)=0.000 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=95.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.293 E(kin)=17.818 temperature=0.831 | | Etotal =31.926 grad(E)=0.092 E(BOND)=23.138 E(ANGL)=15.268 | | E(DIHE)=8.893 E(IMPR)=8.802 E(VDW )=25.823 E(ELEC)=48.789 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=5.266 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19557.256 E(kin)=2708.261 temperature=126.331 | | Etotal =-22265.517 grad(E)=18.222 E(BOND)=1446.157 E(ANGL)=1006.654 | | E(DIHE)=4140.062 E(IMPR)=252.827 E(VDW )=1353.607 E(ELEC)=-30567.643 | | E(HARM)=0.000 E(CDIH)=7.976 E(NCS )=0.000 E(NOE )=94.844 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=192.543 E(kin)=47.016 temperature=2.193 | | Etotal =152.683 grad(E)=0.345 E(BOND)=35.474 E(ANGL)=31.270 | | E(DIHE)=11.448 E(IMPR)=12.245 E(VDW )=46.098 E(ELEC)=118.589 | | E(HARM)=0.000 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=5.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1034016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19631.840 E(kin)=2703.020 temperature=126.087 | | Etotal =-22334.860 grad(E)=17.912 E(BOND)=1461.914 E(ANGL)=1013.518 | | E(DIHE)=4127.930 E(IMPR)=249.720 E(VDW )=1323.443 E(ELEC)=-30618.638 | | E(HARM)=0.000 E(CDIH)=9.382 E(NCS )=0.000 E(NOE )=97.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19647.044 E(kin)=2678.961 temperature=124.964 | | Etotal =-22326.005 grad(E)=18.041 E(BOND)=1434.499 E(ANGL)=1011.428 | | E(DIHE)=4131.189 E(IMPR)=253.028 E(VDW )=1292.839 E(ELEC)=-30548.669 | | E(HARM)=0.000 E(CDIH)=8.205 E(NCS )=0.000 E(NOE )=91.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.793 E(kin)=17.198 temperature=0.802 | | Etotal =18.120 grad(E)=0.145 E(BOND)=24.865 E(ANGL)=15.626 | | E(DIHE)=4.244 E(IMPR)=6.393 E(VDW )=12.860 E(ELEC)=22.727 | | E(HARM)=0.000 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=3.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19579.703 E(kin)=2700.936 temperature=125.989 | | Etotal =-22280.639 grad(E)=18.177 E(BOND)=1443.242 E(ANGL)=1007.847 | | E(DIHE)=4137.844 E(IMPR)=252.877 E(VDW )=1338.415 E(ELEC)=-30562.899 | | E(HARM)=0.000 E(CDIH)=8.033 E(NCS )=0.000 E(NOE )=94.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.253 E(kin)=43.506 temperature=2.029 | | Etotal =135.101 grad(E)=0.317 E(BOND)=33.524 E(ANGL)=28.261 | | E(DIHE)=10.842 E(IMPR)=11.076 E(VDW )=48.244 E(ELEC)=103.654 | | E(HARM)=0.000 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=5.512 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 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: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 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: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 170 atoms have been selected out of 7192 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 velocity [A/ps] : -0.01914 -0.00545 0.00520 ang. mom. [amu A/ps] : 173678.15957 99680.93929 -47753.31643 kin. ener. [Kcal/mol] : 0.18173 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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)=-20131.219 E(kin)=2164.486 temperature=100.966 | | Etotal =-22295.705 grad(E)=18.065 E(BOND)=1461.914 E(ANGL)=1052.672 | | E(DIHE)=4127.930 E(IMPR)=249.720 E(VDW )=1323.443 E(ELEC)=-30618.638 | | E(HARM)=0.000 E(CDIH)=9.382 E(NCS )=0.000 E(NOE )=97.871 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1035850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20748.846 E(kin)=2165.498 temperature=101.013 | | Etotal =-22914.344 grad(E)=16.290 E(BOND)=1321.145 E(ANGL)=890.277 | | E(DIHE)=4139.275 E(IMPR)=228.720 E(VDW )=1354.134 E(ELEC)=-30951.439 | | E(HARM)=0.000 E(CDIH)=7.807 E(NCS )=0.000 E(NOE )=95.738 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20518.317 E(kin)=2218.578 temperature=103.489 | | Etotal =-22736.895 grad(E)=16.718 E(BOND)=1329.211 E(ANGL)=925.461 | | E(DIHE)=4140.280 E(IMPR)=225.422 E(VDW )=1323.441 E(ELEC)=-30778.606 | | E(HARM)=0.000 E(CDIH)=7.811 E(NCS )=0.000 E(NOE )=90.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=192.310 E(kin)=40.181 temperature=1.874 | | Etotal =160.920 grad(E)=0.364 E(BOND)=31.394 E(ANGL)=41.653 | | E(DIHE)=5.759 E(IMPR)=6.270 E(VDW )=10.410 E(ELEC)=99.289 | | E(HARM)=0.000 E(CDIH)=0.961 E(NCS )=0.000 E(NOE )=3.735 | | 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 1036405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1037414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20838.751 E(kin)=2146.394 temperature=100.122 | | Etotal =-22985.144 grad(E)=16.059 E(BOND)=1324.991 E(ANGL)=859.727 | | E(DIHE)=4138.855 E(IMPR)=217.436 E(VDW )=1532.172 E(ELEC)=-31162.596 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=100.383 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20792.778 E(kin)=2153.991 temperature=100.476 | | Etotal =-22946.769 grad(E)=16.233 E(BOND)=1303.285 E(ANGL)=872.098 | | E(DIHE)=4138.025 E(IMPR)=215.932 E(VDW )=1449.306 E(ELEC)=-31026.314 | | E(HARM)=0.000 E(CDIH)=7.390 E(NCS )=0.000 E(NOE )=93.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.892 E(kin)=13.761 temperature=0.642 | | Etotal =27.594 grad(E)=0.131 E(BOND)=23.246 E(ANGL)=14.881 | | E(DIHE)=2.998 E(IMPR)=5.201 E(VDW )=51.881 E(ELEC)=70.238 | | E(HARM)=0.000 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=5.671 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20655.548 E(kin)=2186.285 temperature=101.983 | | Etotal =-22841.832 grad(E)=16.476 E(BOND)=1316.248 E(ANGL)=898.780 | | E(DIHE)=4139.153 E(IMPR)=220.677 E(VDW )=1386.373 E(ELEC)=-30902.460 | | E(HARM)=0.000 E(CDIH)=7.601 E(NCS )=0.000 E(NOE )=91.796 | | 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 100 steps ----------------------- | E(kin)+E(total)=193.931 E(kin)=44.100 temperature=2.057 | | Etotal =156.013 grad(E)=0.365 E(BOND)=30.513 E(ANGL)=41.111 | | E(DIHE)=4.727 E(IMPR)=7.463 E(VDW )=73.216 E(ELEC)=150.783 | | E(HARM)=0.000 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=5.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1038567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1039393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20856.407 E(kin)=2179.841 temperature=101.682 | | Etotal =-23036.249 grad(E)=16.034 E(BOND)=1290.592 E(ANGL)=858.411 | | E(DIHE)=4138.593 E(IMPR)=205.620 E(VDW )=1476.447 E(ELEC)=-31098.114 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=86.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20858.909 E(kin)=2147.062 temperature=100.153 | | Etotal =-23005.972 grad(E)=16.094 E(BOND)=1296.973 E(ANGL)=859.733 | | E(DIHE)=4140.200 E(IMPR)=212.747 E(VDW )=1530.971 E(ELEC)=-31146.469 | | E(HARM)=0.000 E(CDIH)=6.520 E(NCS )=0.000 E(NOE )=93.354 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.886 E(kin)=13.248 temperature=0.618 | | Etotal =13.549 grad(E)=0.102 E(BOND)=21.175 E(ANGL)=11.251 | | E(DIHE)=4.328 E(IMPR)=4.428 E(VDW )=19.693 E(ELEC)=32.053 | | E(HARM)=0.000 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=5.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20723.335 E(kin)=2173.211 temperature=101.373 | | Etotal =-22896.545 grad(E)=16.349 E(BOND)=1309.823 E(ANGL)=885.764 | | E(DIHE)=4139.502 E(IMPR)=218.034 E(VDW )=1434.572 E(ELEC)=-30983.796 | | E(HARM)=0.000 E(CDIH)=7.241 E(NCS )=0.000 E(NOE )=92.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.191 E(kin)=41.194 temperature=1.922 | | Etotal =149.248 grad(E)=0.353 E(BOND)=29.201 E(ANGL)=38.830 | | E(DIHE)=4.624 E(IMPR)=7.592 E(VDW )=91.374 E(ELEC)=169.501 | | E(HARM)=0.000 E(CDIH)=1.307 E(NCS )=0.000 E(NOE )=5.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1039837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20815.076 E(kin)=2139.267 temperature=99.789 | | Etotal =-22954.343 grad(E)=16.226 E(BOND)=1310.734 E(ANGL)=865.682 | | E(DIHE)=4139.132 E(IMPR)=227.396 E(VDW )=1493.104 E(ELEC)=-31084.496 | | E(HARM)=0.000 E(CDIH)=6.766 E(NCS )=0.000 E(NOE )=87.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20852.366 E(kin)=2137.791 temperature=99.721 | | Etotal =-22990.157 grad(E)=16.112 E(BOND)=1299.852 E(ANGL)=867.157 | | E(DIHE)=4136.814 E(IMPR)=217.453 E(VDW )=1465.470 E(ELEC)=-31078.316 | | E(HARM)=0.000 E(CDIH)=6.965 E(NCS )=0.000 E(NOE )=94.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.369 E(kin)=12.625 temperature=0.589 | | Etotal =23.558 grad(E)=0.106 E(BOND)=21.090 E(ANGL)=15.188 | | E(DIHE)=5.142 E(IMPR)=8.331 E(VDW )=10.467 E(ELEC)=24.337 | | E(HARM)=0.000 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=5.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20755.593 E(kin)=2164.356 temperature=100.960 | | Etotal =-22919.948 grad(E)=16.289 E(BOND)=1307.331 E(ANGL)=881.112 | | E(DIHE)=4138.830 E(IMPR)=217.889 E(VDW )=1442.297 E(ELEC)=-31007.426 | | E(HARM)=0.000 E(CDIH)=7.172 E(NCS )=0.000 E(NOE )=92.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.031 E(kin)=39.342 temperature=1.835 | | Etotal =135.971 grad(E)=0.327 E(BOND)=27.737 E(ANGL)=35.403 | | E(DIHE)=4.899 E(IMPR)=7.788 E(VDW )=80.426 E(ELEC)=152.877 | | E(HARM)=0.000 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=5.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 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: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 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: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 170 atoms have been selected out of 7192 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 velocity [A/ps] : -0.00559 -0.00116 0.00662 ang. mom. [amu A/ps] : -34065.76818 -31175.84514 -62032.87239 kin. ener. [Kcal/mol] : 0.03281 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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)=-21348.446 E(kin)=1605.897 temperature=74.910 | | Etotal =-22954.343 grad(E)=16.226 E(BOND)=1310.734 E(ANGL)=865.682 | | E(DIHE)=4139.132 E(IMPR)=227.396 E(VDW )=1493.104 E(ELEC)=-31084.496 | | E(HARM)=0.000 E(CDIH)=6.766 E(NCS )=0.000 E(NOE )=87.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1040827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21933.169 E(kin)=1627.810 temperature=75.932 | | Etotal =-23560.979 grad(E)=14.373 E(BOND)=1181.679 E(ANGL)=759.414 | | E(DIHE)=4115.708 E(IMPR)=185.119 E(VDW )=1541.480 E(ELEC)=-31436.861 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=86.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21711.863 E(kin)=1679.233 temperature=78.330 | | Etotal =-23391.096 grad(E)=14.649 E(BOND)=1196.853 E(ANGL)=777.191 | | E(DIHE)=4130.539 E(IMPR)=194.462 E(VDW )=1471.191 E(ELEC)=-31256.287 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=88.399 | | 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 50 steps ----------------------- | E(kin)+E(total)=180.671 E(kin)=37.487 temperature=1.749 | | Etotal =152.156 grad(E)=0.435 E(BOND)=30.271 E(ANGL)=30.424 | | E(DIHE)=6.062 E(IMPR)=11.971 E(VDW )=27.589 E(ELEC)=103.343 | | E(HARM)=0.000 E(CDIH)=1.233 E(NCS )=0.000 E(NOE )=2.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1040863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22044.226 E(kin)=1581.647 temperature=73.778 | | Etotal =-23625.874 grad(E)=14.049 E(BOND)=1201.051 E(ANGL)=761.810 | | E(DIHE)=4116.943 E(IMPR)=193.077 E(VDW )=1547.926 E(ELEC)=-31541.396 | | E(HARM)=0.000 E(CDIH)=6.640 E(NCS )=0.000 E(NOE )=88.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21998.490 E(kin)=1619.993 temperature=75.567 | | Etotal =-23618.483 grad(E)=14.047 E(BOND)=1163.531 E(ANGL)=745.455 | | E(DIHE)=4119.322 E(IMPR)=182.043 E(VDW )=1572.300 E(ELEC)=-31495.503 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=88.