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 16:22:52 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_4.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_4.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_4.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_4.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_4.p" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -5207.2 COOR>REMARK E-NOE_restraints: 198.858 COOR>REMARK E-CDIH_restraints: 9.50153 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 3.128697E-02 COOR>REMARK RMS-CDIH_restraints: 0.768604 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 4 20 69 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 16:11:11 created by user: COOR>ATOM 1 HA1 GLY 1 3.335 -4.238 -0.390 1.00 38.52 COOR>ATOM 2 HA2 GLY 1 2.802 -2.894 -1.389 1.00 38.52 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 19:28:14 $ X-PLOR>!$RCSfile: waterrefine4.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 53.049000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 1.132000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 25.610000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -28.570000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 7.388000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -42.001000 X-PLOR>evaluate ($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= 3064(MAXA= 36000) NBOND= 3053(MAXB= 36000) NTHETA= 5426(MAXT= 36000) NGRP= 231(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= 3712(MAXA= 36000) NBOND= 3485(MAXB= 36000) NTHETA= 5642(MAXT= 36000) NGRP= 447(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= 3109(MAXA= 36000) NBOND= 3083(MAXB= 36000) NTHETA= 5441(MAXT= 36000) NGRP= 246(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= 3757(MAXA= 36000) NBOND= 3515(MAXB= 36000) NTHETA= 5657(MAXT= 36000) NGRP= 462(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= 3109(MAXA= 36000) NBOND= 3083(MAXB= 36000) NTHETA= 5441(MAXT= 36000) NGRP= 246(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= 3757(MAXA= 36000) NBOND= 3515(MAXB= 36000) NTHETA= 5657(MAXT= 36000) NGRP= 462(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= 3190(MAXA= 36000) NBOND= 3137(MAXB= 36000) NTHETA= 5468(MAXT= 36000) NGRP= 273(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= 3838(MAXA= 36000) NBOND= 3569(MAXB= 36000) NTHETA= 5684(MAXT= 36000) NGRP= 489(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= 3367(MAXA= 36000) NBOND= 3255(MAXB= 36000) NTHETA= 5527(MAXT= 36000) NGRP= 332(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= 4015(MAXA= 36000) NBOND= 3687(MAXB= 36000) NTHETA= 5743(MAXT= 36000) NGRP= 548(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= 3394(MAXA= 36000) NBOND= 3273(MAXB= 36000) NTHETA= 5536(MAXT= 36000) NGRP= 341(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= 4042(MAXA= 36000) NBOND= 3705(MAXB= 36000) NTHETA= 5752(MAXT= 36000) NGRP= 557(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= 3394(MAXA= 36000) NBOND= 3273(MAXB= 36000) NTHETA= 5536(MAXT= 36000) NGRP= 341(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= 4042(MAXA= 36000) NBOND= 3705(MAXB= 36000) NTHETA= 5752(MAXT= 36000) NGRP= 557(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= 3406(MAXA= 36000) NBOND= 3281(MAXB= 36000) NTHETA= 5540(MAXT= 36000) NGRP= 345(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= 4054(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 5756(MAXT= 36000) NGRP= 561(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= 3415(MAXA= 36000) NBOND= 3287(MAXB= 36000) NTHETA= 5543(MAXT= 36000) NGRP= 348(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= 4063(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 5759(MAXT= 36000) NGRP= 564(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= 3415(MAXA= 36000) NBOND= 3287(MAXB= 36000) NTHETA= 5543(MAXT= 36000) NGRP= 348(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= 4063(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 5759(MAXT= 36000) NGRP= 564(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= 3415(MAXA= 36000) NBOND= 3287(MAXB= 36000) NTHETA= 5543(MAXT= 36000) NGRP= 348(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= 4063(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 5759(MAXT= 36000) NGRP= 564(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= 3445(MAXA= 36000) NBOND= 3307(MAXB= 36000) NTHETA= 5553(MAXT= 36000) NGRP= 358(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= 4093(MAXA= 36000) NBOND= 3739(MAXB= 36000) NTHETA= 5769(MAXT= 36000) NGRP= 574(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= 3478(MAXA= 36000) NBOND= 3329(MAXB= 36000) NTHETA= 5564(MAXT= 36000) NGRP= 369(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= 4126(MAXA= 36000) NBOND= 3761(MAXB= 36000) NTHETA= 5780(MAXT= 36000) NGRP= 585(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= 3478(MAXA= 36000) NBOND= 3329(MAXB= 36000) NTHETA= 5564(MAXT= 36000) NGRP= 369(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= 4126(MAXA= 36000) NBOND= 3761(MAXB= 36000) NTHETA= 5780(MAXT= 36000) NGRP= 585(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= 3481(MAXA= 36000) NBOND= 3331(MAXB= 36000) NTHETA= 5565(MAXT= 36000) NGRP= 370(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= 4129(MAXA= 36000) NBOND= 3763(MAXB= 36000) NTHETA= 5781(MAXT= 36000) NGRP= 586(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= 3664(MAXA= 36000) NBOND= 3453(MAXB= 36000) NTHETA= 5626(MAXT= 36000) NGRP= 431(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= 4312(MAXA= 36000) NBOND= 3885(MAXB= 36000) NTHETA= 5842(MAXT= 36000) NGRP= 647(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= 3874(MAXA= 36000) NBOND= 3593(MAXB= 36000) NTHETA= 5696(MAXT= 36000) NGRP= 501(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= 4522(MAXA= 36000) NBOND= 4025(MAXB= 36000) NTHETA= 5912(MAXT= 36000) NGRP= 717(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= 3931(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 5715(MAXT= 36000) NGRP= 520(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= 4579(MAXA= 36000) NBOND= 4063(MAXB= 36000) NTHETA= 5931(MAXT= 36000) NGRP= 736(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= 4081(MAXA= 36000) NBOND= 3731(MAXB= 36000) NTHETA= 5765(MAXT= 36000) NGRP= 570(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= 4729(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 5981(MAXT= 36000) NGRP= 786(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= 4270(MAXA= 36000) NBOND= 3857(MAXB= 36000) NTHETA= 5828(MAXT= 36000) NGRP= 633(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= 4918(MAXA= 36000) NBOND= 4289(MAXB= 36000) NTHETA= 6044(MAXT= 36000) NGRP= 849(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= 4411(MAXA= 36000) NBOND= 3951(MAXB= 36000) NTHETA= 5875(MAXT= 36000) NGRP= 680(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= 5059(MAXA= 36000) NBOND= 4383(MAXB= 36000) NTHETA= 6091(MAXT= 36000) NGRP= 896(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= 4735(MAXA= 36000) NBOND= 4167(MAXB= 36000) NTHETA= 5983(MAXT= 36000) NGRP= 788(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= 5383(MAXA= 36000) NBOND= 4599(MAXB= 36000) NTHETA= 6199(MAXT= 36000) NGRP= 1004(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= 4903(MAXA= 36000) NBOND= 4279(MAXB= 36000) NTHETA= 6039(MAXT= 36000) NGRP= 844(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= 5551(MAXA= 36000) NBOND= 4711(MAXB= 36000) NTHETA= 6255(MAXT= 36000) NGRP= 1060(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= 4921(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 6045(MAXT= 36000) NGRP= 850(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= 5569(MAXA= 36000) NBOND= 4723(MAXB= 36000) NTHETA= 6261(MAXT= 36000) NGRP= 1066(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= 4921(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 6045(MAXT= 36000) NGRP= 850(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= 5569(MAXA= 36000) NBOND= 4723(MAXB= 36000) NTHETA= 6261(MAXT= 36000) NGRP= 1066(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= 4999(MAXA= 36000) NBOND= 4343(MAXB= 36000) NTHETA= 6071(MAXT= 36000) NGRP= 876(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= 5647(MAXA= 36000) NBOND= 4775(MAXB= 36000) NTHETA= 6287(MAXT= 36000) NGRP= 1092(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= 5251(MAXA= 36000) NBOND= 4511(MAXB= 36000) NTHETA= 6155(MAXT= 36000) NGRP= 960(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= 5899(MAXA= 36000) NBOND= 4943(MAXB= 36000) NTHETA= 6371(MAXT= 36000) NGRP= 1176(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= 5308(MAXA= 36000) NBOND= 4549(MAXB= 36000) NTHETA= 6174(MAXT= 36000) NGRP= 979(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= 5956(MAXA= 36000) NBOND= 4981(MAXB= 36000) NTHETA= 6390(MAXT= 36000) NGRP= 1195(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= 5317(MAXA= 36000) NBOND= 4555(MAXB= 36000) NTHETA= 6177(MAXT= 36000) NGRP= 982(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= 5965(MAXA= 36000) NBOND= 4987(MAXB= 36000) NTHETA= 6393(MAXT= 36000) NGRP= 1198(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= 5569(MAXA= 36000) NBOND= 4723(MAXB= 36000) NTHETA= 6261(MAXT= 36000) NGRP= 1066(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= 6217(MAXA= 36000) NBOND= 5155(MAXB= 36000) NTHETA= 6477(MAXT= 36000) NGRP= 1282(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= 5629(MAXA= 36000) NBOND= 4763(MAXB= 36000) NTHETA= 6281(MAXT= 36000) NGRP= 1086(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= 6277(MAXA= 36000) NBOND= 5195(MAXB= 36000) NTHETA= 6497(MAXT= 36000) NGRP= 1302(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= 5764(MAXA= 36000) NBOND= 4853(MAXB= 36000) NTHETA= 6326(MAXT= 36000) NGRP= 1131(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= 6412(MAXA= 36000) NBOND= 5285(MAXB= 36000) NTHETA= 6542(MAXT= 36000) NGRP= 1347(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= 5911(MAXA= 36000) NBOND= 4951(MAXB= 36000) NTHETA= 6375(MAXT= 36000) NGRP= 1180(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= 6559(MAXA= 36000) NBOND= 5383(MAXB= 36000) NTHETA= 6591(MAXT= 36000) NGRP= 1396(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= 6076(MAXA= 36000) NBOND= 5061(MAXB= 36000) NTHETA= 6430(MAXT= 36000) NGRP= 1235(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= 6724(MAXA= 36000) NBOND= 5493(MAXB= 36000) NTHETA= 6646(MAXT= 36000) NGRP= 1451(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= 6112(MAXA= 36000) NBOND= 5085(MAXB= 36000) NTHETA= 6442(MAXT= 36000) NGRP= 1247(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6289(MAXA= 36000) NBOND= 5203(MAXB= 36000) NTHETA= 6501(MAXT= 36000) NGRP= 1306(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= 6937(MAXA= 36000) NBOND= 5635(MAXB= 36000) NTHETA= 6717(MAXT= 36000) NGRP= 1522(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= 6382(MAXA= 36000) NBOND= 5265(MAXB= 36000) NTHETA= 6532(MAXT= 36000) NGRP= 1337(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= 7030(MAXA= 36000) NBOND= 5697(MAXB= 36000) NTHETA= 6748(MAXT= 36000) NGRP= 1553(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= 6553(MAXA= 36000) NBOND= 5379(MAXB= 36000) NTHETA= 6589(MAXT= 36000) NGRP= 1394(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= 7201(MAXA= 36000) NBOND= 5811(MAXB= 36000) NTHETA= 6805(MAXT= 36000) NGRP= 1610(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= 6748(MAXA= 36000) NBOND= 5509(MAXB= 36000) NTHETA= 6654(MAXT= 36000) NGRP= 1459(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= 7396(MAXA= 36000) NBOND= 5941(MAXB= 36000) NTHETA= 6870(MAXT= 36000) NGRP= 1675(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= 6805(MAXA= 36000) NBOND= 5547(MAXB= 36000) NTHETA= 6673(MAXT= 36000) NGRP= 1478(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= 7453(MAXA= 36000) NBOND= 5979(MAXB= 36000) NTHETA= 6889(MAXT= 36000) NGRP= 1694(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= 6805(MAXA= 36000) NBOND= 5547(MAXB= 36000) NTHETA= 6673(MAXT= 36000) NGRP= 1478(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= 7453(MAXA= 36000) NBOND= 5979(MAXB= 36000) NTHETA= 6889(MAXT= 36000) NGRP= 1694(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= 6805(MAXA= 36000) NBOND= 5547(MAXB= 36000) NTHETA= 6673(MAXT= 36000) NGRP= 1478(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= 7453(MAXA= 36000) NBOND= 5979(MAXB= 36000) NTHETA= 6889(MAXT= 36000) NGRP= 1694(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= 6817(MAXA= 36000) NBOND= 5555(MAXB= 36000) NTHETA= 6677(MAXT= 36000) NGRP= 1482(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= 7465(MAXA= 36000) NBOND= 5987(MAXB= 36000) NTHETA= 6893(MAXT= 36000) NGRP= 1698(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= 6817(MAXA= 36000) NBOND= 5555(MAXB= 36000) NTHETA= 6677(MAXT= 36000) NGRP= 1482(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= 7465(MAXA= 36000) NBOND= 5987(MAXB= 36000) NTHETA= 6893(MAXT= 36000) NGRP= 1698(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= 6817(MAXA= 36000) NBOND= 5555(MAXB= 36000) NTHETA= 6677(MAXT= 36000) NGRP= 1482(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= 7465(MAXA= 36000) NBOND= 5987(MAXB= 36000) NTHETA= 6893(MAXT= 36000) NGRP= 1698(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= 6838(MAXA= 36000) NBOND= 5569(MAXB= 36000) NTHETA= 6684(MAXT= 36000) NGRP= 1489(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= 7486(MAXA= 36000) NBOND= 6001(MAXB= 36000) NTHETA= 6900(MAXT= 36000) NGRP= 1705(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= 6979(MAXA= 36000) NBOND= 5663(MAXB= 36000) NTHETA= 6731(MAXT= 36000) NGRP= 1536(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= 7627(MAXA= 36000) NBOND= 6095(MAXB= 36000) NTHETA= 6947(MAXT= 36000) NGRP= 1752(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= 6985(MAXA= 36000) NBOND= 5667(MAXB= 36000) NTHETA= 6733(MAXT= 36000) NGRP= 1538(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= 7633(MAXA= 36000) NBOND= 6099(MAXB= 36000) NTHETA= 6949(MAXT= 36000) NGRP= 1754(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= 6985(MAXA= 36000) NBOND= 5667(MAXB= 36000) NTHETA= 6733(MAXT= 36000) NGRP= 1538(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= 7633(MAXA= 36000) NBOND= 6099(MAXB= 36000) NTHETA= 6949(MAXT= 36000) NGRP= 1754(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= 7036(MAXA= 36000) NBOND= 5701(MAXB= 36000) NTHETA= 6750(MAXT= 36000) NGRP= 1555(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= 7684(MAXA= 36000) NBOND= 6133(MAXB= 36000) NTHETA= 6966(MAXT= 36000) NGRP= 1771(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= 7204(MAXA= 36000) NBOND= 5813(MAXB= 36000) NTHETA= 6806(MAXT= 36000) NGRP= 1611(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= 7852(MAXA= 36000) NBOND= 6245(MAXB= 36000) NTHETA= 7022(MAXT= 36000) NGRP= 