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.868 E(kin)=16.268 temperature=0.759 | | Etotal =34.539 grad(E)=0.165 E(BOND)=20.709 E(ANGL)=11.245 | | E(DIHE)=2.040 E(IMPR)=4.236 E(VDW )=14.940 E(ELEC)=35.463 | | E(HARM)=0.000 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=2.908 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21855.177 E(kin)=1649.613 temperature=76.949 | | Etotal =-23504.790 grad(E)=14.348 E(BOND)=1180.192 E(ANGL)=761.323 | | E(DIHE)=4124.931 E(IMPR)=188.252 E(VDW )=1521.745 E(ELEC)=-31375.895 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=88.433 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=193.566 E(kin)=41.380 temperature=1.930 | | Etotal =158.425 grad(E)=0.446 E(BOND)=30.825 E(ANGL)=27.889 | | E(DIHE)=7.205 E(IMPR)=10.917 E(VDW )=55.208 E(ELEC)=142.390 | | E(HARM)=0.000 E(CDIH)=1.197 E(NCS )=0.000 E(NOE )=2.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1041487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22010.462 E(kin)=1622.705 temperature=75.694 | | Etotal =-23633.168 grad(E)=13.778 E(BOND)=1185.252 E(ANGL)=748.956 | | E(DIHE)=4123.372 E(IMPR)=184.098 E(VDW )=1491.436 E(ELEC)=-31461.219 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=90.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22023.853 E(kin)=1604.390 temperature=74.839 | | Etotal =-23628.242 grad(E)=13.980 E(BOND)=1161.127 E(ANGL)=744.638 | | E(DIHE)=4124.796 E(IMPR)=186.404 E(VDW )=1513.120 E(ELEC)=-31456.555 | | E(HARM)=0.000 E(CDIH)=6.262 E(NCS )=0.000 E(NOE )=91.964 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.536 E(kin)=11.293 temperature=0.527 | | Etotal =11.849 grad(E)=0.097 E(BOND)=22.489 E(ANGL)=11.858 | | E(DIHE)=2.660 E(IMPR)=3.493 E(VDW )=22.783 E(ELEC)=33.464 | | E(HARM)=0.000 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=1.703 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21911.402 E(kin)=1634.539 temperature=76.246 | | Etotal =-23545.940 grad(E)=14.225 E(BOND)=1173.837 E(ANGL)=755.762 | | E(DIHE)=4124.886 E(IMPR)=187.636 E(VDW )=1518.870 E(ELEC)=-31402.782 | | E(HARM)=0.000 E(CDIH)=6.240 E(NCS )=0.000 E(NOE )=89.610 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.961 E(kin)=40.479 temperature=1.888 | | Etotal =142.007 grad(E)=0.407 E(BOND)=29.712 E(ANGL)=25.046 | | E(DIHE)=6.080 E(IMPR)=9.181 E(VDW )=47.133 E(ELEC)=123.837 | | E(HARM)=0.000 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=2.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1041794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21945.250 E(kin)=1597.437 temperature=74.515 | | Etotal =-23542.687 grad(E)=14.249 E(BOND)=1203.146 E(ANGL)=778.625 | | E(DIHE)=4114.271 E(IMPR)=193.077 E(VDW )=1523.421 E(ELEC)=-31452.397 | | E(HARM)=0.000 E(CDIH)=10.743 E(NCS )=0.000 E(NOE )=86.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21989.652 E(kin)=1599.584 temperature=74.615 | | Etotal =-23589.237 grad(E)=14.048 E(BOND)=1159.189 E(ANGL)=758.612 | | E(DIHE)=4122.453 E(IMPR)=187.299 E(VDW )=1501.241 E(ELEC)=-31410.598 | | E(HARM)=0.000 E(CDIH)=6.166 E(NCS )=0.000 E(NOE )=86.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.220 E(kin)=9.901 temperature=0.462 | | Etotal =23.028 grad(E)=0.089 E(BOND)=23.036 E(ANGL)=15.327 | | E(DIHE)=3.597 E(IMPR)=5.287 E(VDW )=9.508 E(ELEC)=25.109 | | E(HARM)=0.000 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=4.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21930.964 E(kin)=1625.800 temperature=75.838 | | Etotal =-23556.764 grad(E)=14.181 E(BOND)=1170.175 E(ANGL)=756.474 | | E(DIHE)=4124.278 E(IMPR)=187.552 E(VDW )=1514.463 E(ELEC)=-31404.736 | | E(HARM)=0.000 E(CDIH)=6.221 E(NCS )=0.000 E(NOE )=88.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.163 E(kin)=38.503 temperature=1.796 | | Etotal =124.934 grad(E)=0.364 E(BOND)=28.896 E(ANGL)=23.037 | | E(DIHE)=5.663 E(IMPR)=8.380 E(VDW )=41.797 E(ELEC)=108.031 | | E(HARM)=0.000 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=3.624 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 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: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 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: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 170 atoms have been selected out of 7192 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 velocity [A/ps] : -0.00952 -0.00093 0.00881 ang. mom. [amu A/ps] : 10639.71268 111255.79704 -54716.82382 kin. ener. [Kcal/mol] : 0.07268 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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)=-22465.679 E(kin)=1077.008 temperature=50.239 | | Etotal =-23542.687 grad(E)=14.249 E(BOND)=1203.146 E(ANGL)=778.625 | | E(DIHE)=4114.271 E(IMPR)=193.077 E(VDW )=1523.421 E(ELEC)=-31452.397 | | E(HARM)=0.000 E(CDIH)=10.743 E(NCS )=0.000 E(NOE )=86.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1042957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23104.396 E(kin)=1097.541 temperature=51.197 | | Etotal =-24201.937 grad(E)=11.391 E(BOND)=1044.009 E(ANGL)=627.015 | | E(DIHE)=4118.401 E(IMPR)=151.979 E(VDW )=1512.875 E(ELEC)=-31747.720 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=86.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22872.775 E(kin)=1149.451 temperature=53.618 | | Etotal =-24022.226 grad(E)=12.050 E(BOND)=1055.128 E(ANGL)=658.376 | | E(DIHE)=4117.264 E(IMPR)=165.531 E(VDW )=1476.246 E(ELEC)=-31584.349 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=84.480 | | 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)=193.888 E(kin)=44.088 temperature=2.057 | | Etotal =158.287 grad(E)=0.582 E(BOND)=31.400 E(ANGL)=33.811 | | E(DIHE)=2.174 E(IMPR)=8.253 E(VDW )=21.836 E(ELEC)=97.895 | | E(HARM)=0.000 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=2.048 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1043628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23171.177 E(kin)=1082.817 temperature=50.510 | | Etotal =-24253.994 grad(E)=11.136 E(BOND)=1058.066 E(ANGL)=609.827 | | E(DIHE)=4119.192 E(IMPR)=149.947 E(VDW )=1659.892 E(ELEC)=-31946.685 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=91.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23142.592 E(kin)=1079.437 temperature=50.352 | | Etotal =-24222.030 grad(E)=11.395 E(BOND)=1029.721 E(ANGL)=618.136 | | E(DIHE)=4121.111 E(IMPR)=152.426 E(VDW )=1601.901 E(ELEC)=-31839.213 | | E(HARM)=0.000 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=88.202 | | 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)=19.348 E(kin)=11.876 temperature=0.554 | | Etotal =21.692 grad(E)=0.208 E(BOND)=18.255 E(ANGL)=11.441 | | E(DIHE)=3.281 E(IMPR)=3.796 E(VDW )=41.400 E(ELEC)=57.710 | | E(HARM)=0.000 E(CDIH)=0.942 E(NCS )=0.000 E(NOE )=3.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23007.684 E(kin)=1114.444 temperature=51.985 | | Etotal =-24122.128 grad(E)=11.722 E(BOND)=1042.425 E(ANGL)=638.256 | | E(DIHE)=4119.188 E(IMPR)=158.979 E(VDW )=1539.074 E(ELEC)=-31711.781 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=86.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.831 E(kin)=47.622 temperature=2.221 | | Etotal =150.808 grad(E)=0.546 E(BOND)=28.653 E(ANGL)=32.278 | | E(DIHE)=3.383 E(IMPR)=9.176 E(VDW )=71.012 E(ELEC)=150.652 | | E(HARM)=0.000 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=3.207 | | 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 1044708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23168.386 E(kin)=1082.338 temperature=50.487 | | Etotal =-24250.724 grad(E)=11.277 E(BOND)=1037.864 E(ANGL)=621.257 | | E(DIHE)=4111.642 E(IMPR)=145.598 E(VDW )=1617.108 E(ELEC)=-31875.671 | | E(HARM)=0.000 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=86.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23175.420 E(kin)=1071.846 temperature=49.998 | | Etotal =-24247.265 grad(E)=11.312 E(BOND)=1030.961 E(ANGL)=610.772 | | E(DIHE)=4117.106 E(IMPR)=151.283 E(VDW )=1672.011 E(ELEC)=-31921.032 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=86.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.269 E(kin)=12.222 temperature=0.570 | | Etotal =13.660 grad(E)=0.193 E(BOND)=18.585 E(ANGL)=9.865 | | E(DIHE)=3.073 E(IMPR)=2.948 E(VDW )=19.446 E(ELEC)=25.561 | | E(HARM)=0.000 E(CDIH)=1.115 E(NCS )=0.000 E(NOE )=2.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23063.596 E(kin)=1100.245 temperature=51.323 | | Etotal =-24163.840 grad(E)=11.586 E(BOND)=1038.604 E(ANGL)=629.095 | | E(DIHE)=4118.494 E(IMPR)=156.413 E(VDW )=1583.386 E(ELEC)=-31781.531 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=86.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.223 E(kin)=44.328 temperature=2.068 | | Etotal =136.763 grad(E)=0.499 E(BOND)=26.299 E(ANGL)=29.915 | | E(DIHE)=3.426 E(IMPR)=8.496 E(VDW )=86.110 E(ELEC)=158.362 | | E(HARM)=0.000 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=2.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1046052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23106.740 E(kin)=1048.770 temperature=48.921 | | Etotal =-24155.509 grad(E)=11.729 E(BOND)=1051.020 E(ANGL)=640.627 | | E(DIHE)=4122.400 E(IMPR)=157.153 E(VDW )=1580.703 E(ELEC)=-31796.976 | | E(HARM)=0.000 E(CDIH)=6.407 E(NCS )=0.000 E(NOE )=83.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23141.525 E(kin)=1063.747 temperature=49.620 | | Etotal =-24205.272 grad(E)=11.400 E(BOND)=1031.034 E(ANGL)=618.988 | | E(DIHE)=4123.119 E(IMPR)=153.316 E(VDW )=1584.142 E(ELEC)=-31807.248 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=85.684 | | 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)=17.711 E(kin)=9.192 temperature=0.429 | | Etotal =21.421 grad(E)=0.158 E(BOND)=18.295 E(ANGL)=9.314 | | E(DIHE)=3.276 E(IMPR)=3.884 E(VDW )=12.175 E(ELEC)=26.543 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=2.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23083.078 E(kin)=1091.120 temperature=50.897 | | Etotal =-24174.198 grad(E)=11.539 E(BOND)=1036.711 E(ANGL)=626.568 | | E(DIHE)=4119.650 E(IMPR)=155.639 E(VDW )=1583.575 E(ELEC)=-31787.960 | | E(HARM)=0.000 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=86.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.551 E(kin)=41.768 temperature=1.948 | | Etotal =120.269 grad(E)=0.446 E(BOND)=24.762 E(ANGL)=26.683 | | E(DIHE)=3.937 E(IMPR)=7.727 E(VDW )=74.822 E(ELEC)=138.236 | | E(HARM)=0.000 E(CDIH)=1.172 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 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: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 SELRPN: 1477 atoms have been selected out of 7192 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 SELRPN: 7192 atoms have been selected out of 7192 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: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 SELRPN: 8 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 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: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 SELRPN: 26 atoms have been selected out of 7192 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: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 SELRPN: 2 atoms have been selected out of 7192 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 170 atoms have been selected out of 7192 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 SELRPN: 188 atoms have been selected out of 7192 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7192 atoms have been selected out of 7192 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= 21576 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 velocity [A/ps] : -0.00261 -0.00452 0.01121 ang. mom. [amu A/ps] : -13694.50770 29351.75266 52876.82365 kin. ener. [Kcal/mol] : 0.06577 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.97950 3.60925 -13.00802 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)=-23624.014 E(kin)=531.495 temperature=24.792 | | Etotal =-24155.509 grad(E)=11.729 E(BOND)=1051.020 E(ANGL)=640.627 | | E(DIHE)=4122.400 E(IMPR)=157.153 E(VDW )=1580.703 E(ELEC)=-31796.976 | | E(HARM)=0.000 E(CDIH)=6.407 E(NCS )=0.000 E(NOE )=83.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24229.278 E(kin)=558.745 temperature=26.064 | | Etotal =-24788.024 grad(E)=8.139 E(BOND)=910.900 E(ANGL)=499.998 | | E(DIHE)=4111.507 E(IMPR)=119.160 E(VDW )=1599.873 E(ELEC)=-32115.630 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=82.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24010.817 E(kin)=609.720 temperature=28.441 | | Etotal =-24620.537 grad(E)=8.822 E(BOND)=919.394 E(ANGL)=523.227 | | E(DIHE)=4119.227 E(IMPR)=126.675 E(VDW )=1543.646 E(ELEC)=-31938.919 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=81.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.566 E(kin)=41.640 temperature=1.942 | | Etotal =149.490 grad(E)=0.737 E(BOND)=35.029 E(ANGL)=28.959 | | E(DIHE)=4.033 E(IMPR)=8.801 E(VDW )=21.716 E(ELEC)=96.554 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=2.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1047486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24306.557 E(kin)=540.111 temperature=25.194 | | Etotal =-24846.668 grad(E)=7.685 E(BOND)=929.494 E(ANGL)=482.483 | | E(DIHE)=4106.946 E(IMPR)=121.311 E(VDW )=1750.944 E(ELEC)=-32326.018 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=84.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24276.898 E(kin)=544.677 temperature=25.407 | | Etotal =-24821.574 grad(E)=7.908 E(BOND)=896.079 E(ANGL)=485.987 | | E(DIHE)=4112.008 E(IMPR)=120.346 E(VDW )=1699.765 E(ELEC)=-32222.423 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=82.612 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.743 E(kin)=10.055 temperature=0.469 | | Etotal =20.063 grad(E)=0.238 E(BOND)=23.263 E(ANGL)=8.830 | | E(DIHE)=2.589 E(IMPR)=2.125 E(VDW )=44.987 E(ELEC)=60.048 | | E(HARM)=0.000 E(CDIH)=0.549 E(NCS )=0.000 E(NOE )=1.055 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24143.857 E(kin)=577.198 temperature=26.924 | | Etotal =-24721.056 grad(E)=8.365 E(BOND)=907.736 E(ANGL)=504.607 | | E(DIHE)=4115.617 E(IMPR)=123.510 E(VDW )=1621.706 E(ELEC)=-32080.671 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=82.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.448 E(kin)=44.442 temperature=2.073 | | Etotal =146.557 grad(E)=0.713 E(BOND)=31.937 E(ANGL)=28.373 | | E(DIHE)=4.951 E(IMPR)=7.141 E(VDW )=85.680 E(ELEC)=162.966 | | E(HARM)=0.000 E(CDIH)=0.646 E(NCS )=0.000 E(NOE )=1.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1048150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24298.094 E(kin)=543.316 temperature=25.344 | | Etotal =-24841.410 grad(E)=7.722 E(BOND)=916.878 E(ANGL)=481.120 | | E(DIHE)=4109.505 E(IMPR)=116.249 E(VDW )=1683.192 E(ELEC)=-32235.285 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=83.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24300.682 E(kin)=535.098 temperature=24.960 | | Etotal =-24835.780 grad(E)=7.827 E(BOND)=895.023 E(ANGL)=489.235 | | E(DIHE)=4108.873 E(IMPR)=119.903 E(VDW )=1724.201 E(ELEC)=-32261.701 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=84.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.330 E(kin)=6.004 temperature=0.280 | | Etotal =7.041 grad(E)=0.129 E(BOND)=21.451 E(ANGL)=6.574 | | E(DIHE)=1.448 E(IMPR)=2.526 E(VDW )=22.119 E(ELEC)=36.588 | | E(HARM)=0.000 E(CDIH)=0.337 E(NCS )=0.000 E(NOE )=1.418 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-24196.132 E(kin)=563.165 temperature=26.270 | | Etotal =-24759.297 grad(E)=8.186 E(BOND)=903.499 E(ANGL)=499.483 | | E(DIHE)=4113.369 E(IMPR)=122.308 E(VDW )=1655.871 E(ELEC)=-32141.014 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=82.819 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.254 E(kin)=41.505 temperature=1.936 | | Etotal =131.380 grad(E)=0.639 E(BOND)=29.484 E(ANGL)=24.568 | | E(DIHE)=5.211 E(IMPR)=6.246 E(VDW )=85.974 E(ELEC)=159.481 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=1.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1048942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24241.970 E(kin)=522.068 temperature=24.353 | | Etotal =-24764.038 grad(E)=8.195 E(BOND)=931.761 E(ANGL)=513.643 | | E(DIHE)=4104.904 E(IMPR)=123.225 E(VDW )=1646.168 E(ELEC)=-32168.053 | | E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=78.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24277.839 E(kin)=528.703 temperature=24.662 | | Etotal =-24806.542 grad(E)=7.912 E(BOND)=895.782 E(ANGL)=498.244 | | E(DIHE)=4105.690 E(IMPR)=122.881 E(VDW )=1657.039 E(ELEC)=-32172.023 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=81.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.281 E(kin)=5.508 temperature=0.257 | | Etotal =20.830 grad(E)=0.122 E(BOND)=21.099 E(ANGL)=8.423 | | E(DIHE)=1.717 E(IMPR)=2.781 E(VDW )=10.989 E(ELEC)=30.551 | | E(HARM)=0.000 E(CDIH)=0.530 E(NCS )=0.000 E(NOE )=1.420 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-24216.559 E(kin)=554.549 temperature=25.868 | | Etotal =-24771.109 grad(E)=8.117 E(BOND)=901.569 E(ANGL)=499.173 | | E(DIHE)=4111.449 E(IMPR)=122.451 E(VDW )=1656.163 E(ELEC)=-32148.767 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=82.525 | | E(COUP)=0.000 E(CARB)=0.000 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)=151.035 E(kin)=39.016 temperature=1.820 | | Etotal =116.071 grad(E)=0.570 E(BOND)=27.828 E(ANGL)=21.696 | | E(DIHE)=5.671 E(IMPR)=5.591 E(VDW )=74.660 E(ELEC)=139.604 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=1.911 | | E(COUP)=0.000 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] : 29.97950 3.60925 -13.00802 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= 21576 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24764.038 grad(E)=8.195 E(BOND)=931.761 E(ANGL)=513.643 | | E(DIHE)=4104.904 E(IMPR)=123.225 E(VDW )=1646.168 E(ELEC)=-32168.053 | | E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=78.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-24772.132 grad(E)=7.994 E(BOND)=927.895 E(ANGL)=510.460 | | E(DIHE)=4104.878 E(IMPR)=122.369 E(VDW )=1646.061 E(ELEC)=-32168.073 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=78.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-24835.928 grad(E)=6.298 E(BOND)=896.625 E(ANGL)=485.621 | | E(DIHE)=4104.673 E(IMPR)=116.244 E(VDW )=1645.166 E(ELEC)=-32168.258 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=78.923 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-24930.963 grad(E)=4.878 E(BOND)=837.621 E(ANGL)=452.439 | | E(DIHE)=4104.391 E(IMPR)=116.792 E(VDW )=1642.928 E(ELEC)=-32168.889 | | E(HARM)=0.000 E(CDIH)=4.817 E(NCS )=0.000 E(NOE )=78.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-24953.915 grad(E)=7.368 E(BOND)=804.434 E(ANGL)=443.085 | | E(DIHE)=4103.821 E(IMPR)=134.741 E(VDW )=1640.993 E(ELEC)=-32164.320 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=78.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-24967.660 grad(E)=4.181 E(BOND)=813.633 E(ANGL)=445.375 | | E(DIHE)=4103.989 E(IMPR)=110.286 E(VDW )=1641.641 E(ELEC)=-32166.054 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=78.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-25005.894 grad(E)=2.560 E(BOND)=791.830 E(ANGL)=433.322 | | E(DIHE)=4103.736 E(IMPR)=103.845 E(VDW )=1639.732 E(ELEC)=-32161.445 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=78.522 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-25014.025 grad(E)=3.214 E(BOND)=784.546 E(ANGL)=428.411 | | E(DIHE)=4103.636 E(IMPR)=106.066 E(VDW )=1638.549 E(ELEC)=-32158.136 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=78.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-25020.885 grad(E)=5.163 E(BOND)=774.135 E(ANGL)=422.228 | | E(DIHE)=4103.319 E(IMPR)=115.154 E(VDW )=1635.465 E(ELEC)=-32153.770 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=78.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-25029.683 grad(E)=2.611 E(BOND)=777.147 E(ANGL)=423.904 | | E(DIHE)=4103.410 E(IMPR)=102.068 E(VDW )=1636.722 E(ELEC)=-32155.637 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=78.212 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-25045.627 grad(E)=1.971 E(BOND)=769.722 E(ANGL)=420.196 | | E(DIHE)=4103.212 E(IMPR)=99.493 E(VDW )=1634.682 E(ELEC)=-32155.538 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=78.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-25052.275 grad(E)=2.996 E(BOND)=764.540 E(ANGL)=417.995 | | E(DIHE)=4103.072 E(IMPR)=102.480 E(VDW )=1632.427 E(ELEC)=-32155.420 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=78.025 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-25070.249 grad(E)=3.382 E(BOND)=758.862 E(ANGL)=414.657 | | E(DIHE)=4102.936 E(IMPR)=102.764 E(VDW )=1627.857 E(ELEC)=-32159.761 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=77.898 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-25071.033 grad(E)=2.762 E(BOND)=759.092 E(ANGL)=414.721 | | E(DIHE)=4102.932 E(IMPR)=100.222 E(VDW )=1628.573 E(ELEC)=-32159.029 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=77.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-25088.598 grad(E)=2.096 E(BOND)=756.594 E(ANGL)=411.899 | | E(DIHE)=4102.888 E(IMPR)=98.300 E(VDW )=1625.234 E(ELEC)=-32165.700 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=77.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-25088.784 grad(E)=2.314 E(BOND)=756.725 E(ANGL)=411.876 | | E(DIHE)=4102.901 E(IMPR)=99.102 E(VDW )=1624.888 E(ELEC)=-32166.458 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=77.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-25106.427 grad(E)=1.707 E(BOND)=757.152 E(ANGL)=408.206 | | E(DIHE)=4102.538 E(IMPR)=96.204 E(VDW )=1622.432 E(ELEC)=-32175.075 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=77.941 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-25110.102 grad(E)=2.410 E(BOND)=760.231 E(ANGL)=407.240 | | E(DIHE)=4102.441 E(IMPR)=98.043 E(VDW )=1620.952 E(ELEC)=-32181.155 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=78.022 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-25130.667 grad(E)=2.679 E(BOND)=765.017 E(ANGL)=403.304 | | E(DIHE)=4102.871 E(IMPR)=98.961 E(VDW )=1617.429 E(ELEC)=-32200.562 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=78.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-25130.693 grad(E)=2.587 E(BOND)=764.660 E(ANGL)=403.276 | | E(DIHE)=4102.849 E(IMPR)=98.605 E(VDW )=1617.525 E(ELEC)=-32199.904 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=78.257 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-25137.730 grad(E)=4.264 E(BOND)=773.258 E(ANGL)=402.487 | | E(DIHE)=4103.487 E(IMPR)=105.523 E(VDW )=1615.577 E(ELEC)=-32220.514 | | E(HARM)=0.000 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=78.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-25143.112 grad(E)=2.358 E(BOND)=768.356 E(ANGL)=402.021 | | E(DIHE)=4103.193 E(IMPR)=97.144 E(VDW )=1616.169 E(ELEC)=-32212.352 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=78.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-25156.453 grad(E)=1.495 E(BOND)=771.361 E(ANGL)=399.555 | | E(DIHE)=4103.019 E(IMPR)=95.199 E(VDW )=1615.277 E(ELEC)=-32223.104 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=78.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-25157.704 grad(E)=1.876 E(BOND)=774.045 E(ANGL)=399.213 | | E(DIHE)=4102.982 E(IMPR)=96.311 E(VDW )=1615.035 E(ELEC)=-32227.544 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=78.566 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-25164.522 grad(E)=2.412 E(BOND)=776.764 E(ANGL)=397.278 | | E(DIHE)=4102.739 E(IMPR)=97.926 E(VDW )=1614.301 E(ELEC)=-32235.786 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=78.