1827(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= 7213(MAXA= 36000) NBOND= 5819(MAXB= 36000) NTHETA= 6809(MAXT= 36000) NGRP= 1614(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= 7861(MAXA= 36000) NBOND= 6251(MAXB= 36000) NTHETA= 7025(MAXT= 36000) NGRP= 1830(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= 7213(MAXA= 36000) NBOND= 5819(MAXB= 36000) NTHETA= 6809(MAXT= 36000) NGRP= 1614(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= 7861(MAXA= 36000) NBOND= 6251(MAXB= 36000) NTHETA= 7025(MAXT= 36000) NGRP= 1830(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= 7213(MAXA= 36000) NBOND= 5819(MAXB= 36000) NTHETA= 6809(MAXT= 36000) NGRP= 1614(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= 7861(MAXA= 36000) NBOND= 6251(MAXB= 36000) NTHETA= 7025(MAXT= 36000) NGRP= 1830(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= 7360(MAXA= 36000) NBOND= 5917(MAXB= 36000) NTHETA= 6858(MAXT= 36000) NGRP= 1663(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= 8008(MAXA= 36000) NBOND= 6349(MAXB= 36000) NTHETA= 7074(MAXT= 36000) NGRP= 1879(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= 7360(MAXA= 36000) NBOND= 5917(MAXB= 36000) NTHETA= 6858(MAXT= 36000) NGRP= 1663(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= 7360(MAXA= 36000) NBOND= 5917(MAXB= 36000) NTHETA= 6858(MAXT= 36000) NGRP= 1663(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 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 3 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 6 atoms have been selected out of 7360 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 7360 SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 7360 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 7360 SELRPN> (segi " " and resi 306 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 319 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 319 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 323 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 324 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 338 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 341 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 344 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 344 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 361 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi #397 and name n ) SELRPN: 0 atoms have been selected out of 7360 %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 7360 %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 7360 %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 7360 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 7360 %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 7360 %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 7360 %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 7360 force-constant= 1 -37 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi -1 and name c ) SELRPN: 0 atoms have been selected out of 7360 %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 7360 %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 7360 %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 7360 %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 7360 SELRPN> (segi " " and resi 365 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 373 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 375 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 377 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 378 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7360 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7360 SELRPN> (segi " " and resi 389 and name n ) SELRPN: 1 atoms have been selected out of 7360 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4419 atoms have been selected out of 7360 SELRPN: 4419 atoms have been selected out of 7360 SELRPN: 4419 atoms have been selected out of 7360 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 7360 SELRPN: 2941 atoms have been selected out of 7360 SELRPN: 2941 atoms have been selected out of 7360 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 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 7360 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 13257 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20884 exclusions, 7575 interactions(1-4) and 13309 GB exclusions NBONDS: found 784098 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15164.854 grad(E)=10.056 E(BOND)=3.032 E(ANGL)=6.703 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=873.770 E(ELEC)=-17406.510 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15255.828 grad(E)=8.768 E(BOND)=6.649 E(ANGL)=11.953 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=865.593 E(ELEC)=-17498.175 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-15443.086 grad(E)=7.802 E(BOND)=117.767 E(ANGL)=169.290 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=830.024 E(ELEC)=-17918.319 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15650.578 grad(E)=6.275 E(BOND)=273.005 E(ANGL)=74.334 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=802.260 E(ELEC)=-18158.329 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-15739.504 grad(E)=6.754 E(BOND)=560.546 E(ANGL)=17.250 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=772.171 E(ELEC)=-18447.623 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-16028.914 grad(E)=6.188 E(BOND)=611.368 E(ANGL)=20.635 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=773.225 E(ELEC)=-18792.294 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-16214.304 grad(E)=8.547 E(BOND)=990.381 E(ANGL)=48.087 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=794.626 E(ELEC)=-19405.549 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-16679.687 grad(E)=11.354 E(BOND)=810.234 E(ANGL)=119.390 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=855.076 E(ELEC)=-19822.539 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16679.823 grad(E)=11.201 E(BOND)=810.352 E(ANGL)=113.980 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=853.392 E(ELEC)=-19815.699 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-17169.729 grad(E)=9.122 E(BOND)=775.650 E(ANGL)=107.169 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=917.996 E(ELEC)=-20328.695 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-17172.312 grad(E)=8.678 E(BOND)=766.834 E(ANGL)=87.137 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=911.208 E(ELEC)=-20295.644 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-17362.515 grad(E)=7.043 E(BOND)=468.276 E(ANGL)=60.667 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=895.879 E(ELEC)=-20145.489 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-17368.411 grad(E)=6.302 E(BOND)=499.760 E(ANGL)=43.776 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=897.762 E(ELEC)=-20167.861 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-17458.566 grad(E)=5.505 E(BOND)=390.309 E(ANGL)=21.776 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=893.177 E(ELEC)=-20121.979 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17478.478 grad(E)=6.071 E(BOND)=332.934 E(ANGL)=28.120 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=890.374 E(ELEC)=-20088.058 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17555.690 grad(E)=6.477 E(BOND)=251.082 E(ANGL)=122.316 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=872.786 E(ELEC)=-20160.025 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-17557.801 grad(E)=6.055 E(BOND)=260.172 E(ANGL)=98.841 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=874.958 E(ELEC)=-20149.925 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17683.049 grad(E)=5.762 E(BOND)=198.199 E(ANGL)=90.171 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=866.847 E(ELEC)=-20196.417 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-17793.238 grad(E)=7.192 E(BOND)=193.587 E(ANGL)=86.014 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=864.126 E(ELEC)=-20295.116 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-18074.765 grad(E)=7.353 E(BOND)=354.807 E(ANGL)=54.802 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=837.096 E(ELEC)=-20679.621 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-18086.134 grad(E)=8.141 E(BOND)=423.189 E(ANGL)=71.574 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=836.041 E(ELEC)=-20775.090 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-18085.147 grad(E)=9.805 E(BOND)=949.342 E(ANGL)=139.732 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=809.070 E(ELEC)=-21341.443 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-18234.590 grad(E)=5.609 E(BOND)=622.103 E(ANGL)=26.653 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=817.262 E(ELEC)=-21058.759 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-18284.241 grad(E)=5.298 E(BOND)=553.444 E(ANGL)=24.393 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=814.227 E(ELEC)=-21034.456 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-18330.285 grad(E)=5.976 E(BOND)=452.543 E(ANGL)=31.124 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=808.482 E(ELEC)=-20980.585 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | 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 784453 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-18393.706 grad(E)=7.106 E(BOND)=396.467 E(ANGL)=98.354 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=826.177 E(ELEC)=-21072.856 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-18402.948 grad(E)=6.072 E(BOND)=406.000 E(ANGL)=61.004 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=820.837 E(ELEC)=-21048.941 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-18495.231 grad(E)=6.171 E(BOND)=376.974 E(ANGL)=81.154 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=850.858 E(ELEC)=-21162.368 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-18508.345 grad(E)=6.877 E(BOND)=384.986 E(ANGL)=105.068 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=872.703 E(ELEC)=-21229.253 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-18587.581 grad(E)=6.108 E(BOND)=340.190 E(ANGL)=40.500 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=895.244 E(ELEC)=-21221.666 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-18591.503 grad(E)=5.597 E(BOND)=345.137 E(ANGL)=37.430 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=890.811 E(ELEC)=-21223.033 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-18647.685 grad(E)=5.291 E(BOND)=355.173 E(ANGL)=31.986 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=898.602 E(ELEC)=-21291.598 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-18732.549 grad(E)=6.605 E(BOND)=468.096 E(ANGL)=62.780 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=936.982 E(ELEC)=-21558.558 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-18770.907 grad(E)=8.253 E(BOND)=698.328 E(ANGL)=100.997 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=991.692 E(ELEC)=-21920.076 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-18820.513 grad(E)=6.098 E(BOND)=573.919 E(ANGL)=50.705 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=964.433 E(ELEC)=-21767.720 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-18918.098 grad(E)=5.577 E(BOND)=474.530 E(ANGL)=32.315 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=979.616 E(ELEC)=-21762.710 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-18937.951 grad(E)=6.455 E(BOND)=429.655 E(ANGL)=42.113 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=991.275 E(ELEC)=-21759.146 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | 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 785046 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-19027.737 grad(E)=6.385 E(BOND)=401.971 E(ANGL)=70.694 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=1029.186 E(ELEC)=-21887.738 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-19037.280 grad(E)=5.605 E(BOND)=396.608 E(ANGL)=46.811 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=1019.558 E(ELEC)=-21858.408 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-19097.420 grad(E)=5.251 E(BOND)=338.714 E(ANGL)=52.721 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=1011.226 E(ELEC)=-21858.232 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | 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 | ------------------------------------------------------------------------------- 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 7360 X-PLOR> vector do (refx=x) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (refy=y) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (refz=z) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2950 atoms have been selected out of 7360 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 7360 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 7360 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 7360 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 7360 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 7360 SELRPN: 0 atoms have been selected out of 7360 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 22080 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20884 exclusions, 7575 interactions(1-4) and 13309 GB exclusions NBONDS: found 785045 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 =-19097.420 grad(E)=5.251 E(BOND)=338.714 E(ANGL)=52.721 | | E(DIHE)=1149.773 E(IMPR)=0.018 E(VDW )=1011.226 E(ELEC)=-21858.232 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=198.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-19107.228 grad(E)=5.053 E(BOND)=338.440 E(ANGL)=51.935 | | E(DIHE)=1149.473 E(IMPR)=0.018 E(VDW )=1007.739 E(ELEC)=-21861.564 | | E(HARM)=0.001 E(CDIH)=8.962 E(NCS )=0.000 E(NOE )=197.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-19178.225 grad(E)=3.819 E(BOND)=348.443 E(ANGL)=47.818 | | E(DIHE)=1146.791 E(IMPR)=0.087 E(VDW )=976.864 E(ELEC)=-21891.537 | | E(HARM)=0.115 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=188.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-19228.296 grad(E)=5.274 E(BOND)=422.321 E(ANGL)=53.691 | | E(DIHE)=1142.098 E(IMPR)=0.517 E(VDW )=923.836 E(ELEC)=-21945.085 | | E(HARM)=0.786 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=171.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19432.698 grad(E)=3.861 E(BOND)=447.012 E(ANGL)=71.360 | | E(DIHE)=1134.460 E(IMPR)=3.598 E(VDW )=834.692 E(ELEC)=-22064.307 | | E(HARM)=3.382 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=134.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-19533.619 grad(E)=6.123 E(BOND)=582.655 E(ANGL)=128.083 | | E(DIHE)=1125.235 E(IMPR)=12.400 E(VDW )=731.205 E(ELEC)=-22223.720 | | E(HARM)=10.898 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=93.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-19663.726 grad(E)=8.982 E(BOND)=665.186 E(ANGL)=284.384 | | E(DIHE)=1111.917 E(IMPR)=45.215 E(VDW )=596.355 E(ELEC)=-22464.828 | | E(HARM)=37.612 E(CDIH)=15.297 E(NCS )=0.000 E(NOE )=45.