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-25165.022 grad(E)=1.872 E(BOND)=775.867 E(ANGL)=397.465 | | E(DIHE)=4102.779 E(IMPR)=96.280 E(VDW )=1614.419 E(ELEC)=-32234.081 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=78.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-25173.463 grad(E)=1.669 E(BOND)=775.548 E(ANGL)=395.438 | | E(DIHE)=4103.024 E(IMPR)=95.119 E(VDW )=1613.963 E(ELEC)=-32238.815 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=78.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-25173.678 grad(E)=1.950 E(BOND)=775.775 E(ANGL)=395.252 | | E(DIHE)=4103.081 E(IMPR)=95.731 E(VDW )=1613.909 E(ELEC)=-32239.698 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=78.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-25183.501 grad(E)=1.884 E(BOND)=772.997 E(ANGL)=393.186 | | E(DIHE)=4103.316 E(IMPR)=95.085 E(VDW )=1613.692 E(ELEC)=-32244.102 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=78.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-25183.684 grad(E)=2.157 E(BOND)=772.826 E(ANGL)=393.065 | | E(DIHE)=4103.362 E(IMPR)=95.811 E(VDW )=1613.698 E(ELEC)=-32244.786 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=78.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-25193.685 grad(E)=1.672 E(BOND)=768.821 E(ANGL)=392.479 | | E(DIHE)=4102.985 E(IMPR)=95.114 E(VDW )=1614.251 E(ELEC)=-32249.685 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=78.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-25193.685 grad(E)=1.671 E(BOND)=768.822 E(ANGL)=392.479 | | E(DIHE)=4102.985 E(IMPR)=95.112 E(VDW )=1614.251 E(ELEC)=-32249.683 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=78.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-25201.541 grad(E)=1.083 E(BOND)=765.106 E(ANGL)=392.133 | | E(DIHE)=4102.536 E(IMPR)=93.995 E(VDW )=1614.944 E(ELEC)=-32252.542 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=78.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-25202.365 grad(E)=1.378 E(BOND)=764.346 E(ANGL)=392.434 | | E(DIHE)=4102.377 E(IMPR)=94.671 E(VDW )=1615.332 E(ELEC)=-32253.809 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=78.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-25208.402 grad(E)=1.555 E(BOND)=761.986 E(ANGL)=391.738 | | E(DIHE)=4102.356 E(IMPR)=94.331 E(VDW )=1616.540 E(ELEC)=-32257.528 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=78.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-25208.405 grad(E)=1.592 E(BOND)=761.962 E(ANGL)=391.744 | | E(DIHE)=4102.357 E(IMPR)=94.402 E(VDW )=1616.571 E(ELEC)=-32257.615 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=78.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-25213.463 grad(E)=1.926 E(BOND)=760.855 E(ANGL)=390.887 | | E(DIHE)=4102.244 E(IMPR)=95.026 E(VDW )=1617.993 E(ELEC)=-32262.586 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=78.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-25213.600 grad(E)=1.642 E(BOND)=760.880 E(ANGL)=390.919 | | E(DIHE)=4102.255 E(IMPR)=94.341 E(VDW )=1617.777 E(ELEC)=-32261.894 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=78.530 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-25220.950 grad(E)=1.202 E(BOND)=760.338 E(ANGL)=389.917 | | E(DIHE)=4102.174 E(IMPR)=93.194 E(VDW )=1619.154 E(ELEC)=-32267.776 | | E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=78.469 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-25222.477 grad(E)=1.693 E(BOND)=761.026 E(ANGL)=389.905 | | E(DIHE)=4102.136 E(IMPR)=94.074 E(VDW )=1620.265 E(ELEC)=-32271.922 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=78.444 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-25224.868 grad(E)=3.004 E(BOND)=763.703 E(ANGL)=390.076 | | E(DIHE)=4101.941 E(IMPR)=98.876 E(VDW )=1623.288 E(ELEC)=-32284.832 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=78.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-25227.604 grad(E)=1.583 E(BOND)=762.084 E(ANGL)=389.679 | | E(DIHE)=4102.009 E(IMPR)=94.053 E(VDW )=1621.925 E(ELEC)=-32279.394 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=78.432 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-25233.977 grad(E)=1.085 E(BOND)=763.183 E(ANGL)=389.209 | | E(DIHE)=4101.781 E(IMPR)=92.992 E(VDW )=1623.617 E(ELEC)=-32286.854 | | E(HARM)=0.000 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=78.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-25235.352 grad(E)=1.477 E(BOND)=765.055 E(ANGL)=389.477 | | E(DIHE)=4101.635 E(IMPR)=93.603 E(VDW )=1624.969 E(ELEC)=-32292.261 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=78.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-25238.961 grad(E)=2.298 E(BOND)=768.254 E(ANGL)=388.773 | | E(DIHE)=4101.398 E(IMPR)=95.577 E(VDW )=1627.697 E(ELEC)=-32303.045 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=78.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-25239.957 grad(E)=1.497 E(BOND)=766.898 E(ANGL)=388.789 | | E(DIHE)=4101.463 E(IMPR)=93.436 E(VDW )=1626.781 E(ELEC)=-32299.630 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=78.539 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-25245.706 grad(E)=0.992 E(BOND)=768.480 E(ANGL)=387.808 | | E(DIHE)=4101.194 E(IMPR)=92.585 E(VDW )=1628.487 E(ELEC)=-32306.733 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=78.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-25246.083 grad(E)=1.223 E(BOND)=769.473 E(ANGL)=387.773 | | E(DIHE)=4101.114 E(IMPR)=92.980 E(VDW )=1629.099 E(ELEC)=-32309.069 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=78.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-25251.039 grad(E)=1.007 E(BOND)=770.317 E(ANGL)=386.674 | | E(DIHE)=4101.210 E(IMPR)=92.436 E(VDW )=1630.510 E(ELEC)=-32314.740 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=78.756 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-25251.272 grad(E)=1.235 E(BOND)=770.841 E(ANGL)=386.559 | | E(DIHE)=4101.246 E(IMPR)=92.849 E(VDW )=1630.920 E(ELEC)=-32316.256 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=78.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-25254.974 grad(E)=1.752 E(BOND)=771.684 E(ANGL)=385.669 | | E(DIHE)=4101.014 E(IMPR)=93.855 E(VDW )=1632.732 E(ELEC)=-32322.560 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=78.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-25255.305 grad(E)=1.335 E(BOND)=771.262 E(ANGL)=385.704 | | E(DIHE)=4101.059 E(IMPR)=92.921 E(VDW )=1632.302 E(ELEC)=-32321.162 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=78.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-25259.549 grad(E)=1.243 E(BOND)=770.657 E(ANGL)=385.121 | | E(DIHE)=4101.103 E(IMPR)=92.832 E(VDW )=1633.474 E(ELEC)=-32325.419 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=78.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-25259.560 grad(E)=1.310 E(BOND)=770.667 E(ANGL)=385.119 | | E(DIHE)=4101.107 E(IMPR)=92.966 E(VDW )=1633.544 E(ELEC)=-32325.653 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=78.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-25264.342 grad(E)=1.082 E(BOND)=768.869 E(ANGL)=385.296 | | E(DIHE)=4101.157 E(IMPR)=91.949 E(VDW )=1634.644 E(ELEC)=-32329.070 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=79.016 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-25264.475 grad(E)=1.269 E(BOND)=768.735 E(ANGL)=385.481 | | E(DIHE)=4101.173 E(IMPR)=92.142 E(VDW )=1634.886 E(ELEC)=-32329.741 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=79.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-25266.550 grad(E)=1.924 E(BOND)=766.862 E(ANGL)=385.883 | | E(DIHE)=4100.999 E(IMPR)=93.150 E(VDW )=1636.441 E(ELEC)=-32332.739 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=79.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-25267.446 grad(E)=1.159 E(BOND)=767.257 E(ANGL)=385.571 | | E(DIHE)=4101.055 E(IMPR)=91.650 E(VDW )=1635.858 E(ELEC)=-32331.680 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=79.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-25270.567 grad(E)=0.866 E(BOND)=765.842 E(ANGL)=385.323 | | E(DIHE)=4100.872 E(IMPR)=91.250 E(VDW )=1636.799 E(ELEC)=-32333.465 | | E(HARM)=0.000 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=79.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-25270.786 grad(E)=1.094 E(BOND)=765.588 E(ANGL)=385.384 | | E(DIHE)=4100.816 E(IMPR)=91.545 E(VDW )=1637.144 E(ELEC)=-32334.078 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=79.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-25273.247 grad(E)=1.256 E(BOND)=764.651 E(ANGL)=385.383 | | E(DIHE)=4100.622 E(IMPR)=91.922 E(VDW )=1638.530 E(ELEC)=-32337.245 | | E(HARM)=0.000 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=79.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-25273.323 grad(E)=1.058 E(BOND)=764.709 E(ANGL)=385.337 | | E(DIHE)=4100.648 E(IMPR)=91.565 E(VDW )=1638.317 E(ELEC)=-32336.777 | | E(HARM)=0.000 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=79.212 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-25276.579 grad(E)=0.741 E(BOND)=764.122 E(ANGL)=385.044 | | E(DIHE)=4100.693 E(IMPR)=91.078 E(VDW )=1639.601 E(ELEC)=-32340.087 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=79.237 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-25277.121 grad(E)=1.001 E(BOND)=764.211 E(ANGL)=385.160 | | E(DIHE)=4100.735 E(IMPR)=91.392 E(VDW )=1640.422 E(ELEC)=-32342.090 | | E(HARM)=0.000 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=79.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-25280.925 grad(E)=1.003 E(BOND)=764.410 E(ANGL)=384.731 | | E(DIHE)=4100.692 E(IMPR)=91.310 E(VDW )=1642.791 E(ELEC)=-32347.816 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=79.242 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-25280.977 grad(E)=1.128 E(BOND)=764.552 E(ANGL)=384.754 | | E(DIHE)=4100.692 E(IMPR)=91.530 E(VDW )=1643.119 E(ELEC)=-32348.571 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=79.242 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-25282.876 grad(E)=1.701 E(BOND)=766.284 E(ANGL)=384.513 | | E(DIHE)=4100.328 E(IMPR)=93.079 E(VDW )=1645.775 E(ELEC)=-32355.662 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=79.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-25283.535 grad(E)=1.062 E(BOND)=765.462 E(ANGL)=384.437 | | E(DIHE)=4100.444 E(IMPR)=91.704 E(VDW )=1644.851 E(ELEC)=-32353.277 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=79.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-25286.080 grad(E)=0.876 E(BOND)=766.730 E(ANGL)=384.107 | | E(DIHE)=4100.213 E(IMPR)=91.527 E(VDW )=1646.427 E(ELEC)=-32357.872 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=79.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-25286.118 grad(E)=0.985 E(BOND)=766.975 E(ANGL)=384.103 | | E(DIHE)=4100.184 E(IMPR)=91.690 E(VDW )=1646.652 E(ELEC)=-32358.505 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=79.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-25288.429 grad(E)=1.010 E(BOND)=768.437 E(ANGL)=383.785 | | E(DIHE)=4100.250 E(IMPR)=91.445 E(VDW )=1648.310 E(ELEC)=-32363.454 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=79.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-25288.433 grad(E)=1.052 E(BOND)=768.518 E(ANGL)=383.784 | | E(DIHE)=4100.253 E(IMPR)=91.495 E(VDW )=1648.383 E(ELEC)=-32363.666 | | E(HARM)=0.000 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=79.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-25291.064 grad(E)=0.828 E(BOND)=769.830 E(ANGL)=383.621 | | E(DIHE)=4100.430 E(IMPR)=90.796 E(VDW )=1650.280 E(ELEC)=-32368.865 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=79.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-25291.114 grad(E)=0.945 E(BOND)=770.120 E(ANGL)=383.650 | | E(DIHE)=4100.461 E(IMPR)=90.895 E(VDW )=1650.591 E(ELEC)=-32369.686 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=79.