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0003 ----------------------- | Etotal =-19729.552 grad(E)=5.281 E(BOND)=556.776 E(ANGL)=211.570 | | E(DIHE)=1116.260 E(IMPR)=30.887 E(VDW )=639.596 E(ELEC)=-22377.740 | | E(HARM)=25.603 E(CDIH)=7.992 E(NCS )=0.000 E(NOE )=59.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-19877.055 grad(E)=4.080 E(BOND)=460.682 E(ANGL)=251.789 | | E(DIHE)=1108.453 E(IMPR)=45.600 E(VDW )=590.379 E(ELEC)=-22425.372 | | E(HARM)=39.824 E(CDIH)=7.602 E(NCS )=0.000 E(NOE )=43.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-19877.616 grad(E)=4.296 E(BOND)=461.257 E(ANGL)=255.510 | | E(DIHE)=1107.971 E(IMPR)=46.675 E(VDW )=587.486 E(ELEC)=-22428.457 | | E(HARM)=40.919 E(CDIH)=7.895 E(NCS )=0.000 E(NOE )=43.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-19976.087 grad(E)=3.776 E(BOND)=410.724 E(ANGL)=265.707 | | E(DIHE)=1103.492 E(IMPR)=51.183 E(VDW )=567.059 E(ELEC)=-22465.514 | | E(HARM)=50.316 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=37.650 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-19976.178 grad(E)=3.881 E(BOND)=411.568 E(ANGL)=266.382 | | E(DIHE)=1103.361 E(IMPR)=51.337 E(VDW )=566.469 E(ELEC)=-22466.672 | | E(HARM)=50.648 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=37.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-20070.890 grad(E)=3.221 E(BOND)=381.102 E(ANGL)=241.162 | | E(DIHE)=1101.442 E(IMPR)=50.126 E(VDW )=550.797 E(ELEC)=-22494.064 | | E(HARM)=58.552 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=37.759 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-20073.854 grad(E)=3.758 E(BOND)=387.564 E(ANGL)=238.487 | | E(DIHE)=1101.197 E(IMPR)=49.995 E(VDW )=547.825 E(ELEC)=-22499.800 | | E(HARM)=60.474 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=37.938 | | 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= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-20153.118 grad(E)=4.061 E(BOND)=392.833 E(ANGL)=210.490 | | E(DIHE)=1101.443 E(IMPR)=46.455 E(VDW )=532.956 E(ELEC)=-22555.258 | | E(HARM)=72.682 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=40.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-20155.229 grad(E)=3.466 E(BOND)=382.414 E(ANGL)=212.096 | | E(DIHE)=1101.320 E(IMPR)=46.821 E(VDW )=534.767 E(ELEC)=-22547.523 | | E(HARM)=70.752 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=40.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-20235.864 grad(E)=3.275 E(BOND)=400.395 E(ANGL)=203.837 | | E(DIHE)=1101.800 E(IMPR)=44.170 E(VDW )=529.746 E(ELEC)=-22643.544 | | E(HARM)=82.106 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=41.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-20237.597 grad(E)=3.767 E(BOND)=411.799 E(ANGL)=204.740 | | E(DIHE)=1101.934 E(IMPR)=43.868 E(VDW )=529.156 E(ELEC)=-22659.842 | | E(HARM)=84.279 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=42.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-20321.913 grad(E)=3.050 E(BOND)=437.928 E(ANGL)=194.641 | | E(DIHE)=1101.982 E(IMPR)=43.030 E(VDW )=522.276 E(ELEC)=-22770.590 | | E(HARM)=101.275 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=43.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-20321.978 grad(E)=3.133 E(BOND)=440.418 E(ANGL)=194.739 | | E(DIHE)=1101.989 E(IMPR)=43.036 E(VDW )=522.139 E(ELEC)=-22773.762 | | E(HARM)=101.815 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=43.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-20377.104 grad(E)=3.365 E(BOND)=455.988 E(ANGL)=183.252 | | E(DIHE)=1099.474 E(IMPR)=43.804 E(VDW )=518.921 E(ELEC)=-22840.896 | | E(HARM)=116.540 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=43.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-20377.178 grad(E)=3.250 E(BOND)=453.854 E(ANGL)=183.389 | | E(DIHE)=1099.560 E(IMPR)=43.762 E(VDW )=518.996 E(ELEC)=-22838.526 | | E(HARM)=115.983 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=43.024 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-20450.770 grad(E)=2.775 E(BOND)=449.967 E(ANGL)=183.063 | | E(DIHE)=1096.072 E(IMPR)=45.833 E(VDW )=518.477 E(ELEC)=-22920.046 | | E(HARM)=132.314 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=41.220 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-20460.041 grad(E)=3.769 E(BOND)=467.348 E(ANGL)=187.906 | | E(DIHE)=1094.481 E(IMPR)=47.163 E(VDW )=519.022 E(ELEC)=-22961.193 | | E(HARM)=141.405 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=40.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-20544.453 grad(E)=3.402 E(BOND)=448.940 E(ANGL)=198.733 | | E(DIHE)=1090.664 E(IMPR)=51.818 E(VDW )=518.539 E(ELEC)=-23068.223 | | E(HARM)=171.256 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=38.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-20544.466 grad(E)=3.442 E(BOND)=449.462 E(ANGL)=199.054 | | E(DIHE)=1090.624 E(IMPR)=51.887 E(VDW )=518.563 E(ELEC)=-23069.590 | | E(HARM)=171.672 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=38.467 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-20607.313 grad(E)=3.412 E(BOND)=420.043 E(ANGL)=203.610 | | E(DIHE)=1087.025 E(IMPR)=54.928 E(VDW )=517.460 E(ELEC)=-23127.682 | | E(HARM)=198.117 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=35.678 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-20607.678 grad(E)=3.182 E(BOND)=418.448 E(ANGL)=202.530 | | E(DIHE)=1087.259 E(IMPR)=54.686 E(VDW )=517.428 E(ELEC)=-23123.567 | | E(HARM)=196.123 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=35.844 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-20667.573 grad(E)=2.740 E(BOND)=400.528 E(ANGL)=209.224 | | E(DIHE)=1085.691 E(IMPR)=56.494 E(VDW )=519.527 E(ELEC)=-23191.357 | | E(HARM)=216.123 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=34.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-20668.651 grad(E)=3.081 E(BOND)=403.942 E(ANGL)=211.450 | | E(DIHE)=1085.475 E(IMPR)=56.821 E(VDW )=520.026 E(ELEC)=-23201.736 | | E(HARM)=219.387 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=33.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-20723.183 grad(E)=3.270 E(BOND)=407.006 E(ANGL)=212.664 | | E(DIHE)=1084.856 E(IMPR)=58.289 E(VDW )=529.413 E(ELEC)=-23291.128 | | E(HARM)=241.157 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=32.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-20723.410 grad(E)=3.073 E(BOND)=404.088 E(ANGL)=212.082 | | E(DIHE)=1084.877 E(IMPR)=58.172 E(VDW )=528.774 E(ELEC)=-23285.687 | | E(HARM)=239.749 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=32.880 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-20786.131 grad(E)=2.716 E(BOND)=412.646 E(ANGL)=203.874 | | E(DIHE)=1083.188 E(IMPR)=59.550 E(VDW )=532.321 E(ELEC)=-23373.616 | | E(HARM)=261.275 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=31.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-20787.391 grad(E)=3.102 E(BOND)=420.255 E(ANGL)=204.235 | | E(DIHE)=1082.981 E(IMPR)=59.879 E(VDW )=533.137 E(ELEC)=-23388.061 | | E(HARM)=265.068 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=31.698 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 785461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-20844.503 grad(E)=3.133 E(BOND)=461.154 E(ANGL)=214.646 | | E(DIHE)=1081.996 E(IMPR)=63.244 E(VDW )=534.218 E(ELEC)=-23529.011 | | E(HARM)=292.239 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=31.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-20845.120 grad(E)=2.839 E(BOND)=453.006 E(ANGL)=212.673 | | E(DIHE)=1082.057 E(IMPR)=62.869 E(VDW )=533.971 E(ELEC)=-23515.765 | | E(HARM)=289.527 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=31.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-20888.679 grad(E)=2.937 E(BOND)=475.610 E(ANGL)=221.987 | | E(DIHE)=1081.086 E(IMPR)=66.127 E(VDW )=537.575 E(ELEC)=-23616.202 | | E(HARM)=310.431 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=32.022 | | 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= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-20889.185 grad(E)=2.642 E(BOND)=469.627 E(ANGL)=220.510 | | E(DIHE)=1081.171 E(IMPR)=65.779 E(VDW )=537.145 E(ELEC)=-23606.447 | | E(HARM)=308.305 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=31.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-20938.180 grad(E)=2.274 E(BOND)=464.104 E(ANGL)=220.816 | | E(DIHE)=1078.848 E(IMPR)=68.342 E(VDW )=535.750 E(ELEC)=-23664.445 | | E(HARM)=325.575 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=31.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-20942.215 grad(E)=2.970 E(BOND)=472.894 E(ANGL)=223.066 | | E(DIHE)=1077.994 E(IMPR)=69.446 E(VDW )=535.586 E(ELEC)=-23686.736 | | E(HARM)=332.590 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=31.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 22080 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21274.805 grad(E)=3.068 E(BOND)=472.894 E(ANGL)=223.066 | | E(DIHE)=1077.994 E(IMPR)=69.446 E(VDW )=535.586 E(ELEC)=-23686.736 | | E(HARM)=0.000 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=31.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21283.979 grad(E)=2.583 E(BOND)=465.808 E(ANGL)=223.032 | | E(DIHE)=1077.886 E(IMPR)=69.475 E(VDW )=535.089 E(ELEC)=-23687.861 | | E(HARM)=0.003 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=30.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-21305.161 grad(E)=1.997 E(BOND)=451.812 E(ANGL)=225.313 | | E(DIHE)=1077.362 E(IMPR)=69.647 E(VDW )=532.678 E(ELEC)=-23693.540 | | E(HARM)=0.128 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=30.025 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21324.908 grad(E)=1.433 E(BOND)=436.973 E(ANGL)=223.716 | | E(DIHE)=1076.556 E(IMPR)=70.008 E(VDW )=530.360 E(ELEC)=-23693.279 | | E(HARM)=0.270 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=29.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-21332.627 grad(E)=2.058 E(BOND)=431.866 E(ANGL)=223.859 | | E(DIHE)=1075.719 E(IMPR)=70.490 E(VDW )=527.906 E(ELEC)=-23692.976 | | E(HARM)=0.586 E(CDIH)=1.465 E(NCS )=0.000 E(NOE )=28.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21364.001 grad(E)=2.045 E(BOND)=414.975 E(ANGL)=228.834 | | E(DIHE)=1074.118 E(IMPR)=72.410 E(VDW )=522.281 E(ELEC)=-23708.420 | | E(HARM)=1.776 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=27.297 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21364.598 grad(E)=2.338 E(BOND)=415.236 E(ANGL)=230.475 | | E(DIHE)=1073.922 E(IMPR)=72.762 E(VDW )=521.493 E(ELEC)=-23710.851 | | E(HARM)=2.048 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=27.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-21400.712 grad(E)=2.176 E(BOND)=415.589 E(ANGL)=248.896 | | E(DIHE)=1072.728 E(IMPR)=75.933 E(VDW )=512.640 E(ELEC)=-23762.130 | | E(HARM)=4.844 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=26.403 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-21401.307 grad(E)=2.462 E(BOND)=418.608 E(ANGL)=252.616 | | E(DIHE)=1072.616 E(IMPR)=76.460 E(VDW )=511.487 E(ELEC)=-23769.609 | | E(HARM)=5.383 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=26.334 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-21441.456 grad(E)=2.191 E(BOND)=429.154 E(ANGL)=269.916 | | E(DIHE)=1071.250 E(IMPR)=79.903 E(VDW )=504.804 E(ELEC)=-23836.910 | | E(HARM)=10.538 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=26.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-21441.866 grad(E)=2.416 E(BOND)=433.208 E(ANGL)=272.551 | | E(DIHE)=1071.124 E(IMPR)=80.333 E(VDW )=504.182 E(ELEC)=-23844.437 | | E(HARM)=11.251 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=26.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-21480.104 grad(E)=2.560 E(BOND)=453.569 E(ANGL)=286.875 | | E(DIHE)=1070.037 E(IMPR)=83.822 E(VDW )=503.329 E(ELEC)=-23926.158 | | E(HARM)=19.173 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=27.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-21480.121 grad(E)=2.508 E(BOND)=452.556 E(ANGL)=286.459 | | E(DIHE)=1070.057 E(IMPR)=83.744 E(VDW )=503.325 E(ELEC)=-23924.469 | | E(HARM)=18.982 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=27.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-21519.382 grad(E)=2.391 E(BOND)=474.927 E(ANGL)=301.150 | | E(DIHE)=1068.794 E(IMPR)=87.092 E(VDW )=505.811 E(ELEC)=-24016.347 | | E(HARM)=29.300 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=27.736 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-21519.417 grad(E)=2.464 E(BOND)=476.489 E(ANGL)=301.791 | | E(DIHE)=1068.761 E(IMPR)=87.205 E(VDW )=505.922 E(ELEC)=-24019.201 | | E(HARM)=29.667 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=27.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-21565.642 grad(E)=2.263 E(BOND)=476.867 E(ANGL)=308.496 | | E(DIHE)=1067.783 E(IMPR)=90.157 E(VDW )=511.322 E(ELEC)=-24092.741 | | E(HARM)=42.510 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=27.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21567.918 grad(E)=2.815 E(BOND)=484.199 E(ANGL)=312.381 | | E(DIHE)=1067.658 E(IMPR)=91.074 E(VDW )=513.168 E(ELEC)=-24113.252 | | E(HARM)=46.617 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=27.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-21616.033 grad(E)=2.621 E(BOND)=476.247 E(ANGL)=324.999 | | E(DIHE)=1068.159 E(IMPR)=95.505 E(VDW )=520.510 E(ELEC)=-24198.974 | | E(HARM)=68.024 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=27.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-21616.039 grad(E)=2.592 E(BOND)=475.960 E(ANGL)=324.769 | | E(DIHE)=1068.148 E(IMPR)=95.453 E(VDW )=520.416 E(ELEC)=-24198.045 | | E(HARM)=67.766 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=27.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-21660.322 grad(E)=2.482 E(BOND)=466.869 E(ANGL)=336.355 | | E(DIHE)=1067.623 E(IMPR)=98.743 E(VDW )=527.488 E(ELEC)=-24275.826 | | E(HARM)=88.899 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=26.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-21660.641 grad(E)=2.699 E(BOND)=468.893 E(ANGL)=337.948 | | E(DIHE)=1067.589 E(IMPR)=99.072 E(VDW )=528.228 E(ELEC)=-24283.075 | | E(HARM)=91.039 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=26.720 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 785822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-21716.963 grad(E)=2.455 E(BOND)=447.459 E(ANGL)=335.705 | | E(DIHE)=1066.103 E(IMPR)=101.142 E(VDW )=540.541 E(ELEC)=-24353.727 | | E(HARM)=117.358 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=26.347 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21721.235 grad(E)=3.189 E(BOND)=451.430 E(ANGL)=337.184 | | E(DIHE)=1065.616 E(IMPR)=102.020 E(VDW )=545.553 E(ELEC)=-24379.702 | | E(HARM)=127.994 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=26.343 | | 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= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-21785.564 grad(E)=2.910 E(BOND)=437.820 E(ANGL)=330.672 | | E(DIHE)=1063.403 E(IMPR)=104.249 E(VDW )=567.527 E(ELEC)=-24491.304 | | E(HARM)=171.109 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=26.