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-25293.409 grad(E)=0.974 E(BOND)=770.261 E(ANGL)=383.535 | | E(DIHE)=4100.307 E(IMPR)=91.078 E(VDW )=1652.333 E(ELEC)=-32373.757 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=79.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-25293.418 grad(E)=1.039 E(BOND)=770.302 E(ANGL)=383.548 | | E(DIHE)=4100.297 E(IMPR)=91.181 E(VDW )=1652.457 E(ELEC)=-32374.037 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=79.300 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-25295.723 grad(E)=0.839 E(BOND)=769.923 E(ANGL)=383.321 | | E(DIHE)=4100.149 E(IMPR)=91.154 E(VDW )=1654.295 E(ELEC)=-32377.415 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=79.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-25295.723 grad(E)=0.839 E(BOND)=769.923 E(ANGL)=383.321 | | E(DIHE)=4100.149 E(IMPR)=91.154 E(VDW )=1654.295 E(ELEC)=-32377.415 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=79.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-25297.979 grad(E)=0.594 E(BOND)=768.891 E(ANGL)=382.806 | | E(DIHE)=4100.226 E(IMPR)=90.670 E(VDW )=1655.511 E(ELEC)=-32378.956 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=79.261 | | 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= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =-25298.740 grad(E)=0.840 E(BOND)=768.374 E(ANGL)=382.624 | | E(DIHE)=4100.325 E(IMPR)=90.725 E(VDW )=1656.793 E(ELEC)=-32380.503 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=79.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0004 ----------------------- | Etotal =-25299.849 grad(E)=1.610 E(BOND)=767.315 E(ANGL)=382.598 | | E(DIHE)=4100.263 E(IMPR)=92.206 E(VDW )=1659.446 E(ELEC)=-32384.492 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=79.212 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0002 ----------------------- | Etotal =-25300.588 grad(E)=0.931 E(BOND)=767.507 E(ANGL)=382.468 | | E(DIHE)=4100.280 E(IMPR)=90.866 E(VDW )=1658.392 E(ELEC)=-32382.951 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=79.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-25302.497 grad(E)=0.761 E(BOND)=766.851 E(ANGL)=382.600 | | E(DIHE)=4100.265 E(IMPR)=90.661 E(VDW )=1660.068 E(ELEC)=-32385.683 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=79.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-25302.499 grad(E)=0.785 E(BOND)=766.844 E(ANGL)=382.615 | | E(DIHE)=4100.265 E(IMPR)=90.688 E(VDW )=1660.126 E(ELEC)=-32385.774 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=79.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-25304.004 grad(E)=0.815 E(BOND)=766.215 E(ANGL)=382.569 | | E(DIHE)=4100.216 E(IMPR)=90.710 E(VDW )=1661.363 E(ELEC)=-32387.797 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=79.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-25304.020 grad(E)=0.903 E(BOND)=766.171 E(ANGL)=382.584 | | E(DIHE)=4100.212 E(IMPR)=90.815 E(VDW )=1661.506 E(ELEC)=-32388.026 | | E(HARM)=0.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=79.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-25305.804 grad(E)=0.694 E(BOND)=765.702 E(ANGL)=382.283 | | E(DIHE)=4100.261 E(IMPR)=90.609 E(VDW )=1662.906 E(ELEC)=-32390.293 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=79.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-25305.859 grad(E)=0.817 E(BOND)=765.681 E(ANGL)=382.266 | | E(DIHE)=4100.274 E(IMPR)=90.747 E(VDW )=1663.207 E(ELEC)=-32390.766 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=79.139 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-25307.708 grad(E)=0.707 E(BOND)=765.571 E(ANGL)=381.838 | | E(DIHE)=4100.422 E(IMPR)=90.347 E(VDW )=1664.731 E(ELEC)=-32393.319 | | E(HARM)=0.000 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=79.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-25307.806 grad(E)=0.880 E(BOND)=765.633 E(ANGL)=381.780 | | E(DIHE)=4100.469 E(IMPR)=90.487 E(VDW )=1665.184 E(ELEC)=-32394.055 | | E(HARM)=0.000 E(CDIH)=3.626 E(NCS )=0.000 E(NOE )=79.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-25309.494 grad(E)=0.952 E(BOND)=766.320 E(ANGL)=381.823 | | E(DIHE)=4100.308 E(IMPR)=90.435 E(VDW )=1667.299 E(ELEC)=-32398.315 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=79.045 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-25309.524 grad(E)=0.833 E(BOND)=766.192 E(ANGL)=381.789 | | E(DIHE)=4100.325 E(IMPR)=90.299 E(VDW )=1667.045 E(ELEC)=-32397.817 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=79.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-25311.285 grad(E)=0.640 E(BOND)=767.199 E(ANGL)=381.852 | | E(DIHE)=4100.241 E(IMPR)=90.176 E(VDW )=1668.716 E(ELEC)=-32402.075 | | E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=79.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-25311.327 grad(E)=0.739 E(BOND)=767.443 E(ANGL)=381.908 | | E(DIHE)=4100.229 E(IMPR)=90.307 E(VDW )=1669.025 E(ELEC)=-32402.841 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=79.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-25312.965 grad(E)=0.678 E(BOND)=768.446 E(ANGL)=381.876 | | E(DIHE)=4100.347 E(IMPR)=90.033 E(VDW )=1670.835 E(ELEC)=-32407.165 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=79.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-25313.004 grad(E)=0.788 E(BOND)=768.687 E(ANGL)=381.911 | | E(DIHE)=4100.369 E(IMPR)=90.124 E(VDW )=1671.164 E(ELEC)=-32407.936 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=79.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-25314.404 grad(E)=0.886 E(BOND)=769.739 E(ANGL)=381.532 | | E(DIHE)=4100.537 E(IMPR)=90.223 E(VDW )=1673.492 E(ELEC)=-32412.707 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=79.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-25314.443 grad(E)=0.753 E(BOND)=769.545 E(ANGL)=381.553 | | E(DIHE)=4100.512 E(IMPR)=90.060 E(VDW )=1673.158 E(ELEC)=-32412.034 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=79.183 | | E(COUP)=0.000 E(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 =-25316.045 grad(E)=0.663 E(BOND)=769.838 E(ANGL)=380.982 | | E(DIHE)=4100.477 E(IMPR)=89.969 E(VDW )=1675.095 E(ELEC)=-32415.198 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=79.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-25316.138 grad(E)=0.832 E(BOND)=770.021 E(ANGL)=380.873 | | E(DIHE)=4100.469 E(IMPR)=90.158 E(VDW )=1675.697 E(ELEC)=-32416.163 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=79.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-25317.311 grad(E)=1.072 E(BOND)=770.284 E(ANGL)=380.288 | | E(DIHE)=4100.368 E(IMPR)=90.689 E(VDW )=1678.350 E(ELEC)=-32420.132 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=79.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-25317.434 grad(E)=0.797 E(BOND)=770.160 E(ANGL)=380.383 | | E(DIHE)=4100.390 E(IMPR)=90.285 E(VDW )=1677.718 E(ELEC)=-32419.200 | | E(HARM)=0.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=79.301 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-25319.024 grad(E)=0.560 E(BOND)=769.964 E(ANGL)=380.053 | | E(DIHE)=4100.258 E(IMPR)=90.242 E(VDW )=1679.741 E(ELEC)=-32422.133 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=79.330 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-25319.220 grad(E)=0.738 E(BOND)=770.024 E(ANGL)=379.990 | | E(DIHE)=4100.198 E(IMPR)=90.521 E(VDW )=1680.760 E(ELEC)=-32423.581 | | E(HARM)=0.000 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=79.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-25320.481 grad(E)=0.915 E(BOND)=769.472 E(ANGL)=380.248 | | E(DIHE)=4100.040 E(IMPR)=90.757 E(VDW )=1683.419 E(ELEC)=-32427.311 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=79.365 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-25320.517 grad(E)=0.779 E(BOND)=769.511 E(ANGL)=380.184 | | E(DIHE)=4100.061 E(IMPR)=90.583 E(VDW )=1683.035 E(ELEC)=-32426.780 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=79.361 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-25321.833 grad(E)=0.650 E(BOND)=768.777 E(ANGL)=380.506 | | E(DIHE)=4100.120 E(IMPR)=90.341 E(VDW )=1685.310 E(ELEC)=-32429.776 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=79.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-25321.834 grad(E)=0.660 E(BOND)=768.770 E(ANGL)=380.514 | | E(DIHE)=4100.121 E(IMPR)=90.349 E(VDW )=1685.345 E(ELEC)=-32429.821 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=79.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-25323.129 grad(E)=0.480 E(BOND)=768.086 E(ANGL)=380.552 | | E(DIHE)=4100.006 E(IMPR)=90.168 E(VDW )=1687.068 E(ELEC)=-32431.854 | | E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=79.379 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-25323.354 grad(E)=0.657 E(BOND)=767.817 E(ANGL)=380.683 | | E(DIHE)=4099.941 E(IMPR)=90.342 E(VDW )=1688.159 E(ELEC)=-32433.119 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=79.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-25324.760 grad(E)=0.827 E(BOND)=767.429 E(ANGL)=380.573 | | E(DIHE)=4099.807 E(IMPR)=90.526 E(VDW )=1690.897 E(ELEC)=-32436.791 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=79.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-25324.768 grad(E)=0.768 E(BOND)=767.430 E(ANGL)=380.564 | | E(DIHE)=4099.815 E(IMPR)=90.454 E(VDW )=1690.704 E(ELEC)=-32436.536 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=79.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-25326.012 grad(E)=0.761 E(BOND)=767.732 E(ANGL)=380.429 | | E(DIHE)=4099.879 E(IMPR)=90.423 E(VDW )=1693.300 E(ELEC)=-32440.565 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=79.340 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-25326.030 grad(E)=0.675 E(BOND)=767.669 E(ANGL)=380.423 | | E(DIHE)=4099.871 E(IMPR)=90.332 E(VDW )=1693.018 E(ELEC)=-32440.133 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=79.343 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-25327.278 grad(E)=0.634 E(BOND)=768.030 E(ANGL)=380.124 | | E(DIHE)=4099.961 E(IMPR)=90.330 E(VDW )=1694.896 E(ELEC)=-32443.369 | | E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=79.302 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-25327.372 grad(E)=0.827 E(BOND)=768.242 E(ANGL)=380.073 | | E(DIHE)=4099.995 E(IMPR)=90.528 E(VDW )=1695.575 E(ELEC)=-32444.524 | | E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=79.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-25328.518 grad(E)=0.750 E(BOND)=769.172 E(ANGL)=379.893 | | E(DIHE)=4099.995 E(IMPR)=90.642 E(VDW )=1698.211 E(ELEC)=-32449.111 | | E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=79.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-25328.543 grad(E)=0.647 E(BOND)=769.024 E(ANGL)=379.895 | | E(DIHE)=4099.994 E(IMPR)=90.515 E(VDW )=1697.873 E(ELEC)=-32448.530 | | E(HARM)=0.000 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=79.257 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-25329.659 grad(E)=0.459 E(BOND)=769.355 E(ANGL)=379.739 | | E(DIHE)=4099.956 E(IMPR)=90.414 E(VDW )=1699.270 E(ELEC)=-32451.048 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=79.266 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-25330.150 grad(E)=0.640 E(BOND)=770.066 E(ANGL)=379.754 | | E(DIHE)=4099.918 E(IMPR)=90.609 E(VDW )=1701.020 E(ELEC)=-32454.150 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=79.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0004 ----------------------- | Etotal =-25330.820 grad(E)=1.205 E(BOND)=771.351 E(ANGL)=379.656 | | E(DIHE)=4100.066 E(IMPR)=91.074 E(VDW )=1704.133 E(ELEC)=-32459.839 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=79.354 | | 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= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-25331.151 grad(E)=0.729 E(BOND)=770.785 E(ANGL)=379.631 | | E(DIHE)=4100.007 E(IMPR)=90.509 E(VDW )=1702.987 E(ELEC)=-32457.767 | | E(HARM)=0.000 E(CDIH)=3.370 E(NCS )=0.000 E(NOE )=79.