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-21785.757 grad(E)=3.071 E(BOND)=439.596 E(ANGL)=330.794 | | E(DIHE)=1063.294 E(IMPR)=104.407 E(VDW )=568.952 E(ELEC)=-24497.880 | | E(HARM)=173.866 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=26.910 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-21844.357 grad(E)=2.805 E(BOND)=452.149 E(ANGL)=329.076 | | E(DIHE)=1060.996 E(IMPR)=105.073 E(VDW )=593.028 E(ELEC)=-24636.319 | | E(HARM)=221.740 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=27.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-21844.369 grad(E)=2.767 E(BOND)=451.384 E(ANGL)=328.964 | | E(DIHE)=1061.020 E(IMPR)=105.057 E(VDW )=592.652 E(ELEC)=-24634.354 | | E(HARM)=221.013 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=27.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-21886.669 grad(E)=2.661 E(BOND)=469.688 E(ANGL)=320.394 | | E(DIHE)=1059.429 E(IMPR)=104.101 E(VDW )=611.690 E(ELEC)=-24742.363 | | E(HARM)=260.865 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=27.808 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-21887.189 grad(E)=2.385 E(BOND)=464.474 E(ANGL)=320.451 | | E(DIHE)=1059.553 E(IMPR)=104.160 E(VDW )=609.647 E(ELEC)=-24731.595 | | E(HARM)=256.706 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=27.747 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-21918.991 grad(E)=1.947 E(BOND)=485.537 E(ANGL)=314.538 | | E(DIHE)=1059.422 E(IMPR)=102.663 E(VDW )=619.464 E(ELEC)=-24812.612 | | E(HARM)=282.491 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=28.376 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-21918.991 grad(E)=1.953 E(BOND)=485.678 E(ANGL)=314.534 | | E(DIHE)=1059.422 E(IMPR)=102.659 E(VDW )=619.497 E(ELEC)=-24812.865 | | E(HARM)=282.574 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=28.379 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-21943.989 grad(E)=1.752 E(BOND)=492.447 E(ANGL)=309.094 | | E(DIHE)=1058.866 E(IMPR)=101.001 E(VDW )=624.850 E(ELEC)=-24859.154 | | E(HARM)=298.772 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=28.684 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-21944.782 grad(E)=2.079 E(BOND)=497.300 E(ANGL)=308.640 | | E(DIHE)=1058.760 E(IMPR)=100.704 E(VDW )=626.060 E(ELEC)=-24869.009 | | E(HARM)=302.342 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=28.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-21973.733 grad(E)=1.974 E(BOND)=484.949 E(ANGL)=300.138 | | E(DIHE)=1057.428 E(IMPR)=99.378 E(VDW )=631.827 E(ELEC)=-24901.465 | | E(HARM)=321.517 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=29.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-21974.138 grad(E)=2.216 E(BOND)=485.589 E(ANGL)=299.697 | | E(DIHE)=1057.275 E(IMPR)=99.268 E(VDW )=632.673 E(ELEC)=-24905.790 | | E(HARM)=324.180 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=29.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-22006.104 grad(E)=1.775 E(BOND)=456.836 E(ANGL)=292.412 | | E(DIHE)=1057.113 E(IMPR)=98.974 E(VDW )=644.630 E(ELEC)=-24936.572 | | E(HARM)=345.347 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=31.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-22006.347 grad(E)=1.929 E(BOND)=455.971 E(ANGL)=292.269 | | E(DIHE)=1057.127 E(IMPR)=99.002 E(VDW )=645.847 E(ELEC)=-24939.503 | | E(HARM)=347.459 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=32.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-22023.384 grad(E)=2.310 E(BOND)=448.192 E(ANGL)=290.811 | | E(DIHE)=1057.675 E(IMPR)=99.524 E(VDW )=656.944 E(ELEC)=-24976.451 | | E(HARM)=363.856 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=33.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-22024.979 grad(E)=1.747 E(BOND)=445.736 E(ANGL)=290.360 | | E(DIHE)=1057.529 E(IMPR)=99.360 E(VDW )=654.327 E(ELEC)=-24968.073 | | E(HARM)=360.024 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=32.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-22044.573 grad(E)=1.369 E(BOND)=451.496 E(ANGL)=288.418 | | E(DIHE)=1056.843 E(IMPR)=99.898 E(VDW )=655.431 E(ELEC)=-25000.103 | | E(HARM)=369.057 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=32.687 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 7360 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 7360 atoms have been selected out of 7360 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2950 atoms have been selected out of 7360 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.75649 3.70700 -12.10756 velocity [A/ps] : 0.00551 -0.00420 0.01151 ang. mom. [amu A/ps] : 86110.65334 235431.46654 57237.76164 kin. ener. [Kcal/mol] : 0.07934 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.75649 3.70700 -12.10756 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)=-20229.663 E(kin)=2183.967 temperature=99.549 | | Etotal =-22413.630 grad(E)=1.448 E(BOND)=451.496 E(ANGL)=288.418 | | E(DIHE)=1056.843 E(IMPR)=99.898 E(VDW )=655.431 E(ELEC)=-25000.103 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=32.687 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 786538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-18152.884 E(kin)=1938.483 temperature=88.359 | | Etotal =-20091.367 grad(E)=16.429 E(BOND)=1154.678 E(ANGL)=789.747 | | E(DIHE)=1052.867 E(IMPR)=147.912 E(VDW )=632.108 E(ELEC)=-24608.455 | | E(HARM)=700.457 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=34.136 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18932.310 E(kin)=1858.309 temperature=84.705 | | Etotal =-20790.619 grad(E)=13.702 E(BOND)=910.390 E(ANGL)=667.239 | | E(DIHE)=1055.378 E(IMPR)=124.170 E(VDW )=677.024 E(ELEC)=-24799.878 | | E(HARM)=533.642 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=36.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=654.778 E(kin)=222.142 temperature=10.126 | | Etotal =530.722 grad(E)=2.280 E(BOND)=124.289 E(ANGL)=112.484 | | E(DIHE)=2.284 E(IMPR)=12.861 E(VDW )=31.820 E(ELEC)=138.240 | | E(HARM)=239.782 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=1.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-18454.866 E(kin)=2231.642 temperature=101.722 | | Etotal =-20686.508 grad(E)=15.644 E(BOND)=928.322 E(ANGL)=770.587 | | E(DIHE)=1049.312 E(IMPR)=167.954 E(VDW )=758.369 E(ELEC)=-25053.455 | | E(HARM)=646.176 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=40.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18242.599 E(kin)=2253.926 temperature=102.738 | | Etotal =-20496.525 grad(E)=15.016 E(BOND)=984.138 E(ANGL)=751.487 | | E(DIHE)=1051.407 E(IMPR)=165.305 E(VDW )=703.627 E(ELEC)=-24904.829 | | E(HARM)=709.185 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=37.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.084 E(kin)=144.352 temperature=6.580 | | Etotal =184.107 grad(E)=1.351 E(BOND)=101.282 E(ANGL)=72.912 | | E(DIHE)=2.721 E(IMPR)=6.960 E(VDW )=32.880 E(ELEC)=134.562 | | E(HARM)=39.094 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=5.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18587.455 E(kin)=2056.117 temperature=93.722 | | Etotal =-20643.572 grad(E)=14.359 E(BOND)=947.264 E(ANGL)=709.363 | | E(DIHE)=1053.392 E(IMPR)=144.738 E(VDW )=690.326 E(ELEC)=-24852.354 | | E(HARM)=621.414 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=36.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=581.723 E(kin)=272.434 temperature=12.418 | | Etotal =423.560 grad(E)=1.986 E(BOND)=119.217 E(ANGL)=103.725 | | E(DIHE)=3.202 E(IMPR)=23.020 E(VDW )=34.982 E(ELEC)=146.158 | | E(HARM)=192.914 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=4.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-18430.431 E(kin)=2295.870 temperature=104.650 | | Etotal =-20726.301 grad(E)=13.900 E(BOND)=904.530 E(ANGL)=660.922 | | E(DIHE)=1059.092 E(IMPR)=151.077 E(VDW )=650.831 E(ELEC)=-24842.367 | | E(HARM)=643.634 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=40.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18458.422 E(kin)=2191.423 temperature=99.889 | | Etotal =-20649.846 grad(E)=14.585 E(BOND)=957.763 E(ANGL)=716.671 | | E(DIHE)=1054.331 E(IMPR)=157.720 E(VDW )=716.851 E(ELEC)=-24924.587 | | E(HARM)=626.253 E(CDIH)=6.330 E(NCS )=0.000 E(NOE )=38.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.944 E(kin)=117.762 temperature=5.368 | | Etotal =113.748 grad(E)=1.166 E(BOND)=97.859 E(ANGL)=49.882 | | E(DIHE)=2.051 E(IMPR)=6.838 E(VDW )=34.728 E(ELEC)=60.877 | | E(HARM)=16.881 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=2.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18544.444 E(kin)=2101.219 temperature=95.777 | | Etotal =-20645.663 grad(E)=14.434 E(BOND)=950.764 E(ANGL)=711.799 | | E(DIHE)=1053.705 E(IMPR)=149.065 E(VDW )=699.167 E(ELEC)=-24876.431 | | E(HARM)=623.027 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=37.449 | | 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 150 steps ----------------------- | E(kin)+E(total)=478.992 E(kin)=241.187 temperature=10.994 | | Etotal =352.028 grad(E)=1.759 E(BOND)=112.657 E(ANGL)=89.520 | | E(DIHE)=2.904 E(IMPR)=20.158 E(VDW )=37.070 E(ELEC)=128.982 | | E(HARM)=157.831 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=3.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18495.406 E(kin)=2128.461 temperature=97.019 | | Etotal =-20623.867 grad(E)=14.778 E(BOND)=958.393 E(ANGL)=706.828 | | E(DIHE)=1070.466 E(IMPR)=148.000 E(VDW )=738.491 E(ELEC)=-24935.034 | | E(HARM)=650.114 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=33.451 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18476.899 E(kin)=2202.610 temperature=100.399 | | Etotal =-20679.508 grad(E)=14.581 E(BOND)=939.749 E(ANGL)=710.793 | | E(DIHE)=1064.791 E(IMPR)=151.413 E(VDW )=689.681 E(ELEC)=-24926.670 | | E(HARM)=647.175 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=38.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.141 E(kin)=85.653 temperature=3.904 | | Etotal =79.649 grad(E)=0.658 E(BOND)=72.561 E(ANGL)=31.389 | | E(DIHE)=2.824 E(IMPR)=3.381 E(VDW )=37.479 E(ELEC)=62.460 | | E(HARM)=5.511 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=2.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18527.558 E(kin)=2126.567 temperature=96.933 | | Etotal =-20654.125 grad(E)=14.471 E(BOND)=948.010 E(ANGL)=711.548 | | E(DIHE)=1056.477 E(IMPR)=149.652 E(VDW )=696.796 E(ELEC)=-24888.991 | | E(HARM)=629.064 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=37.637 | | 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 200 steps ----------------------- | E(kin)+E(total)=415.927 E(kin)=217.693 temperature=9.923 | | Etotal =307.805 grad(E)=1.560 E(BOND)=104.201 E(ANGL)=79.100 | | E(DIHE)=5.600 E(IMPR)=17.568 E(VDW )=37.399 E(ELEC)=118.008 | | E(HARM)=137.113 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=3.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.75709 3.70434 -12.10989 velocity [A/ps] : 0.02484 0.01249 0.00199 ang. mom. [amu A/ps] : -22766.67954 160829.10804 -59019.36305 kin. ener. [Kcal/mol] : 0.34164 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: 7360 atoms have been selected out of 7360 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7360 atoms have been selected out of 7360 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2950 atoms have been selected out of 7360 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.75709 3.70434 -12.10989 velocity [A/ps] : 0.01429 0.00381 -0.00621 ang. mom. [amu A/ps] : 175742.70336 -12503.43641 156101.11013 kin. ener. [Kcal/mol] : 0.11314 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.75709 3.70434 -12.10989 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)=-16828.204 E(kin)=4445.777 temperature=202.646 | | Etotal =-21273.981 grad(E)=14.490 E(BOND)=958.393 E(ANGL)=706.828 | | E(DIHE)=1070.466 E(IMPR)=148.000 E(VDW )=738.491 E(ELEC)=-24935.034 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=33.451 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 787535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13954.060 E(kin)=4147.081 temperature=189.031 | | Etotal =-18101.142 grad(E)=23.981 E(BOND)=1890.733 E(ANGL)=1337.677 | | E(DIHE)=1073.492 E(IMPR)=181.074 E(VDW )=641.513 E(ELEC)=-24530.370 | | E(HARM)=1247.527 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=51.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15074.239 E(kin)=3918.530 temperature=178.614 | | Etotal =-18992.769 grad(E)=21.615 E(BOND)=1571.830 E(ANGL)=1177.223 | | E(DIHE)=1074.096 E(IMPR)=163.753 E(VDW )=755.967 E(ELEC)=-24783.814 | | E(HARM)=989.463 E(CDIH)=8.904 E(NCS )=0.000 E(NOE )=49.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=932.843 E(kin)=280.195 temperature=12.772 | | Etotal =776.108 grad(E)=1.910 E(BOND)=153.606 E(ANGL)=141.085 | | E(DIHE)=3.983 E(IMPR)=9.534 E(VDW )=90.038 E(ELEC)=201.719 | | E(HARM)=418.974 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=6.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14067.940 E(kin)=4430.280 temperature=201.940 | | Etotal =-18498.220 grad(E)=23.853 E(BOND)=1713.398 E(ANGL)=1357.762 | | E(DIHE)=1066.091 E(IMPR)=181.932 E(VDW )=850.200 E(ELEC)=-24866.425 | | E(HARM)=1139.007 E(CDIH)=10.695 E(NCS )=0.000 E(NOE )=49.120 | | 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)=-13970.434 E(kin)=4415.161 temperature=201.251 | | Etotal =-18385.595 grad(E)=23.181 E(BOND)=1734.023 E(ANGL)=1303.918 | | E(DIHE)=1072.978 E(IMPR)=188.288 E(VDW )=763.377 E(ELEC)=-24700.960 | | E(HARM)=1193.443 E(CDIH)=9.226 E(NCS )=0.000 E(NOE )=50.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.078 E(kin)=129.487 temperature=5.902 | | Etotal =135.355 grad(E)=0.835 E(BOND)=111.701 E(ANGL)=82.338 | | E(DIHE)=3.304 E(IMPR)=4.989 E(VDW )=58.427 E(ELEC)=113.449 | | E(HARM)=31.770 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=5.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14522.337 E(kin)=4166.845 temperature=189.932 | | Etotal =-18689.182 grad(E)=22.398 E(BOND)=1652.927 E(ANGL)=1240.570 | | E(DIHE)=1073.537 E(IMPR)=176.020 E(VDW )=759.672 E(ELEC)=-24742.387 | | E(HARM)=1091.453 E(CDIH)=9.065 E(NCS )=0.000 E(NOE )=49.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=860.499 E(kin)=330.603 temperature=15.069 | | Etotal =634.427 grad(E)=1.669 E(BOND)=156.884 E(ANGL)=131.739 | | E(DIHE)=3.702 E(IMPR)=14.435 E(VDW )=75.987 E(ELEC)=168.810 | | E(HARM)=314.128 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=6.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14030.515 E(kin)=4405.186 temperature=200.796 | | Etotal =-18435.702 grad(E)=22.874 E(BOND)=1680.648 E(ANGL)=1251.963 | | E(DIHE)=1073.182 E(IMPR)=160.855 E(VDW )=744.180 E(ELEC)=-24536.199 | | E(HARM)=1130.558 E(CDIH)=9.373 E(NCS )=0.000 E(NOE )=49.738 | | 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)=-14086.462 E(kin)=4379.139 temperature=199.609 | | Etotal =-18465.601 grad(E)=23.010 E(BOND)=1705.138 E(ANGL)=1266.142 | | E(DIHE)=1073.081 E(IMPR)=167.259 E(VDW )=791.568 E(ELEC)=-24649.277 | | E(HARM)=1120.061 E(CDIH)=9.204 E(NCS )=0.000 E(NOE )=51.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.022 E(kin)=107.921 temperature=4.919 | | Etotal =110.368 grad(E)=0.765 E(BOND)=95.497 E(ANGL)=62.326 | | E(DIHE)=4.222 E(IMPR)=7.082 E(VDW )=34.672 E(ELEC)=85.877 | | E(HARM)=10.941 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=4.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14377.045 E(kin)=4237.610 temperature=193.158 | | Etotal =-18614.655 grad(E)=22.602 E(BOND)=1670.330 E(ANGL)=1249.094 | | E(DIHE)=1073.385 E(IMPR)=173.100 E(VDW )=770.304 E(ELEC)=-24711.350 | | E(HARM)=1100.989 E(CDIH)=9.112 E(NCS )=0.000 E(NOE )=50.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=732.215 E(kin)=294.556 temperature=13.426 | | Etotal =532.448 grad(E)=1.461 E(BOND)=141.612 E(ANGL)=114.063 | | E(DIHE)=3.889 E(IMPR)=13.141 E(VDW )=66.904 E(ELEC)=152.914 | | E(HARM)=256.916 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=5.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14150.618 E(kin)=4535.058 temperature=206.716 | | Etotal =-18685.676 grad(E)=22.064 E(BOND)=1615.698 E(ANGL)=1178.417 | | E(DIHE)=1078.932 E(IMPR)=144.642 E(VDW )=732.786 E(ELEC)=-24591.780 | | E(HARM)=1084.085 E(CDIH)=11.864 E(NCS )=0.000 E(NOE )=59.680 | | 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)=-14059.003 E(kin)=4411.509 temperature=201.084 | | Etotal =-18470.513 grad(E)=22.982 E(BOND)=1695.513 E(ANGL)=1269.452 | | E(DIHE)=1077.832 E(IMPR)=156.586 E(VDW )=751.977 E(ELEC)=-24605.618 | | E(HARM)=1121.730 E(CDIH)=9.811 E(NCS )=0.000 E(NOE )=52.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.045 E(kin)=88.764 temperature=4.046 | | Etotal =97.956 grad(E)=0.539 E(BOND)=96.197 E(ANGL)=49.235 | | E(DIHE)=3.890 E(IMPR)=6.616 E(VDW )=9.530 E(ELEC)=76.823 | | E(HARM)=13.818 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=3.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14297.535 E(kin)=4281.085 temperature=195.139 | | Etotal =-18578.619 grad(E)=22.697 E(BOND)=1676.626 E(ANGL)=1254.184 | | E(DIHE)=1074.497 E(IMPR)=168.971 E(VDW )=765.722 E(ELEC)=-24684.917 | | E(HARM)=1106.174 E(CDIH)=9.286 E(NCS )=0.000 E(NOE )=50.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=649.084 E(kin)=269.652 temperature=12.291 | | Etotal =467.889 grad(E)=1.304 E(BOND)=132.185 E(ANGL)=102.183 | | E(DIHE)=4.340 E(IMPR)=13.842 E(VDW )=58.675 E(ELEC)=145.288 | | E(HARM)=222.785 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=5.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.75927 3.70524 -12.10981 velocity [A/ps] : 0.01654 -0.02289 -0.00493 ang. mom. [amu A/ps] :-351146.02585 -1343.30079 98290.28770 kin. ener. [Kcal/mol] : 0.36139 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: 7360 atoms have been selected out of 7360 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7360 atoms have been selected out of 7360 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2950 atoms have been selected out of 7360 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.75927 3.70524 -12.10981 velocity [A/ps] : 0.00648 0.01298 -0.00671 ang. mom. [amu A/ps] : 145933.44682-200749.21372-231751.62690 kin. ener. [Kcal/mol] : 0.11240 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.75927 3.70524 -12.10981 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)=-13212.066 E(kin)=6557.695 temperature=298.911 | | Etotal =-19769.761 grad(E)=21.615 E(BOND)=1615.698 E(ANGL)=1178.417 | | E(DIHE)=1078.932 E(IMPR)=144.642 E(VDW )=732.786 E(ELEC)=-24591.780 | | E(HARM)=0.000 E(CDIH)=11.864 E(NCS )=0.000 E(NOE )=59.680 | | 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 787865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9521.960 E(kin)=6329.373 temperature=288.504 | | Etotal =-15851.333 grad(E)=29.853 E(BOND)=2663.430 E(ANGL)=1861.429 | | E(DIHE)=1076.606 E(IMPR)=191.984 E(VDW )=635.837 E(ELEC)=-24124.020 | | E(HARM)=1769.689 E(CDIH)=15.250 E(NCS )=0.000 E(NOE )=58.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11003.605 E(kin)=5978.976 temperature=272.532 | | Etotal =-16982.581 grad(E)=27.650 E(BOND)=2293.257 E(ANGL)=1669.221 | | E(DIHE)=1079.092 E(IMPR)=166.583 E(VDW )=767.787 E(ELEC)=-24444.251 | | E(HARM)=1408.813 E(CDIH)=13.793 E(NCS )=0.000 E(NOE )=63.125 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1200.372 E(kin)=323.555 temperature=14.748 | | Etotal =1015.553 grad(E)=1.797 E(BOND)=198.778 E(ANGL)=174.940 | | E(DIHE)=3.134 E(IMPR)=13.082 E(VDW )=90.912 E(ELEC)=219.425 | | E(HARM)=593.887 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=3.891 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 788514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9511.450 E(kin)=6580.684 temperature=299.959 | | Etotal =-16092.134 grad(E)=30.130 E(BOND)=2546.611 E(ANGL)=1927.518 | | E(DIHE)=1071.280 E(IMPR)=196.627 E(VDW )=911.077 E(ELEC)=-24470.999 | | E(HARM)=1645.694 E(CDIH)=12.595 E(NCS )=0.000 E(NOE )=67.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9497.379 E(kin)=6588.077 temperature=300.296 | | Etotal =-16085.456 grad(E)=29.374 E(BOND)=2521.880 E(ANGL)=1851.550 | | E(DIHE)=1072.043 E(IMPR)=201.801 E(VDW )=747.763 E(ELEC)=-24223.449 | | E(HARM)=1658.933 E(CDIH)=15.588 E(NCS )=0.000 E(NOE )=68.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.837 E(kin)=130.340 temperature=5.941 | | Etotal =128.212 grad(E)=0.793 E(BOND)=110.231 E(ANGL)=81.333 | | E(DIHE)=6.742 E(IMPR)=4.284 E(VDW )=85.631 E(ELEC)=128.802 | | E(HARM)=29.408 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=6.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10250.492 E(kin)=6283.527 temperature=286.414 | | Etotal =-16534.018 grad(E)=28.512 E(BOND)=2407.568 E(ANGL)=1760.385 | | E(DIHE)=1075.568 E(IMPR)=184.192 E(VDW )=757.775 E(ELEC)=-24333.850 | | E(HARM)=1533.873 E(CDIH)=14.690 E(NCS )=0.000 E(NOE )=65.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1134.798 E(kin)=391.904 temperature=17.864 | | Etotal =851.529 grad(E)=1.635 E(BOND)=197.228 E(ANGL)=164.075 | | E(DIHE)=6.330 E(IMPR)=20.120 E(VDW )=88.876 E(ELEC)=211.085 | | E(HARM)=438.661 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=5.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9549.441 E(kin)=6583.692 temperature=300.096 | | Etotal =-16133.134 grad(E)=29.166 E(BOND)=2500.072 E(ANGL)=1799.412 | | E(DIHE)=1074.470 E(IMPR)=179.770 E(VDW )=708.473 E(ELEC)=-24128.088 | | E(HARM)=1656.929 E(CDIH)=8.717 E(NCS )=0.000 E(NOE )=67.111 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9555.154 E(kin)=6585.539 temperature=300.181 | | Etotal =-16140.693 grad(E)=29.286 E(BOND)=2502.763 E(ANGL)=1810.849 | | E(DIHE)=1073.536 E(IMPR)=185.229 E(VDW )=767.578 E(ELEC)=-24170.436 | | E(HARM)=1612.018 E(CDIH)=14.216 E(NCS )=0.000 E(NOE )=63.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.642 E(kin)=109.403 temperature=4.987 | | Etotal =107.552 grad(E)=0.698 E(BOND)=88.037 E(ANGL)=71.973 | | E(DIHE)=3.484 E(IMPR)=5.847 E(VDW )=61.101 E(ELEC)=96.537 | | E(HARM)=22.742 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=7.709 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10018.712 E(kin)=6384.197 temperature=291.003 | | Etotal =-16402.910 grad(E)=28.770 E(BOND)=2439.300 E(ANGL)=1777.207 | | E(DIHE)=1074.890 E(IMPR)=184.538 E(VDW )=761.043 E(ELEC)=-24279.379 | | E(HARM)=1559.921 E(CDIH)=14.532 E(NCS )=0.000 E(NOE )=65.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=982.872 E(kin)=355.882 temperature=16.222 | | Etotal =722.243 grad(E)=1.441 E(BOND)=174.728 E(ANGL)=142.266 | | E(DIHE)=5.628 E(IMPR)=16.779 E(VDW )=80.820 E(ELEC)=196.839 | | E(HARM)=360.294 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=6.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9749.283 E(kin)=6783.680 temperature=309.212 | | Etotal =-16532.963 grad(E)=27.989 E(BOND)=2360.065 E(ANGL)=1728.089 | | E(DIHE)=1091.336 E(IMPR)=173.813 E(VDW )=819.316 E(ELEC)=-24278.769 | | E(HARM)=1508.173 E(CDIH)=11.839 E(NCS )=0.000 E(NOE )=53.174 | | 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)=-9642.214 E(kin)=6619.018 temperature=301.707 | | Etotal =-16261.232 grad(E)=29.156 E(BOND)=2492.681 E(ANGL)=1820.386 | | E(DIHE)=1087.820 E(IMPR)=183.656 E(VDW )=754.964 E(ELEC)=-24267.683 | | E(HARM)=1587.254 E(CDIH)=13.898 E(NCS )=0.000 E(NOE )=65.791 | | 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 50 steps ----------------------- | E(kin)+E(total)=64.231 E(kin)=96.005 temperature=4.376 | | Etotal =116.288 grad(E)=0.628 E(BOND)=92.954 E(ANGL)=57.984 | | E(DIHE)=4.119 E(IMPR)=3.835 E(VDW )=64.243 E(ELEC)=88.636 | | E(HARM)=54.800 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=7.340 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9924.588 E(kin)=6442.903 temperature=293.679 | | Etotal =-16367.490 grad(E)=28.867 E(BOND)=2452.645 E(ANGL)=1788.001 | | E(DIHE)=1078.123 E(IMPR)=184.318 E(VDW )=759.523 E(ELEC)=-24276.455 | | E(HARM)=1566.755 E(CDIH)=14.374 E(NCS )=0.000 E(NOE )=65.226 | | 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)=867.258 E(kin)=328.073 temperature=14.954 | | Etotal =631.166 grad(E)=1.298 E(BOND)=159.975 E(ANGL)=127.945 | | E(DIHE)=7.703 E(IMPR)=14.662 E(VDW )=77.056 E(ELEC)=176.207 | | E(HARM)=313.448 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=6.770 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.75921 3.70948 -12.11038 velocity [A/ps] : 0.01863 0.01493 -0.01327 ang. mom. [amu A/ps] : 46636.85565-292370.93748-197372.60224 kin. ener. [Kcal/mol] : 0.32818 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: 7360 atoms have been selected out of 7360 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7360 atoms have been selected out of 7360 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2950 atoms have been selected out of 7360 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.75921 3.70948 -12.11038 velocity [A/ps] : -0.03823 -0.01241 0.01555 ang. mom. [amu A/ps] : 185296.62410 338699.51376-171830.30543 kin. ener. [Kcal/mol] : 0.81685 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.75921 3.70948 -12.11038 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)=-9300.547 E(kin)=8740.589 temperature=398.412 | | Etotal =-18041.136 grad(E)=27.510 E(BOND)=2360.065 E(ANGL)=1728.089 | | E(DIHE)=1091.336 E(IMPR)=173.813 E(VDW )=819.316 E(ELEC)=-24278.769 | | E(HARM)=0.000 E(CDIH)=11.839 E(NCS )=0.000 E(NOE )=53.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4962.294 E(kin)=8474.090 temperature=386.264 | | Etotal =-13436.384 grad(E)=34.568 E(BOND)=3348.772 E(ANGL)=2444.940 | | E(DIHE)=1080.125 E(IMPR)=207.682 E(VDW )=586.114 E(ELEC)=-23590.041 | | E(HARM)=2378.568 E(CDIH)=19.736 E(NCS )=0.000 E(NOE )=87.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6792.357 E(kin)=8061.623 temperature=367.463 | | Etotal =-14853.979 grad(E)=32.329 E(BOND)=2995.661 E(ANGL)=2219.835 | | E(DIHE)=1087.435 E(IMPR)=191.705 E(VDW )=797.932 E(ELEC)=-24036.557 | | E(HARM)=1798.921 E(CDIH)=17.206 E(NCS )=0.000 E(NOE )=73.885 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1439.300 E(kin)=340.464 temperature=15.519 | | Etotal =1264.389 grad(E)=1.571 E(BOND)=230.415 E(ANGL)=180.539 | | E(DIHE)=4.669 E(IMPR)=10.690 E(VDW )=145.548 E(ELEC)=267.517 | | E(HARM)=776.066 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=8.786 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 789606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5040.231 E(kin)=8894.216 temperature=405.414 | | Etotal =-13934.447 grad(E)=34.221 E(BOND)=3250.322 E(ANGL)=2434.223 | | E(DIHE)=1085.274 E(IMPR)=205.978 E(VDW )=925.181 E(ELEC)=-23968.765 | | E(HARM)=2045.013 E(CDIH)=13.277 E(NCS )=0.000 E(NOE )=75.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4945.712 E(kin)=8798.971 temperature=401.073 | | Etotal =-13744.683 grad(E)=34.140 E(BOND)=3274.846 E(ANGL)=2423.436 | | E(DIHE)=1086.512 E(IMPR)=209.920 E(VDW )=756.197 E(ELEC)=-23737.030 | | E(HARM)=2145.319 E(CDIH)=19.424 E(NCS )=0.000 E(NOE )=76.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.431 E(kin)=95.687 temperature=4.362 | | Etotal =115.683 grad(E)=0.421 E(BOND)=107.125 E(ANGL)=75.054 | | E(DIHE)=6.186 E(IMPR)=5.600 E(VDW )=106.499 E(ELEC)=107.815 | | E(HARM)=90.782 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=5.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5869.034 E(kin)=8430.297 temperature=384.268 | | Etotal =-14299.331 grad(E)=33.234 E(BOND)=3135.254 E(ANGL)=2321.635 | | E(DIHE)=1086.973 E(IMPR)=200.812 E(VDW )=777.064 E(ELEC)=-23886.794 | | E(HARM)=1972.120 E(CDIH)=18.315 E(NCS )=0.000 E(NOE )=75.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1374.760 E(kin)=445.485 temperature=20.306 | | Etotal =1055.304 grad(E)=1.464 E(BOND)=227.529 E(ANGL)=171.689 | | E(DIHE)=5.499 E(IMPR)=12.481 E(VDW )=129.223 E(ELEC)=253.029 | | E(HARM)=579.015 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=7.523 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 788174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5086.848 E(kin)=8649.353 temperature=394.253 | | Etotal =-13736.200 grad(E)=34.269 E(BOND)=3321.729 E(ANGL)=2374.479 | | E(DIHE)=1101.096 E(IMPR)=198.150 E(VDW )=776.369 E(ELEC)=-23711.978 | | E(HARM)=2103.271 E(CDIH)=21.960 E(NCS )=0.000 E(NOE )=78.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5131.731 E(kin)=8776.465 temperature=400.047 | | Etotal =-13908.196 grad(E)=33.964 E(BOND)=3243.661 E(ANGL)=2384.755 | | E(DIHE)=1095.866 E(IMPR)=200.772 E(VDW )=841.257 E(ELEC)=-23822.656 | | E(HARM)=2045.832 E(CDIH)=17.079 E(NCS )=0.000 E(NOE )=85.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.390 E(kin)=102.833 temperature=4.687 | | Etotal =108.104 grad(E)=0.427 E(BOND)=78.734 E(ANGL)=54.678 | | E(DIHE)=9.424 E(IMPR)=4.645 E(VDW )=55.915 E(ELEC)=98.888 | | E(HARM)=29.928 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=5.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5623.267 E(kin)=8545.686 temperature=389.528 | | Etotal =-14168.953 grad(E)=33.478 E(BOND)=3171.390 E(ANGL)=2342.675 | | E(DIHE)=1089.938 E(IMPR)=200.799 E(VDW )=798.462 E(ELEC)=-23865.414 | | E(HARM)=1996.691 E(CDIH)=17.903 E(NCS )=0.000 E(NOE )=78.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1175.412 E(kin)=403.062 temperature=18.372 | | Etotal =883.367 grad(E)=1.268 E(BOND)=197.967 E(ANGL)=146.742 | | E(DIHE)=8.206 E(IMPR)=10.538 E(VDW )=114.413 E(ELEC)=216.463 | | E(HARM)=474.353 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=8.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5217.269 E(kin)=8996.541 temperature=410.078 | | Etotal =-14213.810 grad(E)=33.038 E(BOND)=3111.038 E(ANGL)=2254.238 | | E(DIHE)=1114.996 E(IMPR)=209.057 E(VDW )=759.258 E(ELEC)=-23723.790 | | E(HARM)=1964.066 E(CDIH)=19.263 E(NCS )=0.000 E(NOE )=78.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5159.294 E(kin)=8804.396 temperature=401.320 | | Etotal =-13963.690 grad(E)=33.898 E(BOND)=3233.056 E(ANGL)=2372.043 | | E(DIHE)=1107.570 E(IMPR)=200.452 E(VDW )=736.493 E(ELEC)=-23775.937 | | E(HARM)=2060.628 E(CDIH)=18.730 E(NCS )=0.000 E(NOE )=83.275 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.739 E(kin)=85.108 temperature=3.879 | | Etotal =98.067 grad(E)=0.437 E(BOND)=99.335 E(ANGL)=59.136 | | E(DIHE)=5.641 E(IMPR)=6.836 E(VDW )=22.208 E(ELEC)=72.840 | | E(HARM)=46.459 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=5.