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-25332.382 grad(E)=0.523 E(BOND)=771.530 E(ANGL)=379.538 | | E(DIHE)=4100.041 E(IMPR)=90.173 E(VDW )=1704.923 E(ELEC)=-32461.372 | | E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=79.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-25332.450 grad(E)=0.643 E(BOND)=771.833 E(ANGL)=379.560 | | E(DIHE)=4100.054 E(IMPR)=90.224 E(VDW )=1705.509 E(ELEC)=-32462.447 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=79.386 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-25333.689 grad(E)=0.536 E(BOND)=772.226 E(ANGL)=379.493 | | E(DIHE)=4100.083 E(IMPR)=90.096 E(VDW )=1707.362 E(ELEC)=-32465.775 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=79.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-25333.756 grad(E)=0.666 E(BOND)=772.406 E(ANGL)=379.518 | | E(DIHE)=4100.096 E(IMPR)=90.226 E(VDW )=1707.909 E(ELEC)=-32466.743 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=79.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-25335.035 grad(E)=0.711 E(BOND)=772.219 E(ANGL)=379.624 | | E(DIHE)=4099.881 E(IMPR)=90.191 E(VDW )=1710.368 E(ELEC)=-32470.169 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=79.461 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-25335.036 grad(E)=0.697 E(BOND)=772.216 E(ANGL)=379.618 | | E(DIHE)=4099.885 E(IMPR)=90.178 E(VDW )=1710.319 E(ELEC)=-32470.102 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=79.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-25335.973 grad(E)=0.783 E(BOND)=771.564 E(ANGL)=379.574 | | E(DIHE)=4099.780 E(IMPR)=89.995 E(VDW )=1712.855 E(ELEC)=-32472.695 | | E(HARM)=0.000 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=79.523 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-25336.045 grad(E)=0.601 E(BOND)=771.650 E(ANGL)=379.550 | | E(DIHE)=4099.799 E(IMPR)=89.860 E(VDW )=1712.314 E(ELEC)=-32472.150 | | E(HARM)=0.000 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=79.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-25336.992 grad(E)=0.537 E(BOND)=770.896 E(ANGL)=379.137 | | E(DIHE)=4099.909 E(IMPR)=89.843 E(VDW )=1713.727 E(ELEC)=-32473.534 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=79.559 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-25337.058 grad(E)=0.691 E(BOND)=770.701 E(ANGL)=379.035 | | E(DIHE)=4099.948 E(IMPR)=89.978 E(VDW )=1714.216 E(ELEC)=-32474.007 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=79.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-25337.888 grad(E)=0.711 E(BOND)=770.063 E(ANGL)=378.679 | | E(DIHE)=4100.124 E(IMPR)=90.065 E(VDW )=1716.155 E(ELEC)=-32476.123 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=79.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-25337.916 grad(E)=0.594 E(BOND)=770.133 E(ANGL)=378.716 | | E(DIHE)=4100.096 E(IMPR)=89.947 E(VDW )=1715.857 E(ELEC)=-32475.802 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=79.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-25338.857 grad(E)=0.436 E(BOND)=769.884 E(ANGL)=378.652 | | E(DIHE)=4100.095 E(IMPR)=89.832 E(VDW )=1717.039 E(ELEC)=-32477.459 | | E(HARM)=0.000 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=79.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-25339.149 grad(E)=0.632 E(BOND)=769.832 E(ANGL)=378.712 | | E(DIHE)=4100.100 E(IMPR)=89.974 E(VDW )=1718.173 E(ELEC)=-32479.022 | | E(HARM)=0.000 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=79.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-25339.744 grad(E)=0.998 E(BOND)=770.032 E(ANGL)=378.796 | | E(DIHE)=4099.963 E(IMPR)=90.520 E(VDW )=1720.373 E(ELEC)=-32482.558 | | E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=79.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-25339.961 grad(E)=0.622 E(BOND)=769.900 E(ANGL)=378.724 | | E(DIHE)=4100.008 E(IMPR)=90.036 E(VDW )=1719.617 E(ELEC)=-32481.356 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=79.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-25341.011 grad(E)=0.425 E(BOND)=770.086 E(ANGL)=378.495 | | E(DIHE)=4099.996 E(IMPR)=89.897 E(VDW )=1720.918 E(ELEC)=-32483.577 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=79.647 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-25341.155 grad(E)=0.557 E(BOND)=770.318 E(ANGL)=378.456 | | E(DIHE)=4099.994 E(IMPR)=89.993 E(VDW )=1721.620 E(ELEC)=-32484.753 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=79.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-25342.050 grad(E)=0.688 E(BOND)=770.894 E(ANGL)=378.088 | | E(DIHE)=4100.010 E(IMPR)=90.240 E(VDW )=1723.043 E(ELEC)=-32487.445 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=79.568 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-25342.055 grad(E)=0.636 E(BOND)=770.837 E(ANGL)=378.105 | | E(DIHE)=4100.008 E(IMPR)=90.179 E(VDW )=1722.939 E(ELEC)=-32487.251 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=79.574 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-25342.981 grad(E)=0.542 E(BOND)=771.714 E(ANGL)=377.956 | | E(DIHE)=4099.855 E(IMPR)=90.355 E(VDW )=1724.229 E(ELEC)=-32490.068 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=79.491 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-25342.981 grad(E)=0.558 E(BOND)=771.746 E(ANGL)=377.956 | | E(DIHE)=4099.851 E(IMPR)=90.375 E(VDW )=1724.267 E(ELEC)=-32490.151 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=79.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-25343.867 grad(E)=0.515 E(BOND)=772.466 E(ANGL)=378.107 | | E(DIHE)=4099.719 E(IMPR)=90.138 E(VDW )=1725.299 E(ELEC)=-32492.539 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=79.454 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-25343.917 grad(E)=0.647 E(BOND)=772.729 E(ANGL)=378.185 | | E(DIHE)=4099.683 E(IMPR)=90.189 E(VDW )=1725.611 E(ELEC)=-32493.248 | | E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=79.444 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-25344.581 grad(E)=0.750 E(BOND)=773.645 E(ANGL)=378.487 | | E(DIHE)=4099.556 E(IMPR)=89.945 E(VDW )=1726.949 E(ELEC)=-32496.135 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=79.427 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-25344.642 grad(E)=0.564 E(BOND)=773.402 E(ANGL)=378.395 | | E(DIHE)=4099.584 E(IMPR)=89.859 E(VDW )=1726.645 E(ELEC)=-32495.488 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=79.430 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-25345.427 grad(E)=0.392 E(BOND)=773.508 E(ANGL)=378.277 | | E(DIHE)=4099.571 E(IMPR)=89.718 E(VDW )=1727.397 E(ELEC)=-32496.878 | | E(HARM)=0.000 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=79.433 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-25345.602 grad(E)=0.538 E(BOND)=773.694 E(ANGL)=378.259 | | E(DIHE)=4099.569 E(IMPR)=89.822 E(VDW )=1727.964 E(ELEC)=-32497.907 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=79.437 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-25346.403 grad(E)=0.653 E(BOND)=773.338 E(ANGL)=378.034 | | E(DIHE)=4099.575 E(IMPR)=89.967 E(VDW )=1729.127 E(ELEC)=-32499.415 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=79.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-25346.408 grad(E)=0.604 E(BOND)=773.350 E(ANGL)=378.041 | | E(DIHE)=4099.574 E(IMPR)=89.919 E(VDW )=1729.041 E(ELEC)=-32499.305 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=79.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-25347.161 grad(E)=0.547 E(BOND)=772.932 E(ANGL)=377.991 | | E(DIHE)=4099.502 E(IMPR)=89.774 E(VDW )=1730.137 E(ELEC)=-32500.458 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=79.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-25347.164 grad(E)=0.513 E(BOND)=772.947 E(ANGL)=377.987 | | E(DIHE)=4099.506 E(IMPR)=89.753 E(VDW )=1730.070 E(ELEC)=-32500.388 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=79.513 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-25347.921 grad(E)=0.384 E(BOND)=772.635 E(ANGL)=377.748 | | E(DIHE)=4099.534 E(IMPR)=89.673 E(VDW )=1730.740 E(ELEC)=-32501.235 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=79.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-25348.073 grad(E)=0.539 E(BOND)=772.527 E(ANGL)=377.653 | | E(DIHE)=4099.557 E(IMPR)=89.788 E(VDW )=1731.211 E(ELEC)=-32501.816 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=79.519 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-25348.649 grad(E)=0.738 E(BOND)=772.127 E(ANGL)=377.401 | | E(DIHE)=4099.628 E(IMPR)=89.932 E(VDW )=1732.391 E(ELEC)=-32503.163 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=79.518 | | 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= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-25348.738 grad(E)=0.522 E(BOND)=772.190 E(ANGL)=377.441 | | E(DIHE)=4099.608 E(IMPR)=89.731 E(VDW )=1732.072 E(ELEC)=-32502.804 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=79.518 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-25349.542 grad(E)=0.377 E(BOND)=771.727 E(ANGL)=377.297 | | E(DIHE)=4099.638 E(IMPR)=89.553 E(VDW )=1732.844 E(ELEC)=-32503.599 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=79.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-25349.616 grad(E)=0.486 E(BOND)=771.616 E(ANGL)=377.286 | | E(DIHE)=4099.653 E(IMPR)=89.592 E(VDW )=1733.165 E(ELEC)=-32503.922 | | E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=79.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-25350.339 grad(E)=0.647 E(BOND)=771.145 E(ANGL)=377.251 | | E(DIHE)=4099.602 E(IMPR)=89.664 E(VDW )=1734.150 E(ELEC)=-32505.103 | | E(HARM)=0.000 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=79.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-25350.341 grad(E)=0.616 E(BOND)=771.160 E(ANGL)=377.248 | | E(DIHE)=4099.604 E(IMPR)=89.639 E(VDW )=1734.102 E(ELEC)=-32505.048 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=79.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-25351.012 grad(E)=0.561 E(BOND)=771.076 E(ANGL)=377.139 | | E(DIHE)=4099.648 E(IMPR)=89.454 E(VDW )=1735.128 E(ELEC)=-32506.406 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=79.557 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-25351.016 grad(E)=0.521 E(BOND)=771.072 E(ANGL)=377.140 | | E(DIHE)=4099.645 E(IMPR)=89.435 E(VDW )=1735.056 E(ELEC)=-32506.312 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=79.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-25351.679 grad(E)=0.382 E(BOND)=771.294 E(ANGL)=376.835 | | E(DIHE)=4099.722 E(IMPR)=89.331 E(VDW )=1735.735 E(ELEC)=-32507.561 | | E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=79.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-25351.777 grad(E)=0.520 E(BOND)=771.481 E(ANGL)=376.705 | | E(DIHE)=4099.767 E(IMPR)=89.429 E(VDW )=1736.122 E(ELEC)=-32508.260 | | E(HARM)=0.000 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=79.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-25352.446 grad(E)=0.582 E(BOND)=772.200 E(ANGL)=376.367 | | E(DIHE)=4099.763 E(IMPR)=89.700 E(VDW )=1737.153 E(ELEC)=-32510.610 | | E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=79.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-25352.455 grad(E)=0.520 E(BOND)=772.109 E(ANGL)=376.391 | | E(DIHE)=4099.763 E(IMPR)=89.626 E(VDW )=1737.046 E(ELEC)=-32510.368 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=79.539 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-25353.124 grad(E)=0.484 E(BOND)=772.687 E(ANGL)=376.207 | | E(DIHE)=4099.840 E(IMPR)=89.484 E(VDW )=1737.947 E(ELEC)=-32512.208 | | E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=79.534 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-25353.124 grad(E)=0.482 E(BOND)=772.684 E(ANGL)=376.208 | | E(DIHE)=4099.839 E(IMPR)=89.483 E(VDW )=1737.943 E(ELEC)=-32512.201 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=79.534 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-25353.775 grad(E)=0.459 E(BOND)=772.966 E(ANGL)=376.092 | | E(DIHE)=4099.812 E(IMPR)=89.311 E(VDW )=1738.680 E(ELEC)=-32513.504 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=79.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-25353.784 grad(E)=0.515 E(BOND)=773.023 E(ANGL)=376.088 | | E(DIHE)=4099.809 E(IMPR)=89.331 E(VDW )=1738.778 E(ELEC)=-32513.676 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=79.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-25354.358 grad(E)=0.543 E(BOND)=773.304 E(ANGL)=375.831 | | E(DIHE)=4099.950 E(IMPR)=89.339 E(VDW )=1739.523 E(ELEC)=-32515.171 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=79.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-25354.368 grad(E)=0.478 E(BOND)=773.257 E(ANGL)=375.851 | | E(DIHE)=4099.933 E(IMPR)=89.289 E(VDW )=1739.436 E(ELEC)=-32515.000 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=79.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-25355.030 grad(E)=0.370 E(BOND)=773.296 E(ANGL)=375.727 | | E(DIHE)=4100.088 E(IMPR)=89.019 E(VDW )=1740.000 E(ELEC)=-32516.064 | | E(HARM)=0.000 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=79.567 | | 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 1050062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-25355.102 grad(E)=0.492 E(BOND)=773.380 E(ANGL)=375.712 | | E(DIHE)=4100.160 E(IMPR)=89.003 E(VDW )=1740.264 E(ELEC)=-32516.551 | | E(HARM)=0.000 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=79.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-25355.495 grad(E)=0.792 E(BOND)=773.229 E(ANGL)=376.001 | | E(DIHE)=4100.145 E(IMPR)=89.117 E(VDW )=1741.032 E(ELEC)=-32517.951 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=79.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-25355.604 grad(E)=0.519 E(BOND)=773.240 E(ANGL)=375.886 | | E(DIHE)=4100.149 E(IMPR)=88.914 E(VDW )=1740.785 E(ELEC)=-32517.508 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=79.583 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-25356.221 grad(E)=0.383 E(BOND)=772.839 E(ANGL)=376.149 | | E(DIHE)=4100.068 E(IMPR)=88.866 E(VDW )=1741.265 E(ELEC)=-32518.304 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=79.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-25356.257 grad(E)=0.473 E(BOND)=772.756 E(ANGL)=376.254 | | E(DIHE)=4100.044 E(IMPR)=88.931 E(VDW )=1741.413 E(ELEC)=-32518.544 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=79.570 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-25356.776 grad(E)=0.508 E(BOND)=772.044 E(ANGL)=376.313 | | E(DIHE)=4100.060 E(IMPR)=89.040 E(VDW )=1741.879 E(ELEC)=-32518.978 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=79.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-25356.776 grad(E)=0.491 E(BOND)=772.064 E(ANGL)=376.309 | | E(DIHE)=4100.059 E(IMPR)=89.024 E(VDW )=1741.863 E(ELEC)=-32518.964 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=79.545 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-25357.376 grad(E)=0.377 E(BOND)=771.316 E(ANGL)=376.184 | | E(DIHE)=4100.115 E(IMPR)=89.052 E(VDW )=1742.279 E(ELEC)=-32519.175 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=79.507 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-25357.390 grad(E)=0.435 E(BOND)=771.206 E(ANGL)=376.176 | | E(DIHE)=4100.126 E(IMPR)=89.106 E(VDW )=1742.355 E(ELEC)=-32519.212 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=79.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-25357.964 grad(E)=0.386 E(BOND)=770.822 E(ANGL)=376.274 | | E(DIHE)=4099.975 E(IMPR)=89.201 E(VDW )=1742.637 E(ELEC)=-32519.663 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=79.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-25357.990 grad(E)=0.472 E(BOND)=770.753 E(ANGL)=376.318 | | E(DIHE)=4099.937 E(IMPR)=89.292 E(VDW )=1742.713 E(ELEC)=-32519.779 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=79.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-25358.445 grad(E)=0.581 E(BOND)=770.853 E(ANGL)=376.597 | | E(DIHE)=4099.872 E(IMPR)=89.333 E(VDW )=1742.954 E(ELEC)=-32520.734 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=79.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-25358.473 grad(E)=0.460 E(BOND)=770.813 E(ANGL)=376.529 | | E(DIHE)=4099.884 E(IMPR)=89.249 E(VDW )=1742.905 E(ELEC)=-32520.550 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=79.403 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-25359.044 grad(E)=0.316 E(BOND)=771.196 E(ANGL)=376.488 | | E(DIHE)=4099.903 E(IMPR)=89.171 E(VDW )=1743.021 E(ELEC)=-32521.467 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=79.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-25359.087 grad(E)=0.393 E(BOND)=771.380 E(ANGL)=376.501 | | E(DIHE)=4099.911 E(IMPR)=89.220 E(VDW )=1743.065 E(ELEC)=-32521.795 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=79.358 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-25359.660 grad(E)=0.364 E(BOND)=771.819 E(ANGL)=376.054 | | E(DIHE)=4100.033 E(IMPR)=89.197 E(VDW )=1743.174 E(ELEC)=-32522.603 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=79.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-25359.702 grad(E)=0.472 E(BOND)=772.021 E(ANGL)=375.928 | | E(DIHE)=4100.077 E(IMPR)=89.260 E(VDW )=1743.216 E(ELEC)=-32522.885 | | E(HARM)=0.000 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=79.316 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-25360.071 grad(E)=0.630 E(BOND)=772.744 E(ANGL)=375.454 | | E(DIHE)=4100.304 E(IMPR)=89.310 E(VDW )=1743.302 E(ELEC)=-32523.882 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=79.276 | | 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-25360.141 grad(E)=0.433 E(BOND)=772.507 E(ANGL)=375.569 | | E(DIHE)=4100.239 E(IMPR)=89.177 E(VDW )=1743.275 E(ELEC)=-32523.599 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=79.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-25360.625 grad(E)=0.363 E(BOND)=772.810 E(ANGL)=375.459 | | E(DIHE)=4100.250 E(IMPR)=89.217 E(VDW )=1743.306 E(ELEC)=-32524.319 | | E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=79.275 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-25360.666 grad(E)=0.476 E(BOND)=772.968 E(ANGL)=375.439 | | E(DIHE)=4100.256 E(IMPR)=89.308 E(VDW )=1743.320 E(ELEC)=-32524.600 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=79.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-25361.021 grad(E)=0.559 E(BOND)=773.416 E(ANGL)=375.463 | | E(DIHE)=4100.285 E(IMPR)=89.510 E(VDW )=1743.359 E(ELEC)=-32525.655 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=79.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-25361.063 grad(E)=0.406 E(BOND)=773.284 E(ANGL)=375.443 | | E(DIHE)=4100.277 E(IMPR)=89.371 E(VDW )=1743.348 E(ELEC)=-32525.397 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=79.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-25361.490 grad(E)=0.289 E(BOND)=773.312 E(ANGL)=375.391 | | E(DIHE)=4100.413 E(IMPR)=89.236 E(VDW )=1743.336 E(ELEC)=-32525.793 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=79.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-25361.626 grad(E)=0.405 E(BOND)=773.430 E(ANGL)=375.397 | | E(DIHE)=4100.546 E(IMPR)=89.211 E(VDW )=1743.330 E(ELEC)=-32526.173 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=79.294 | | 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 | ------------------------------------------------------------------------------- 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. = 0.020, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.043 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.203 E(NOE)= 2.051 ========== spectrum 1 restraint 1141 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HE22 R= 5.716 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.216 E(NOE)= 2.328 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.742 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.242 E(NOE)= 2.933 ========== spectrum 1 restraint 1483 ========== set-i-atoms 37 GLN HA set-j-atoms 37 GLN HE22 R= 5.779 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.279 E(NOE)= 3.882 ========== spectrum 1 restraint 2761 ========== set-i-atoms 330 GLN HA set-j-atoms 330 GLN HE22 R= 5.719 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.219 E(NOE)= 2.408 ========== spectrum 1 restraint 3010 ========== set-i-atoms 39 LEU HD21 39 LEU HD22 39 LEU HD23 set-j-atoms 353 LEU HN R= 5.717 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.217 E(NOE)= 2.348 ========== spectrum 1 restraint 3115 ========== set-i-atoms 337 GLN HA set-j-atoms 337 GLN HE22 R= 5.735 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.235 E(NOE)= 2.756 ========== spectrum 1 restraint 3199 ========== set-i-atoms 338 TRP HZ2 set-j-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 R= 5.382 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.252 E(NOE)= 3.187 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 8 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 8 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 8.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 43 ========== set-i-atoms 84 LEU HA set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 3.386 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.176 E(NOE)= 1.551 ========== spectrum 1 restraint 261 ========== set-i-atoms 38 TRP HZ2 set-j-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 R= 5.307 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.177 E(NOE)= 1.561 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.043 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.203 E(NOE)= 2.051 ========== spectrum 1 restraint 462 ========== set-i-atoms 36 ARG HN set-j-atoms 36 ARG HD1 R= 5.607 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.107 E(NOE)= 0.570 ========== spectrum 1 restraint 512 ========== set-i-atoms 42 GLU HN set-j-atoms 43 VAL HG11 43 VAL HG12 43 VAL HG13 R= 5.608 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.108 E(NOE)= 0.580 ========== spectrum 1 restraint 651 ========== set-i-atoms 59 LEU HD21 59 LEU HD22 59 LEU HD23 set-j-atoms 81 ALA HN R= 5.604 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.124 E(NOE)= 0.770 ========== spectrum 1 restraint 658 ========== set-i-atoms 59 LEU HD11 59 LEU HD12 59 LEU HD13 set-j-atoms 71 GLN HN R= 5.633 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.133 E(NOE)= 0.882 ========== spectrum 1 restraint 768 ========== set-i-atoms 70 VAL HG11 70 VAL HG12 70 VAL HG13 70 VAL HG21 70 VAL HG22 70 VAL HG23 set-j-atoms 71 GLN HB1 71 GLN HB2 R= 4.091 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.101 E(NOE)= 0.509 ========== spectrum 1 restraint 975 ========== set-i-atoms 49 MET HA set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.173 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.113 E(NOE)= 0.643 ========== spectrum 1 restraint 1020 ========== set-i-atoms 70 VAL HG11 70 VAL HG12 70 VAL HG13 70 VAL HG21 70 VAL HG22 70 VAL HG23 set-j-atoms 74 ARG HG1 74 ARG HG2 R= 4.652 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.142 E(NOE)= 1.010 ========== spectrum 1 restraint 1141 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HE22 R= 5.716 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.216 E(NOE)= 2.328 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.339 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.119 E(NOE)= 0.706 ========== spectrum 1 restraint 1372 ========== set-i-atoms 43 VAL HN set-j-atoms 43 VAL HG11 43 VAL HG12 