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5507.273 E(kin)=8610.364 temperature=392.476 | | Etotal =-14117.637 grad(E)=33.583 E(BOND)=3186.806 E(ANGL)=2350.017 | | E(DIHE)=1094.346 E(IMPR)=200.712 E(VDW )=782.970 E(ELEC)=-23843.045 | | E(HARM)=2012.675 E(CDIH)=18.109 E(NCS )=0.000 E(NOE )=79.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1037.989 E(kin)=369.059 temperature=16.822 | | Etotal =771.723 grad(E)=1.134 E(BOND)=180.480 E(ANGL)=131.095 | | E(DIHE)=10.805 E(IMPR)=9.746 E(VDW )=103.252 E(ELEC)=194.859 | | E(HARM)=412.389 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=8.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.76068 3.70767 -12.11248 velocity [A/ps] : -0.04304 -0.05295 0.03328 ang. mom. [amu A/ps] : 216906.41223-166735.32062 160748.62301 kin. ener. [Kcal/mol] : 2.53472 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: 7360 atoms have been selected out of 7360 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7360 atoms have been selected out of 7360 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2950 atoms have been selected out of 7360 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.76068 3.70767 -12.11248 velocity [A/ps] : -0.01085 -0.00367 0.04213 ang. mom. [amu A/ps] :-360546.16044-261738.38394 28002.35051 kin. ener. [Kcal/mol] : 0.83810 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.76068 3.70767 -12.11248 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)=-5289.056 E(kin)=10888.820 temperature=496.332 | | Etotal =-16177.876 grad(E)=32.546 E(BOND)=3111.038 E(ANGL)=2254.238 | | E(DIHE)=1114.996 E(IMPR)=209.057 E(VDW )=759.258 E(ELEC)=-23723.790 | | E(HARM)=0.000 E(CDIH)=19.263 E(NCS )=0.000 E(NOE )=78.064 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 789388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-348.398 E(kin)=10883.982 temperature=496.111 | | Etotal =-11232.380 grad(E)=38.510 E(BOND)=3930.665 E(ANGL)=2878.086 | | E(DIHE)=1100.373 E(IMPR)=231.197 E(VDW )=514.935 E(ELEC)=-22811.111 | | E(HARM)=2836.416 E(CDIH)=17.512 E(NCS )=0.000 E(NOE )=69.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2519.934 E(kin)=10160.726 temperature=463.144 | | Etotal =-12680.660 grad(E)=36.815 E(BOND)=3676.676 E(ANGL)=2745.507 | | E(DIHE)=1112.750 E(IMPR)=221.613 E(VDW )=721.388 E(ELEC)=-23430.960 | | E(HARM)=2157.443 E(CDIH)=21.392 E(NCS )=0.000 E(NOE )=93.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1670.373 E(kin)=376.759 temperature=17.173 | | Etotal =1513.134 grad(E)=1.600 E(BOND)=270.376 E(ANGL)=205.579 | | E(DIHE)=6.569 E(IMPR)=14.115 E(VDW )=141.939 E(ELEC)=327.685 | | E(HARM)=955.895 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=12.608 | | 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 789375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-548.210 E(kin)=10916.509 temperature=497.594 | | Etotal =-11464.720 grad(E)=39.051 E(BOND)=4125.247 E(ANGL)=3010.300 | | E(DIHE)=1100.465 E(IMPR)=257.920 E(VDW )=880.471 E(ELEC)=-23442.406 | | E(HARM)=2494.357 E(CDIH)=24.358 E(NCS )=0.000 E(NOE )=84.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-339.171 E(kin)=11006.051 temperature=501.675 | | Etotal =-11345.223 grad(E)=38.771 E(BOND)=4021.890 E(ANGL)=2987.964 | | E(DIHE)=1104.909 E(IMPR)=249.068 E(VDW )=646.628 E(ELEC)=-23002.464 | | E(HARM)=2546.689 E(CDIH)=19.722 E(NCS )=0.000 E(NOE )=80.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.692 E(kin)=108.726 temperature=4.956 | | Etotal =167.526 grad(E)=0.423 E(BOND)=94.905 E(ANGL)=76.919 | | E(DIHE)=3.687 E(IMPR)=6.977 E(VDW )=113.750 E(ELEC)=186.619 | | E(HARM)=102.993 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=5.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1429.553 E(kin)=10583.388 temperature=482.410 | | Etotal =-12012.941 grad(E)=37.793 E(BOND)=3849.283 E(ANGL)=2866.736 | | E(DIHE)=1108.829 E(IMPR)=235.340 E(VDW )=684.008 E(ELEC)=-23216.712 | | E(HARM)=2352.066 E(CDIH)=20.557 E(NCS )=0.000 E(NOE )=86.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1609.123 E(kin)=505.498 temperature=23.042 | | Etotal =1266.755 grad(E)=1.525 E(BOND)=266.173 E(ANGL)=196.941 | | E(DIHE)=6.614 E(IMPR)=17.675 E(VDW )=133.941 E(ELEC)=342.059 | | E(HARM)=707.142 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=11.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-544.458 E(kin)=10788.008 temperature=491.737 | | Etotal =-11332.466 grad(E)=38.972 E(BOND)=3985.008 E(ANGL)=3045.548 | | E(DIHE)=1117.713 E(IMPR)=232.328 E(VDW )=699.913 E(ELEC)=-23063.142 | | E(HARM)=2529.148 E(CDIH)=26.362 E(NCS )=0.000 E(NOE )=94.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-593.071 E(kin)=10964.143 temperature=499.765 | | Etotal =-11557.214 grad(E)=38.497 E(BOND)=3979.781 E(ANGL)=2944.450 | | E(DIHE)=1106.106 E(IMPR)=236.245 E(VDW )=779.847 E(ELEC)=-23275.020 | | E(HARM)=2554.593 E(CDIH)=19.658 E(NCS )=0.000 E(NOE )=97.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.653 E(kin)=106.050 temperature=4.834 | | Etotal =111.986 grad(E)=0.560 E(BOND)=101.716 E(ANGL)=84.603 | | E(DIHE)=5.666 E(IMPR)=8.159 E(VDW )=93.449 E(ELEC)=102.191 | | E(HARM)=28.798 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=7.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1150.726 E(kin)=10710.307 temperature=488.195 | | Etotal =-11861.032 grad(E)=38.028 E(BOND)=3892.782 E(ANGL)=2892.640 | | E(DIHE)=1107.921 E(IMPR)=235.642 E(VDW )=715.954 E(ELEC)=-23236.148 | | E(HARM)=2419.575 E(CDIH)=20.257 E(NCS )=0.000 E(NOE )=90.343 | | 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)=1371.855 E(kin)=454.222 temperature=20.704 | | Etotal =1058.354 grad(E)=1.329 E(BOND)=233.378 E(ANGL)=172.004 | | E(DIHE)=6.443 E(IMPR)=15.187 E(VDW )=130.047 E(ELEC)=286.774 | | E(HARM)=585.455 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=11.680 | | 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 789536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-496.563 E(kin)=11287.771 temperature=514.517 | | Etotal =-11784.333 grad(E)=37.663 E(BOND)=3722.192 E(ANGL)=2828.743 | | E(DIHE)=1123.685 E(IMPR)=241.235 E(VDW )=721.477 E(ELEC)=-23042.623 | | E(HARM)=2496.107 E(CDIH)=40.480 E(NCS )=0.000 E(NOE )=84.372 | | 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)=-479.760 E(kin)=10972.202 temperature=500.133 | | Etotal =-11451.961 grad(E)=38.561 E(BOND)=3958.592 E(ANGL)=2954.348 | | E(DIHE)=1119.861 E(IMPR)=246.633 E(VDW )=694.269 E(ELEC)=-23065.071 | | E(HARM)=2525.123 E(CDIH)=23.174 E(NCS )=0.000 E(NOE )=91.109 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.535 E(kin)=108.453 temperature=4.943 | | Etotal =109.764 grad(E)=0.502 E(BOND)=108.206 E(ANGL)=78.048 | | E(DIHE)=3.970 E(IMPR)=6.763 E(VDW )=32.028 E(ELEC)=78.768 | | E(HARM)=22.876 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=9.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-982.984 E(kin)=10775.780 temperature=491.179 | | Etotal =-11758.764 grad(E)=38.161 E(BOND)=3909.235 E(ANGL)=2908.067 | | E(DIHE)=1110.906 E(IMPR)=238.390 E(VDW )=710.533 E(ELEC)=-23193.379 | | E(HARM)=2445.962 E(CDIH)=20.987 E(NCS )=0.000 E(NOE )=90.535 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1223.172 E(kin)=412.964 temperature=18.824 | | Etotal =935.132 grad(E)=1.200 E(BOND)=211.159 E(ANGL)=156.287 | | E(DIHE)=7.861 E(IMPR)=14.390 E(VDW )=114.143 E(ELEC)=262.142 | | E(HARM)=509.203 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=11.193 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 velocity [A/ps] : 0.01745 0.04239 0.08098 ang. mom. [amu A/ps] :-331774.53839 140765.16797 179217.86601 kin. ener. [Kcal/mol] : 3.80815 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: 7360 atoms have been selected out of 7360 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7360 atoms have been selected out of 7360 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7360 SELRPN: 0 atoms have been selected out of 7360 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 velocity [A/ps] : -0.02616 -0.00174 0.03581 ang. mom. [amu A/ps] :-290574.85479 142757.45439 502473.01716 kin. ener. [Kcal/mol] : 0.86609 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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 20884 exclusions, 7575 interactions(1-4) and 13309 GB exclusions NBONDS: found 789315 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)=-1119.747 E(kin)=10913.324 temperature=497.449 | | Etotal =-12033.071 grad(E)=37.217 E(BOND)=3722.192 E(ANGL)=2828.743 | | E(DIHE)=3371.054 E(IMPR)=241.235 E(VDW )=721.477 E(ELEC)=-23042.623 | | E(HARM)=0.000 E(CDIH)=40.480 E(NCS )=0.000 E(NOE )=84.372 | | 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 789451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-721.980 E(kin)=11108.758 temperature=506.357 | | Etotal =-11830.738 grad(E)=36.824 E(BOND)=3554.076 E(ANGL)=3201.991 | | E(DIHE)=2933.849 E(IMPR)=272.426 E(VDW )=526.362 E(ELEC)=-22468.323 | | E(HARM)=0.000 E(CDIH)=33.939 E(NCS )=0.000 E(NOE )=114.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-816.259 E(kin)=10922.750 temperature=497.878 | | Etotal =-11739.009 grad(E)=37.227 E(BOND)=3790.028 E(ANGL)=3078.013 | | E(DIHE)=3087.822 E(IMPR)=258.575 E(VDW )=759.314 E(ELEC)=-22844.109 | | E(HARM)=0.000 E(CDIH)=28.107 E(NCS )=0.000 E(NOE )=103.241 | | 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 50 steps ----------------------- | E(kin)+E(total)=174.475 E(kin)=100.694 temperature=4.590 | | Etotal =165.205 grad(E)=0.258 E(BOND)=101.928 E(ANGL)=96.842 | | E(DIHE)=115.979 E(IMPR)=10.491 E(VDW )=109.972 E(ELEC)=222.075 | | E(HARM)=0.000 E(CDIH)=7.217 E(NCS )=0.000 E(NOE )=9.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1194.514 E(kin)=10960.633 temperature=499.605 | | Etotal =-12155.148 grad(E)=37.382 E(BOND)=3642.552 E(ANGL)=3265.085 | | E(DIHE)=2814.283 E(IMPR)=297.142 E(VDW )=344.131 E(ELEC)=-22683.545 | | E(HARM)=0.000 E(CDIH)=28.250 E(NCS )=0.000 E(NOE )=136.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-943.658 E(kin)=11027.559 temperature=502.656 | | Etotal =-11971.217 grad(E)=37.048 E(BOND)=3737.100 E(ANGL)=3201.609 | | E(DIHE)=2841.765 E(IMPR)=290.207 E(VDW )=363.259 E(ELEC)=-22560.908 | | E(HARM)=0.000 E(CDIH)=28.361 E(NCS )=0.000 E(NOE )=127.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.241 E(kin)=66.505 temperature=3.031 | | Etotal =172.090 grad(E)=0.332 E(BOND)=100.617 E(ANGL)=46.001 | | E(DIHE)=35.400 E(IMPR)=10.580 E(VDW )=59.957 E(ELEC)=105.683 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=7.698 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-879.958 E(kin)=10975.155 temperature=500.267 | | Etotal =-11855.113 grad(E)=37.137 E(BOND)=3763.564 E(ANGL)=3139.811 | | E(DIHE)=2964.794 E(IMPR)=274.391 E(VDW )=561.287 E(ELEC)=-22702.509 | | E(HARM)=0.000 E(CDIH)=28.234 E(NCS )=0.000 E(NOE )=115.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.124 E(kin)=100.137 temperature=4.564 | | Etotal =204.778 grad(E)=0.311 E(BOND)=104.675 E(ANGL)=97.807 | | E(DIHE)=149.961 E(IMPR)=19.004 E(VDW )=216.931 E(ELEC)=224.263 | | E(HARM)=0.000 E(CDIH)=6.262 E(NCS )=0.000 E(NOE )=14.951 | | 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 794581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1344.145 E(kin)=11037.185 temperature=503.095 | | Etotal =-12381.330 grad(E)=36.897 E(BOND)=3628.492 E(ANGL)=3241.289 | | E(DIHE)=2772.688 E(IMPR)=310.014 E(VDW )=434.964 E(ELEC)=-22924.240 | | E(HARM)=0.000 E(CDIH)=26.115 E(NCS )=0.000 E(NOE )=129.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1267.904 E(kin)=10989.417 temperature=500.917 | | Etotal =-12257.321 grad(E)=36.756 E(BOND)=3684.864 E(ANGL)=3215.427 | | E(DIHE)=2780.778 E(IMPR)=297.534 E(VDW )=410.865 E(ELEC)=-22803.457 | | E(HARM)=0.000 E(CDIH)=27.535 E(NCS )=0.000 E(NOE )=129.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.774 E(kin)=66.795 temperature=3.045 | | Etotal =78.500 grad(E)=0.330 E(BOND)=95.749 E(ANGL)=49.848 | | E(DIHE)=16.431 E(IMPR)=9.935 E(VDW )=40.860 E(ELEC)=102.562 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=9.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1009.274 E(kin)=10979.909 temperature=500.484 | | Etotal =-11989.182 grad(E)=37.010 E(BOND)=3737.331 E(ANGL)=3165.017 | | E(DIHE)=2903.455 E(IMPR)=282.105 E(VDW )=511.146 E(ELEC)=-22736.158 | | E(HARM)=0.000 E(CDIH)=28.001 E(NCS )=0.000 E(NOE )=119.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=233.369 E(kin)=90.649 temperature=4.132 | | Etotal =256.825 grad(E)=0.365 E(BOND)=108.337 E(ANGL)=92.067 | | E(DIHE)=150.356 E(IMPR)=19.817 E(VDW )=192.243 E(ELEC)=198.242 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=14.865 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 800777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1586.086 E(kin)=11023.948 temperature=502.491 | | Etotal =-12610.034 grad(E)=36.637 E(BOND)=3607.605 E(ANGL)=3229.418 | | E(DIHE)=2706.691 E(IMPR)=318.382 E(VDW )=602.543 E(ELEC)=-23227.496 | | E(HARM)=0.000 E(CDIH)=28.827 E(NCS )=0.000 E(NOE )=123.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1503.143 E(kin)=10999.072 temperature=501.357 | | Etotal =-12502.215 grad(E)=36.543 E(BOND)=3655.603 E(ANGL)=3215.551 | | E(DIHE)=2733.855 E(IMPR)=309.880 E(VDW )=515.575 E(ELEC)=-23088.026 | | E(HARM)=0.000 E(CDIH)=29.006 E(NCS )=0.000 E(NOE )=126.341 | | 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 50 steps ----------------------- | E(kin)+E(total)=50.966 E(kin)=61.892 temperature=2.821 | | Etotal =73.300 grad(E)=0.327 E(BOND)=78.870 E(ANGL)=48.283 | | E(DIHE)=16.845 E(IMPR)=4.746 E(VDW )=73.520 E(ELEC)=108.825 | | E(HARM)=0.000 E(CDIH)=6.819 E(NCS )=0.000 E(NOE )=9.686 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1132.741 E(kin)=10984.699 temperature=500.702 | | Etotal =-12117.440 grad(E)=36.893 E(BOND)=3716.899 E(ANGL)=3177.650 | | E(DIHE)=2861.055 E(IMPR)=289.049 E(VDW )=512.253 E(ELEC)=-22824.125 | | E(HARM)=0.000 E(CDIH)=28.252 E(NCS )=0.000 E(NOE )=121.526 | | 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 200 steps ----------------------- | E(kin)+E(total)=295.344 E(kin)=84.791 temperature=3.865 | | Etotal =316.486 grad(E)=0.409 E(BOND)=107.751 E(ANGL)=86.133 | | E(DIHE)=149.731 E(IMPR)=21.090 E(VDW )=170.508 E(ELEC)=235.903 | | E(HARM)=0.000 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=14.032 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 809809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1958.211 E(kin)=11014.038 temperature=502.039 | | Etotal =-12972.249 grad(E)=36.069 E(BOND)=3590.643 E(ANGL)=3157.388 | | E(DIHE)=2721.678 E(IMPR)=283.591 E(VDW )=557.896 E(ELEC)=-23433.663 | | E(HARM)=0.000 E(CDIH)=23.997 E(NCS )=0.000 E(NOE )=126.