43 VAL HG13 R= 3.725 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.115 E(NOE)= 0.657 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.742 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.242 E(NOE)= 2.933 ========== spectrum 1 restraint 1456 ========== set-i-atoms 83 ALA HN set-j-atoms 324 PRO HG1 R= 5.353 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.123 E(NOE)= 0.761 ========== spectrum 1 restraint 1483 ========== set-i-atoms 37 GLN HA set-j-atoms 37 GLN HE22 R= 5.779 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.279 E(NOE)= 3.882 ========== spectrum 1 restraint 1600 ========== set-i-atoms 13 PHE HD1 13 PHE HD2 set-j-atoms 31 LEU HG R= 4.465 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.125 E(NOE)= 0.779 ========== spectrum 1 restraint 1640 ========== set-i-atoms 18 TYR HD1 18 TYR HD2 set-j-atoms 362 LEU HB2 R= 4.960 NOE= 0.00 (- 0.00/+ 4.80) Delta= -0.160 E(NOE)= 1.285 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.037 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.197 E(NOE)= 1.931 ========== spectrum 1 restraint 1993 ========== set-i-atoms 322 THR HG21 322 THR HG22 322 THR HG23 set-j-atoms 326 GLU HG1 R= 4.620 NOE= 0.00 (- 0.00/+ 4.52) Delta= -0.100 E(NOE)= 0.502 ========== spectrum 1 restraint 2062 ========== set-i-atoms 330 GLN HA set-j-atoms 333 GLU HG1 R= 5.245 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.105 E(NOE)= 0.547 ========== spectrum 1 restraint 2118 ========== set-i-atoms 336 ARG HG1 set-j-atoms 340 ARG HN R= 5.433 NOE= 0.00 (- 0.00/+ 5.30) Delta= -0.133 E(NOE)= 0.885 ========== spectrum 1 restraint 2176 ========== set-i-atoms 345 SER HA set-j-atoms 346 LYS HE2 R= 5.481 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.101 E(NOE)= 0.515 ========== spectrum 1 restraint 2179 ========== set-i-atoms 346 LYS HB1 set-j-atoms 347 GLU HN R= 3.883 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.183 E(NOE)= 1.683 ========== spectrum 1 restraint 2296 ========== set-i-atoms 359 LEU HD21 359 LEU HD22 359 LEU HD23 set-j-atoms 381 ALA HN R= 5.591 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.111 E(NOE)= 0.619 ========== spectrum 1 restraint 2300 ========== set-i-atoms 359 LEU HD11 359 LEU HD12 359 LEU HD13 set-j-atoms 371 GLN HN R= 5.639 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.139 E(NOE)= 0.963 ========== spectrum 1 restraint 2366 ========== set-i-atoms 366 ILE HN set-j-atoms 366 ILE HD11 366 ILE HD12 366 ILE HD13 R= 3.606 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.106 E(NOE)= 0.560 ========== spectrum 1 restraint 2406 ========== set-i-atoms 370 VAL HG11 370 VAL HG12 370 VAL HG13 370 VAL HG21 370 VAL HG22 370 VAL HG23 set-j-atoms 371 GLN HB1 371 GLN HB2 R= 4.121 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.131 E(NOE)= 0.857 ========== spectrum 1 restraint 2585 ========== set-i-atoms 363 PRO HD1 set-j-atoms 366 ILE HG12 R= 5.617 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.117 E(NOE)= 0.682 ========== spectrum 1 restraint 2598 ========== set-i-atoms 349 MET HA set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.183 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.123 E(NOE)= 0.759 ========== spectrum 1 restraint 2642 ========== set-i-atoms 370 VAL HG11 370 VAL HG12 370 VAL HG13 370 VAL HG21 370 VAL HG22 370 VAL HG23 set-j-atoms 374 ARG HG1 374 ARG HG2 R= 4.613 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.103 E(NOE)= 0.527 ========== spectrum 1 restraint 2647 ========== set-i-atoms 370 VAL HG11 370 VAL HG12 370 VAL HG13 370 VAL HG21 370 VAL HG22 370 VAL HG23 set-j-atoms 374 ARG HD2 R= 4.416 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.106 E(NOE)= 0.562 ========== spectrum 1 restraint 2655 ========== set-i-atoms 384 LEU HA set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 3.373 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.163 E(NOE)= 1.334 ========== spectrum 1 restraint 2761 ========== set-i-atoms 330 GLN HA set-j-atoms 330 GLN HE22 R= 5.719 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.219 E(NOE)= 2.408 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.341 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.121 E(NOE)= 0.734 ========== spectrum 1 restraint 3010 ========== set-i-atoms 39 LEU HD21 39 LEU HD22 39 LEU HD23 set-j-atoms 353 LEU HN R= 5.717 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.217 E(NOE)= 2.348 ========== spectrum 1 restraint 3085 ========== set-i-atoms 24 PRO HG1 set-j-atoms 383 ALA HN R= 5.364 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.134 E(NOE)= 0.895 ========== spectrum 1 restraint 3115 ========== set-i-atoms 337 GLN HA set-j-atoms 337 GLN HE22 R= 5.735 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.235 E(NOE)= 2.756 ========== spectrum 1 restraint 3199 ========== set-i-atoms 338 TRP HZ2 set-j-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 R= 5.382 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.252 E(NOE)= 3.187 ========== spectrum 1 restraint 3247 ========== set-i-atoms 313 PHE HD1 313 PHE HD2 set-j-atoms 331 LEU HG R= 4.465 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.125 E(NOE)= 0.782 ========== spectrum 1 restraint 3295 ========== set-i-atoms 62 LEU HG set-j-atoms 318 TYR HE1 318 TYR HE2 R= 5.084 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.134 E(NOE)= 0.897 ========== spectrum 1 restraint 3391 ========== set-i-atoms 24 PRO HD1 set-j-atoms 25 GLN HE21 25 GLN HE22 R= 5.537 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.197 E(NOE)= 1.931 ========== spectrum 1 restraint 3613 ========== set-i-atoms 51 GLU HN set-j-atoms 51 GLU HG1 51 GLU HG2 R= 3.773 NOE= 0.00 (- 0.00/+ 3.59) Delta= -0.183 E(NOE)= 1.673 ========== spectrum 1 restraint 3822 ========== set-i-atoms 324 PRO HD1 set-j-atoms 325 GLN HE21 325 GLN HE22 R= 5.533 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.193 E(NOE)= 1.854 ========== spectrum 1 restraint 3930 ========== set-i-atoms 347 GLU HG1 347 GLU HG2 set-j-atoms 348 GLN HN R= 3.982 NOE= 0.00 (- 0.00/+ 3.87) Delta= -0.112 E(NOE)= 0.624 ========== spectrum 1 restraint 3938 ========== set-i-atoms 351 GLU HN set-j-atoms 351 GLU HG1 351 GLU HG2 R= 3.783 NOE= 0.00 (- 0.00/+ 3.59) Delta= -0.193 E(NOE)= 1.862 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 46 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 46 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 46.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.197566E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 264 overall scale = 200.0000 Number of dihedral angle restraints= 264 Number of violations greater than 5.000: 0 RMS deviation= 0.456 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.455673 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 25 N | 25 CA ) 1.401 1.458 -0.057 0.799 250.000 ( 37 CD | 37 NE2 ) 1.270 1.328 -0.058 0.842 250.000 ( 311 N | 311 CA ) 1.403 1.458 -0.055 0.766 250.000 ( 325 N | 325 CA ) 1.399 1.458 -0.059 0.867 250.000 ( 337 CD | 337 NE2 ) 1.270 1.328 -0.058 0.841 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.177797E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 CD | 10 NE | 10 HE ) 112.601 118.099 -5.498 0.460 50.000 ( 10 CZ | 10 NH1 | 10 HH12) 126.861 119.999 6.862 0.717 50.000 ( 10 HH11| 10 NH1 | 10 HH12) 110.690 120.002 -9.312 1.321 50.000 ( 11 HN | 11 N | 11 CA ) 113.888 119.237 -5.349 0.436 50.000 ( 11 CB | 11 CG | 11 HG ) 101.432 109.249 -7.817 0.931 50.000 ( 14 CZ | 14 NH1 | 14 HH12) 125.656 119.999 5.657 0.487 50.000 ( 14 HH11| 14 NH1 | 14 HH12) 114.430 120.002 -5.572 0.473 50.000 ( 36 CB | 36 CA | 36 C ) 115.137 110.109 5.028 1.925 250.000 ( 40 N | 40 CA | 40 HA ) 102.958 108.051 -5.093 0.395 50.000 ( 40 HH21| 40 NH2 | 40 HH22) 114.675 120.002 -5.327 0.432 50.000 ( 45 N | 45 CA | 45 HA ) 113.437 108.051 5.387 0.442 50.000 ( 49 CG | 49 SD | 49 CE ) 95.731 100.899 -5.168 2.034 250.000 ( 84 N | 84 CA | 84 HA ) 100.025 108.051 -8.025 0.981 50.000 ( 84 N | 84 CA | 84 CB ) 116.762 110.476 6.286 3.009 250.000 ( 89 HH11| 89 NH1 | 89 HH12) 114.148 120.002 -5.854 0.522 50.000 ( 90 HH21| 90 NH2 | 90 HH22) 114.895 120.002 -5.106 0.397 50.000 ( 310 HH11| 310 NH1 | 310 HH12) 114.222 120.002 -5.780 0.509 50.000 ( 311 HN | 311 N | 311 CA ) 113.473 119.237 -5.764 0.506 50.000 ( 311 CB | 311 CG | 311 HG ) 101.863 109.249 -7.386 0.831 50.000 ( 339 CG | 339 CD2 | 339 HD22) 102.646 109.473 -6.826 0.710 50.000 ( 346 CA | 346 CB | 346 HB1 ) 103.432 109.283 -5.851 0.521 50.000 ( 346 C | 347 N | 347 HN ) 114.118 119.249 -5.131 0.401 50.000 ( 349 CG | 349 SD | 349 CE ) 95.810 100.899 -5.089 1.972 250.000 ( 353 CB | 353 CA | 353 C ) 116.163 110.109 6.053 2.790 250.000 ( 362 CA | 362 CB | 362 HB2 ) 102.228 109.283 -7.055 0.758 50.000 ( 371 CB | 371 CG | 371 CD ) 117.894 112.594 5.300 2.139 250.000 ( 374 CD | 374 NE | 374 HE ) 112.993 118.099 -5.105 0.397 50.000 ( 374 HH21| 374 NH2 | 374 HH22) 113.694 120.002 -6.307 0.606 50.000 ( 384 N | 384 CA | 384 HA ) 100.445 108.051 -7.606 0.881 50.000 ( 384 N | 384 CA | 384 CB ) 116.361 110.476 5.884 2.637 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 30 RMS deviation= 1.178 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.17781 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 30.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) -174.901 180.000 -5.099 0.792 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) -174.872 180.000 -5.128 0.801 100.000 0 ( 24 CA | 24 C | 25 N | 25 CA ) -174.678 180.000 -5.322 0.863 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 174.113 180.000 5.887 1.056 100.000 0 ( 26 CA | 26 C | 27 N | 27 CA ) 174.184 180.000 5.816 1.030 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 172.802 180.000 7.198 1.578 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) 174.445 180.000 5.555 0.940 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 172.924 180.000 7.076 1.525 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -169.778 180.000 -10.222 3.183 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) 174.007 180.000 5.993 1.094 100.000 0 ( 304 CA | 304 C | 305 N | 305 CA ) -174.091 180.000 -5.909 1.064 100.000 0 ( 323 CA | 323 C | 324 N | 324 CA ) -173.975 180.000 -6.025 1.106 100.000 0 ( 324 CA | 324 C | 325 N | 325 CA ) -174.992 180.000 -5.008 0.764 100.000 0 ( 326 CA | 326 C | 327 N | 327 CA ) 173.375 180.000 6.625 1.337 100.000 0 ( 349 CA | 349 C | 350 N | 350 CA ) 171.996 180.000 8.004 1.951 100.000 0 ( 353 CA | 353 C | 354 N | 354 CA ) 172.345 180.000 7.655 1.785 100.000 0 ( 385 CA | 385 C | 386 N | 386 CA ) 173.226 180.000 6.774 1.398 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 17 RMS deviation= 1.160 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.16033 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 17.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7192 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7192 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 16465 exclusions, 7575 interactions(1-4) and 8890 GB exclusions NBONDS: found 364968 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6764.000 grad(E)=2.952 E(BOND)=79.458 E(ANGL)=320.447 | | E(DIHE)=820.109 E(IMPR)=89.211 E(VDW )=-845.782 E(ELEC)=-7310.078 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=79.294 | | 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 | ------------------------------------------------------------------------------- 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: 2941 atoms have been selected out of 7192 ASSFIL: file /u/francis/znf42/9valid/160b-dup/refined_input/refined_8.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= 7192 current= 0 HEAP: maximum use= 3125218 current use= 822672 X-PLOR: total CPU time= 1510.8500 s X-PLOR: entry time at 16:24:01 21-Dec-05 X-PLOR: exit time at 16:49:12 21-Dec-05