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1761.415 E(kin)=11013.042 temperature=501.994 | | Etotal =-12774.457 grad(E)=36.385 E(BOND)=3624.713 E(ANGL)=3202.336 | | E(DIHE)=2709.160 E(IMPR)=293.921 E(VDW )=571.596 E(ELEC)=-23332.034 | | E(HARM)=0.000 E(CDIH)=28.521 E(NCS )=0.000 E(NOE )=127.331 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.999 E(kin)=59.399 temperature=2.708 | | Etotal =143.526 grad(E)=0.324 E(BOND)=95.675 E(ANGL)=51.969 | | E(DIHE)=9.716 E(IMPR)=10.270 E(VDW )=46.613 E(ELEC)=71.481 | | E(HARM)=0.000 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=10.663 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1258.476 E(kin)=10990.368 temperature=500.961 | | Etotal =-12248.844 grad(E)=36.792 E(BOND)=3698.462 E(ANGL)=3182.587 | | E(DIHE)=2830.676 E(IMPR)=290.023 E(VDW )=524.122 E(ELEC)=-22925.707 | | E(HARM)=0.000 E(CDIH)=28.306 E(NCS )=0.000 E(NOE )=122.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=368.843 E(kin)=81.153 temperature=3.699 | | Etotal =391.558 grad(E)=0.443 E(BOND)=111.708 E(ANGL)=81.073 | | E(DIHE)=147.126 E(IMPR)=19.512 E(VDW )=155.745 E(ELEC)=294.648 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=13.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1972.580 E(kin)=11018.539 temperature=502.245 | | Etotal =-12991.120 grad(E)=36.198 E(BOND)=3602.070 E(ANGL)=3204.766 | | E(DIHE)=2734.016 E(IMPR)=308.961 E(VDW )=450.565 E(ELEC)=-23435.391 | | E(HARM)=0.000 E(CDIH)=29.416 E(NCS )=0.000 E(NOE )=114.477 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1890.016 E(kin)=10971.392 temperature=500.096 | | Etotal =-12861.407 grad(E)=36.354 E(BOND)=3629.129 E(ANGL)=3187.254 | | E(DIHE)=2734.241 E(IMPR)=297.087 E(VDW )=581.887 E(ELEC)=-23439.486 | | E(HARM)=0.000 E(CDIH)=27.602 E(NCS )=0.000 E(NOE )=120.878 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.810 E(kin)=55.942 temperature=2.550 | | Etotal =69.717 grad(E)=0.205 E(BOND)=77.095 E(ANGL)=39.452 | | E(DIHE)=9.945 E(IMPR)=9.831 E(VDW )=56.049 E(ELEC)=59.769 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=10.478 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1363.732 E(kin)=10987.205 temperature=500.816 | | Etotal =-12350.938 grad(E)=36.719 E(BOND)=3686.906 E(ANGL)=3183.365 | | E(DIHE)=2814.603 E(IMPR)=291.201 E(VDW )=533.749 E(ELEC)=-23011.337 | | E(HARM)=0.000 E(CDIH)=28.189 E(NCS )=0.000 E(NOE )=122.386 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=411.200 E(kin)=77.844 temperature=3.548 | | Etotal =425.077 grad(E)=0.444 E(BOND)=109.805 E(ANGL)=75.761 | | E(DIHE)=139.091 E(IMPR)=18.448 E(VDW )=145.605 E(ELEC)=331.068 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=13.170 | | 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 831212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 836485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 838880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 840968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1965.094 E(kin)=11077.082 temperature=504.913 | | Etotal =-13042.176 grad(E)=36.028 E(BOND)=3569.213 E(ANGL)=3123.453 | | E(DIHE)=2749.693 E(IMPR)=308.174 E(VDW )=514.243 E(ELEC)=-23437.634 | | E(HARM)=0.000 E(CDIH)=19.532 E(NCS )=0.000 E(NOE )=111.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1978.670 E(kin)=10970.255 temperature=500.044 | | Etotal =-12948.925 grad(E)=36.193 E(BOND)=3587.193 E(ANGL)=3189.103 | | E(DIHE)=2730.668 E(IMPR)=309.577 E(VDW )=479.523 E(ELEC)=-23388.653 | | E(HARM)=0.000 E(CDIH)=31.381 E(NCS )=0.000 E(NOE )=112.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.774 E(kin)=41.175 temperature=1.877 | | Etotal =45.165 grad(E)=0.163 E(BOND)=70.227 E(ANGL)=47.652 | | E(DIHE)=9.575 E(IMPR)=8.366 E(VDW )=26.360 E(ELEC)=57.291 | | E(HARM)=0.000 E(CDIH)=8.109 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 350 steps ----------------------------- | E(kin)+E(total)=-1451.581 E(kin)=10984.784 temperature=500.706 | | Etotal =-12436.364 grad(E)=36.644 E(BOND)=3672.661 E(ANGL)=3184.185 | | E(DIHE)=2802.613 E(IMPR)=293.826 E(VDW )=526.003 E(ELEC)=-23065.239 | | E(HARM)=0.000 E(CDIH)=28.645 E(NCS )=0.000 E(NOE )=120.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=437.396 E(kin)=73.969 temperature=3.372 | | Etotal =446.044 grad(E)=0.455 E(BOND)=110.710 E(ANGL)=72.445 | | E(DIHE)=132.130 E(IMPR)=18.522 E(VDW )=136.497 E(ELEC)=334.439 | | E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=12.870 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 843347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 845813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 848174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 850042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2138.254 E(kin)=11029.763 temperature=502.756 | | Etotal =-13168.017 grad(E)=36.046 E(BOND)=3636.484 E(ANGL)=3182.275 | | E(DIHE)=2681.714 E(IMPR)=324.760 E(VDW )=516.078 E(ELEC)=-23654.757 | | E(HARM)=0.000 E(CDIH)=25.020 E(NCS )=0.000 E(NOE )=120.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2070.953 E(kin)=10989.370 temperature=500.915 | | Etotal =-13060.323 grad(E)=36.102 E(BOND)=3585.776 E(ANGL)=3209.141 | | E(DIHE)=2714.902 E(IMPR)=311.496 E(VDW )=533.375 E(ELEC)=-23552.817 | | E(HARM)=0.000 E(CDIH)=28.360 E(NCS )=0.000 E(NOE )=109.443 | | 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)=64.028 E(kin)=45.308 temperature=2.065 | | Etotal =76.297 grad(E)=0.228 E(BOND)=75.517 E(ANGL)=38.489 | | E(DIHE)=23.291 E(IMPR)=15.087 E(VDW )=25.862 E(ELEC)=76.102 | | E(HARM)=0.000 E(CDIH)=7.245 E(NCS )=0.000 E(NOE )=7.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1529.002 E(kin)=10985.357 temperature=500.732 | | Etotal =-12514.359 grad(E)=36.576 E(BOND)=3661.801 E(ANGL)=3187.304 | | E(DIHE)=2791.649 E(IMPR)=296.035 E(VDW )=526.924 E(ELEC)=-23126.186 | | E(HARM)=0.000 E(CDIH)=28.609 E(NCS )=0.000 E(NOE )=119.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=458.118 E(kin)=71.038 temperature=3.238 | | Etotal =466.258 grad(E)=0.468 E(BOND)=110.739 E(ANGL)=69.610 | | E(DIHE)=127.222 E(IMPR)=19.046 E(VDW )=128.031 E(ELEC)=352.979 | | E(HARM)=0.000 E(CDIH)=6.328 E(NCS )=0.000 E(NOE )=12.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 852471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 854735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 857091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 859579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 861971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2231.399 E(kin)=10998.311 temperature=501.323 | | Etotal =-13229.711 grad(E)=35.824 E(BOND)=3677.462 E(ANGL)=3168.852 | | E(DIHE)=2698.817 E(IMPR)=293.881 E(VDW )=433.629 E(ELEC)=-23667.141 | | E(HARM)=0.000 E(CDIH)=19.865 E(NCS )=0.000 E(NOE )=144.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2157.725 E(kin)=10980.878 temperature=500.528 | | Etotal =-13138.604 grad(E)=35.967 E(BOND)=3560.537 E(ANGL)=3200.422 | | E(DIHE)=2698.308 E(IMPR)=309.029 E(VDW )=478.285 E(ELEC)=-23533.634 | | E(HARM)=0.000 E(CDIH)=28.501 E(NCS )=0.000 E(NOE )=119.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.356 E(kin)=56.619 temperature=2.581 | | Etotal =65.924 grad(E)=0.132 E(BOND)=65.949 E(ANGL)=34.974 | | E(DIHE)=15.038 E(IMPR)=12.143 E(VDW )=25.148 E(ELEC)=69.530 | | E(HARM)=0.000 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=8.135 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1598.860 E(kin)=10984.859 temperature=500.709 | | Etotal =-12583.720 grad(E)=36.508 E(BOND)=3650.549 E(ANGL)=3188.762 | | E(DIHE)=2781.278 E(IMPR)=297.478 E(VDW )=521.520 E(ELEC)=-23171.458 | | E(HARM)=0.000 E(CDIH)=28.597 E(NCS )=0.000 E(NOE )=119.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=475.097 E(kin)=69.598 temperature=3.172 | | Etotal =481.883 grad(E)=0.483 E(BOND)=111.340 E(ANGL)=66.783 | | E(DIHE)=123.582 E(IMPR)=18.855 E(VDW )=121.961 E(ELEC)=357.329 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=12.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 864371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 866839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2331.386 E(kin)=11027.089 temperature=502.634 | | Etotal =-13358.474 grad(E)=35.731 E(BOND)=3683.032 E(ANGL)=3076.381 | | E(DIHE)=2696.219 E(IMPR)=333.652 E(VDW )=549.742 E(ELEC)=-23855.559 | | E(HARM)=0.000 E(CDIH)=27.613 E(NCS )=0.000 E(NOE )=130.445 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2280.005 E(kin)=10982.003 temperature=500.579 | | Etotal =-13262.008 grad(E)=35.820 E(BOND)=3545.461 E(ANGL)=3202.955 | | E(DIHE)=2692.324 E(IMPR)=318.878 E(VDW )=549.930 E(ELEC)=-23723.147 | | E(HARM)=0.000 E(CDIH)=23.798 E(NCS )=0.000 E(NOE )=127.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.851 E(kin)=61.168 temperature=2.788 | | Etotal =74.097 grad(E)=0.251 E(BOND)=76.552 E(ANGL)=60.465 | | E(DIHE)=9.715 E(IMPR)=14.905 E(VDW )=51.633 E(ELEC)=86.756 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=7.252 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1666.975 E(kin)=10984.574 temperature=500.696 | | Etotal =-12651.549 grad(E)=36.439 E(BOND)=3640.040 E(ANGL)=3190.181 | | E(DIHE)=2772.382 E(IMPR)=299.618 E(VDW )=524.361 E(ELEC)=-23226.627 | | E(HARM)=0.000 E(CDIH)=28.117 E(NCS )=0.000 E(NOE )=120.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=495.070 E(kin)=68.807 temperature=3.136 | | Etotal =500.945 grad(E)=0.509 E(BOND)=112.858 E(ANGL)=66.315 | | E(DIHE)=120.279 E(IMPR)=19.581 E(VDW )=117.160 E(ELEC)=378.234 | | E(HARM)=0.000 E(CDIH)=6.366 E(NCS )=0.000 E(NOE )=12.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 873819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 876470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 882555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2484.572 E(kin)=10944.925 temperature=498.889 | | Etotal =-13429.496 grad(E)=35.408 E(BOND)=3591.124 E(ANGL)=3154.731 | | E(DIHE)=2697.032 E(IMPR)=297.010 E(VDW )=562.890 E(ELEC)=-23912.139 | | E(HARM)=0.000 E(CDIH)=23.033 E(NCS )=0.000 E(NOE )=156.822 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2467.641 E(kin)=10984.864 temperature=500.710 | | Etotal =-13452.505 grad(E)=35.633 E(BOND)=3517.102 E(ANGL)=3153.350 | | E(DIHE)=2700.981 E(IMPR)=310.415 E(VDW )=513.765 E(ELEC)=-23805.373 | | E(HARM)=0.000 E(CDIH)=24.628 E(NCS )=0.000 E(NOE )=132.626 | | 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)=48.925 E(kin)=57.295 temperature=2.612 | | Etotal =55.965 grad(E)=0.204 E(BOND)=64.743 E(ANGL)=46.082 | | E(DIHE)=13.140 E(IMPR)=12.101 E(VDW )=35.039 E(ELEC)=48.839 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=12.900 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1739.763 E(kin)=10984.600 temperature=500.698 | | Etotal =-12724.363 grad(E)=36.366 E(BOND)=3628.864 E(ANGL)=3186.833 | | E(DIHE)=2765.891 E(IMPR)=300.600 E(VDW )=523.398 E(ELEC)=-23279.240 | | E(HARM)=0.000 E(CDIH)=27.800 E(NCS )=0.000 E(NOE )=121.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=525.368 E(kin)=67.841 temperature=3.092 | | Etotal =530.506 grad(E)=0.541 E(BOND)=114.931 E(ANGL)=65.598 | | E(DIHE)=116.571 E(IMPR)=19.274 E(VDW )=112.247 E(ELEC)=397.434 | | E(HARM)=0.000 E(CDIH)=6.297 E(NCS )=0.000 E(NOE )=12.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 885023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 887713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 890097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2530.761 E(kin)=10994.757 temperature=501.161 | | Etotal =-13525.518 grad(E)=35.214 E(BOND)=3500.984 E(ANGL)=3214.495 | | E(DIHE)=2656.532 E(IMPR)=328.041 E(VDW )=462.625 E(ELEC)=-23832.414 | | E(HARM)=0.000 E(CDIH)=24.479 E(NCS )=0.000 E(NOE )=119.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2468.002 E(kin)=10975.670 temperature=500.291 | | Etotal =-13443.672 grad(E)=35.637 E(BOND)=3513.677 E(ANGL)=3219.078 | | E(DIHE)=2669.129 E(IMPR)=311.931 E(VDW )=455.852 E(ELEC)=-23764.401 | | E(HARM)=0.000 E(CDIH)=24.286 E(NCS )=0.000 E(NOE )=126.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.138 E(kin)=55.179 temperature=2.515 | | Etotal =67.687 grad(E)=0.327 E(BOND)=62.719 E(ANGL)=51.968 | | E(DIHE)=9.436 E(IMPR)=10.977 E(VDW )=45.039 E(ELEC)=61.095 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=11.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1800.449 E(kin)=10983.856 temperature=500.664 | | Etotal =-12784.305 grad(E)=36.305 E(BOND)=3619.265 E(ANGL)=3189.520 | | E(DIHE)=2757.828 E(IMPR)=301.544 E(VDW )=517.769 E(ELEC)=-23319.670 | | E(HARM)=0.000 E(CDIH)=27.507 E(NCS )=0.000 E(NOE )=121.932 | | 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 600 steps ----------------------- | E(kin)+E(total)=541.861 E(kin)=66.923 temperature=3.050 | | Etotal =545.792 grad(E)=0.564 E(BOND)=115.973 E(ANGL)=65.184 | | E(DIHE)=114.800 E(IMPR)=18.984 E(VDW )=109.850 E(ELEC)=403.834 | | E(HARM)=0.000 E(CDIH)=6.356 E(NCS )=0.000 E(NOE )=12.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 895504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 905737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2531.080 E(kin)=11014.693 temperature=502.069 | | Etotal =-13545.773 grad(E)=35.400 E(BOND)=3421.036 E(ANGL)=3196.275 | | E(DIHE)=2641.162 E(IMPR)=299.964 E(VDW )=417.130 E(ELEC)=-23682.572 | | E(HARM)=0.000 E(CDIH)=30.098 E(NCS )=0.000 E(NOE )=131.136 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2524.202 E(kin)=10970.860 temperature=500.071 | | Etotal =-13495.062 grad(E)=35.574 E(BOND)=3487.949 E(ANGL)=3199.669 | | E(DIHE)=2644.423 E(IMPR)=317.588 E(VDW )=360.913 E(ELEC)=-23648.069 | | E(HARM)=0.000 E(CDIH)=27.008 E(NCS )=0.000 E(NOE )=115.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.249 E(kin)=35.021 temperature=1.596 | | Etotal =35.614 grad(E)=0.169 E(BOND)=75.386 E(ANGL)=44.917 | | E(DIHE)=8.174 E(IMPR)=9.099 E(VDW )=62.891 E(ELEC)=78.358 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=7.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1856.123 E(kin)=10982.856 temperature=500.618 | | Etotal =-12838.979 grad(E)=36.249 E(BOND)=3609.164 E(ANGL)=3190.301 | | E(DIHE)=2749.104 E(IMPR)=302.778 E(VDW )=505.703 E(ELEC)=-23344.932 | | E(HARM)=0.000 E(CDIH)=27.469 E(NCS )=0.000 E(NOE )=121.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=555.185 E(kin)=65.119 temperature=2.968 | | Etotal =557.622 grad(E)=0.578 E(BOND)=118.645 E(ANGL)=63.911 | | E(DIHE)=114.383 E(IMPR)=18.903 E(VDW )=114.848 E(ELEC)=398.331 | | E(HARM)=0.000 E(CDIH)=6.304 E(NCS )=0.000 E(NOE )=12.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 908147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 910179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 914210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2624.439 E(kin)=10956.276 temperature=499.407 | | Etotal =-13580.716 grad(E)=35.521 E(BOND)=3448.685 E(ANGL)=3110.362 | | E(DIHE)=2675.768 E(IMPR)=322.050 E(VDW )=334.127 E(ELEC)=-23624.338 | | E(HARM)=0.000 E(CDIH)=18.493 E(NCS )=0.000 E(NOE )=134.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2598.452 E(kin)=10980.033 temperature=500.489 | | Etotal =-13578.484 grad(E)=35.545 E(BOND)=3486.905 E(ANGL)=3179.795 | | E(DIHE)=2668.507 E(IMPR)=308.776 E(VDW )=358.375 E(ELEC)=-23729.700 | | E(HARM)=0.000 E(CDIH)=27.988 E(NCS )=0.000 E(NOE )=120.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.053 E(kin)=47.333 temperature=2.158 | | Etotal =65.484 grad(E)=0.220 E(BOND)=62.889 E(ANGL)=53.238 | | E(DIHE)=14.996 E(IMPR)=6.385 E(VDW )=33.115 E(ELEC)=67.841 | | E(HARM)=0.000 E(CDIH)=7.811 E(NCS )=0.000 E(NOE )=10.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1909.146 E(kin)=10982.655 temperature=500.609 | | Etotal =-12891.801 grad(E)=36.199 E(BOND)=3600.431 E(ANGL)=3189.550 | | E(DIHE)=2743.347 E(IMPR)=303.207 E(VDW )=495.180 E(ELEC)=-23372.415 | | E(HARM)=0.000 E(CDIH)=27.506 E(NCS )=0.000 E(NOE )=121.393 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=568.293 E(kin)=64.017 temperature=2.918 | | Etotal =570.360 grad(E)=0.589 E(BOND)=119.771 E(ANGL)=63.267 | | E(DIHE)=112.232 E(IMPR)=18.360 E(VDW )=117.328 E(ELEC)=396.840 | | E(HARM)=0.000 E(CDIH)=6.425 E(NCS )=0.000 E(NOE )=12.443 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 916028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2649.377 E(kin)=10907.311 temperature=497.175 | | Etotal =-13556.688 grad(E)=35.862 E(BOND)=3453.331 E(ANGL)=3193.195 | | E(DIHE)=2731.101 E(IMPR)=302.855 E(VDW )=355.277 E(ELEC)=-23736.909 | | E(HARM)=0.000 E(CDIH)=23.969 E(NCS )=0.000 E(NOE )=120.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2600.085 E(kin)=10973.358 temperature=500.185 | | Etotal =-13573.442 grad(E)=35.510 E(BOND)=3475.091 E(ANGL)=3179.204 | | E(DIHE)=2692.153 E(IMPR)=319.187 E(VDW )=397.321 E(ELEC)=-23791.460 | | E(HARM)=0.000 E(CDIH)=26.057 E(NCS )=0.000 E(NOE )=129.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.115 E(kin)=58.616 temperature=2.672 | | Etotal =73.836 grad(E)=0.204 E(BOND)=70.713 E(ANGL)=32.325 | | E(DIHE)=15.873 E(IMPR)=6.672 E(VDW )=58.677 E(ELEC)=86.196 | | E(HARM)=0.000 E(CDIH)=7.179 E(NCS )=0.000 E(NOE )=11.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1955.209 E(kin)=10982.035 temperature=500.581 | | Etotal =-12937.243 grad(E)=36.153 E(BOND)=3592.075 E(ANGL)=3188.861 | | E(DIHE)=2739.934 E(IMPR)=304.272 E(VDW )=488.656 E(ELEC)=-23400.352 | | E(HARM)=0.000 E(CDIH)=27.409 E(NCS )=0.000 E(NOE )=121.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=575.574 E(kin)=63.713 temperature=2.904 | | Etotal =576.972 grad(E)=0.596 E(BOND)=121.242 E(ANGL)=61.742 | | E(DIHE)=109.252 E(IMPR)=18.261 E(VDW )=116.934 E(ELEC)=398.001 | | E(HARM)=0.000 E(CDIH)=6.488 E(NCS )=0.000 E(NOE )=12.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 925161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2802.186 E(kin)=10974.750 temperature=500.249 | | Etotal =-13776.936 grad(E)=35.592 E(BOND)=3435.361 E(ANGL)=3191.288 | | E(DIHE)=2662.325 E(IMPR)=306.932 E(VDW )=423.904 E(ELEC)=-23913.801 | | E(HARM)=0.000 E(CDIH)=19.474 E(NCS )=0.000 E(NOE )=97.582 | | 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)=-2747.554 E(kin)=10988.895 temperature=500.893 | | Etotal =-13736.449 grad(E)=35.437 E(BOND)=3462.985 E(ANGL)=3157.375 | | E(DIHE)=2680.467 E(IMPR)=315.051 E(VDW )=334.727 E(ELEC)=-23822.642 | | E(HARM)=0.000 E(CDIH)=27.870 E(NCS )=0.000 E(NOE )=107.720 | | 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)=40.349 E(kin)=45.546 temperature=2.076 | | Etotal =52.095 grad(E)=0.209 E(BOND)=62.994 E(ANGL)=43.818 | | E(DIHE)=15.998 E(IMPR)=10.617 E(VDW )=43.965 E(ELEC)=83.821 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=7.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-2004.730 E(kin)=10982.464 temperature=500.600 | | Etotal =-12987.194 grad(E)=36.108 E(BOND)=3584.007 E(ANGL)=3186.893 | | E(DIHE)=2736.218 E(IMPR)=304.946 E(VDW )=479.035 E(ELEC)=-23426.745 | | E(HARM)=0.000 E(CDIH)=27.438 E(NCS )=0.000 E(NOE )=121.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=589.464 E(kin)=62.754 temperature=2.860 | | Etotal =591.343 grad(E)=0.605 E(BOND)=122.496 E(ANGL)=61.253 | | E(DIHE)=106.833 E(IMPR)=18.069 E(VDW )=119.700 E(ELEC)=399.240 | | E(HARM)=0.000 E(CDIH)=6.450 E(NCS )=0.000 E(NOE )=12.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 931480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2795.384 E(kin)=10951.554 temperature=499.191 | | Etotal =-13746.938 grad(E)=35.630 E(BOND)=3495.733 E(ANGL)=3119.893 | | E(DIHE)=2688.400 E(IMPR)=305.244 E(VDW )=399.612 E(ELEC)=-23910.954 | | E(HARM)=0.000 E(CDIH)=26.394 E(NCS )=0.000 E(NOE )=128.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2805.715 E(kin)=10967.968 temperature=499.940 | | Etotal =-13773.684 grad(E)=35.423 E(BOND)=3462.815 E(ANGL)=3159.226 | | E(DIHE)=2660.070 E(IMPR)=306.166 E(VDW )=381.921 E(ELEC)=-23886.409 | | E(HARM)=0.000 E(CDIH)=26.554 E(NCS )=0.000 E(NOE )=115.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.215 E(kin)=49.687 temperature=2.265 | | Etotal =53.497 grad(E)=0.190 E(BOND)=70.359 E(ANGL)=33.726 | | E(DIHE)=10.116 E(IMPR)=2.971 E(VDW )=24.364 E(ELEC)=46.428 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=10.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2051.847 E(kin)=10981.611 temperature=500.561 | | Etotal =-13033.458 grad(E)=36.068 E(BOND)=3576.878 E(ANGL)=3185.265 | | E(DIHE)=2731.738 E(IMPR)=305.018 E(VDW )=473.323 E(ELEC)=-23453.784 | | E(HARM)=0.000 E(CDIH)=27.386 E(NCS )=0.000 E(NOE )=120.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=602.156 E(kin)=62.155 temperature=2.833 | | Etotal =602.935 grad(E)=0.610 E(BOND)=123.398 E(ANGL)=60.337 | | E(DIHE)=105.209 E(IMPR)=17.546 E(VDW )=118.500 E(ELEC)=402.295 | | E(HARM)=0.000 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=12.677 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 938443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2894.391 E(kin)=10968.135 temperature=499.947 | | Etotal =-13862.526 grad(E)=35.177 E(BOND)=3372.294 E(ANGL)=3158.453 | | E(DIHE)=2663.040 E(IMPR)=315.275 E(VDW )=352.563 E(ELEC)=-23865.565 | | E(HARM)=0.000 E(CDIH)=32.149 E(NCS )=0.000 E(NOE )=109.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2883.984 E(kin)=10979.642 temperature=500.472 | | Etotal =-13863.627 grad(E)=35.429 E(BOND)=3456.179 E(ANGL)=3127.926 | | E(DIHE)=2667.378 E(IMPR)=312.019 E(VDW )=361.445 E(ELEC)=-23934.554 | | E(HARM)=0.000 E(CDIH)=29.072 E(NCS )=0.000 E(NOE )=116.908 | | 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)=49.362 E(kin)=71.553 temperature=3.261 | | Etotal =72.388 grad(E)=0.127 E(BOND)=55.706 E(ANGL)=56.750 | | E(DIHE)=10.934 E(IMPR)=7.501 E(VDW )=44.927 E(ELEC)=72.712 | | E(HARM)=0.000 E(CDIH)=7.178 E(NCS )=0.000 E(NOE )=11.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2098.077 E(kin)=10981.502 temperature=500.556 | | Etotal =-13079.578 grad(E)=36.032 E(BOND)=3570.173 E(ANGL)=3182.080 | | E(DIHE)=2728.163 E(IMPR)=305.406 E(VDW )=467.107 E(ELEC)=-23480.493 | | E(HARM)=0.000 E(CDIH)=27.480 E(NCS )=0.000 E(NOE )=120.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=615.561 E(kin)=62.716 temperature=2.859 | | Etotal =616.268 grad(E)=0.612 E(BOND)=123.765 E(ANGL)=61.561 | | E(DIHE)=103.334 E(IMPR)=17.218 E(VDW )=118.453 E(ELEC)=406.536 | | E(HARM)=0.000 E(CDIH)=6.472 E(NCS )=0.000 E(NOE )=12.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 943276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2891.223 E(kin)=11016.303 temperature=502.143 | | Etotal =-13907.526 grad(E)=35.242 E(BOND)=3389.436 E(ANGL)=3179.320 | | E(DIHE)=2658.777 E(IMPR)=300.276 E(VDW )=303.580 E(ELEC)=-23873.693 | | E(HARM)=0.000 E(CDIH)=18.609 E(NCS )=0.000 E(NOE )=116.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2899.575 E(kin)=10970.970 temperature=500.076 | | Etotal =-13870.545 grad(E)=35.463 E(BOND)=3455.172 E(ANGL)=3109.659 | | E(DIHE)=2652.977 E(IMPR)=315.572 E(VDW )=351.209 E(ELEC)=-23902.447 | | E(HARM)=0.000 E(CDIH)=26.949 E(NCS )=0.000 E(NOE )=120.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.881 E(kin)=52.519 temperature=2.394 | | Etotal =54.940 grad(E)=0.265 E(BOND)=60.975 E(ANGL)=41.776 | | E(DIHE)=8.150 E(IMPR)=9.861 E(VDW )=34.434 E(ELEC)=40.615 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=18.153 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-2140.261 E(kin)=10980.947 temperature=500.531 | | Etotal =-13121.208 grad(E)=36.002 E(BOND)=3564.120 E(ANGL)=3178.268 | | E(DIHE)=2724.206 E(IMPR)=305.942 E(VDW )=461.007 E(ELEC)=-23502.701 | | E(HARM)=0.000 E(CDIH)=27.452 E(NCS )=0.000 E(NOE )=120.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=625.319 E(kin)=62.265 temperature=2.838 | | Etotal =625.421 grad(E)=0.612 E(BOND)=123.963 E(ANGL)=62.798 | | E(DIHE)=101.987 E(IMPR)=17.063 E(VDW )=118.426 E(ELEC)=406.863 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=12.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 947883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2996.867 E(kin)=10984.776 temperature=500.706 | | Etotal =-13981.644 grad(E)=35.499 E(BOND)=3355.609 E(ANGL)=3188.509 | | E(DIHE)=2656.967 E(IMPR)=312.401 E(VDW )=423.210 E(ELEC)=-24049.528 | | E(HARM)=0.000 E(CDIH)=35.454 E(NCS )=0.000 E(NOE )=95.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2977.799 E(kin)=10982.346 temperature=500.595 | | Etotal =-13960.145 grad(E)=35.437 E(BOND)=3447.713 E(ANGL)=3142.677 | | E(DIHE)=2658.924 E(IMPR)=299.473 E(VDW )=399.045 E(ELEC)=-24044.903 | | E(HARM)=0.000 E(CDIH)=29.585 E(NCS )=0.000 E(NOE )=107.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.824 E(kin)=51.314 temperature=2.339 | | Etotal =59.253 grad(E)=0.254 E(BOND)=55.689 E(ANGL)=42.835 | | E(DIHE)=18.158 E(IMPR)=8.360 E(VDW )=45.244 E(ELEC)=77.851 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=11.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2182.138 E(kin)=10981.017 temperature=500.534 | | Etotal =-13163.155 grad(E)=35.974 E(BOND)=3558.300 E(ANGL)=3176.488 | | E(DIHE)=2720.942 E(IMPR)=305.618 E(VDW )=457.909 E(ELEC)=-23529.811 | | E(HARM)=0.000 E(CDIH)=27.558 E(NCS )=0.000 E(NOE )=119.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=636.309 E(kin)=61.765 temperature=2.815 | | Etotal =636.554 grad(E)=0.612 E(BOND)=124.085 E(ANGL)=62.437 | | E(DIHE)=100.500 E(IMPR)=16.795 E(VDW )=116.654 E(ELEC)=414.159 | | E(HARM)=0.000 E(CDIH)=6.371 E(NCS )=0.000 E(NOE )=13.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 950485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3071.922 E(kin)=11045.411 temperature=503.470 | | Etotal =-14117.333 grad(E)=35.179 E(BOND)=3341.498 E(ANGL)=3118.531 | | E(DIHE)=2644.562 E(IMPR)=296.105 E(VDW )=335.988 E(ELEC)=-24002.085 | | E(HARM)=0.000 E(CDIH)=20.847 E(NCS )=0.000 E(NOE )=127.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3026.537 E(kin)=10980.534 temperature=500.512 | | Etotal =-14007.071 grad(E)=35.345 E(BOND)=3437.172 E(ANGL)=3141.497 | | E(DIHE)=2643.005 E(IMPR)=295.015 E(VDW )=393.224 E(ELEC)=-24052.443 | | E(HARM)=0.000 E(CDIH)=25.614 E(NCS )=0.000 E(NOE )=109.847 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.615 E(kin)=58.752 temperature=2.678 | | Etotal =66.295 grad(E)=0.144 E(BOND)=59.478 E(ANGL)=46.683 | | E(DIHE)=15.299 E(IMPR)=4.767 E(VDW )=29.476 E(ELEC)=44.892 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=9.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2222.347 E(kin)=10980.994 temperature=500.533 | | Etotal =-13203.341 grad(E)=35.944 E(BOND)=3552.532 E(ANGL)=3174.822 | | E(DIHE)=2717.230 E(IMPR)=305.113 E(VDW )=454.829 E(ELEC)=-23554.699 | | E(HARM)=0.000 E(CDIH)=27.466 E(NCS )=0.000 E(NOE )=119.365 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=646.538 E(kin)=61.625 temperature=2.809 | | Etotal =646.849 grad(E)=0.613 E(BOND)=124.490 E(ANGL)=62.226 | | E(DIHE)=99.528 E(IMPR)=16.577 E(VDW )=114.854 E(ELEC)=419.337 | | E(HARM)=0.000 E(CDIH)=6.312 E(NCS )=0.000 E(NOE )=13.232 | | 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 953210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2963.979 E(kin)=10898.434 temperature=496.770 | | Etotal =-13862.413 grad(E)=35.467 E(BOND)=3382.732 E(ANGL)=3247.782 | | E(DIHE)=2659.881 E(IMPR)=326.688 E(VDW )=277.043 E(ELEC)=-23881.075 | | E(HARM)=0.000 E(CDIH)=21.766 E(NCS )=0.000 E(NOE )=102.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3075.385 E(kin)=10952.129 temperature=499.218 | | Etotal =-14027.514 grad(E)=35.223 E(BOND)=3428.616 E(ANGL)=3157.718 | | E(DIHE)=2648.304 E(IMPR)=312.542 E(VDW )=338.118 E(ELEC)=-24057.156 | | E(HARM)=0.000 E(CDIH)=30.319 E(NCS )=0.000 E(NOE )=114.025 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.853 E(kin)=49.371 temperature=2.250 | | Etotal =83.663 grad(E)=0.149 E(BOND)=44.210 E(ANGL)=43.077 | | E(DIHE)=9.192 E(IMPR)=9.319 E(VDW )=38.114 E(ELEC)=69.622 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=6.262 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2261.122 E(kin)=10979.682 temperature=500.473 | | Etotal =-13240.804 grad(E)=35.911 E(BOND)=3546.899 E(ANGL)=3174.045 | | E(DIHE)=2714.097 E(IMPR)=305.451 E(VDW )=449.524 E(ELEC)=-23577.538 | | E(HARM)=0.000 E(CDIH)=27.596 E(NCS )=0.000 E(NOE )=119.122 | | 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 1100 steps ----------------------- | E(kin)+E(total)=656.301 E(kin)=61.416 temperature=2.799 | | Etotal =655.122 grad(E)=0.618 E(BOND)=124.693 E(ANGL)=61.588 | | E(DIHE)=98.314 E(IMPR)=16.391 E(VDW )=115.103 E(ELEC)=423.113 | | E(HARM)=0.000 E(CDIH)=6.335 E(NCS )=0.000 E(NOE )=13.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 953925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2949.490 E(kin)=10849.946 temperature=494.560 | | Etotal =-13799.436 grad(E)=35.687 E(BOND)=3494.288 E(ANGL)=3241.317 | | E(DIHE)=2647.451 E(IMPR)=307.713 E(VDW )=270.256 E(ELEC)=-23901.172 | | E(HARM)=0.000 E(CDIH)=19.753 E(NCS )=0.000 E(NOE )=120.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2968.907 E(kin)=10968.011 temperature=499.942 | | Etotal =-13936.918 grad(E)=35.328 E(BOND)=3430.785 E(ANGL)=3161.635 | | E(DIHE)=2651.160 E(IMPR)=320.961 E(VDW )=278.596 E(ELEC)=-23924.194 | | E(HARM)=0.000 E(CDIH)=30.107 E(NCS )=0.000 E(NOE )=114.031 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.872 E(kin)=43.380 temperature=1.977 | | Etotal =44.544 grad(E)=0.146 E(BOND)=54.118 E(ANGL)=49.081 | | E(DIHE)=12.703 E(IMPR)=4.641 E(VDW )=27.156 E(ELEC)=38.277 | | E(HARM)=0.000 E(CDIH)=9.827 E(NCS )=0.000 E(NOE )=9.340 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-2291.895 E(kin)=10979.175 temperature=500.450 | | Etotal =-13271.070 grad(E)=35.886 E(BOND)=3541.851 E(ANGL)=3173.505 | | E(DIHE)=2711.361 E(IMPR)=306.125 E(VDW )=442.092 E(ELEC)=-23592.610 | | E(HARM)=0.000 E(CDIH)=27.705 E(NCS )=0.000 E(NOE )=118.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=657.913 E(kin)=60.790 temperature=2.771 | | Etotal =656.326 grad(E)=0.617 E(BOND)=124.742 E(ANGL)=61.150 | | E(DIHE)=97.042 E(IMPR)=16.368 E(VDW )=117.982 E(ELEC)=419.884 | | E(HARM)=0.000 E(CDIH)=6.546 E(NCS )=0.000 E(NOE )=12.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 954253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2978.094 E(kin)=11074.708 temperature=504.805 | | Etotal =-14052.803 grad(E)=34.977 E(BOND)=3387.795 E(ANGL)=3149.489 | | E(DIHE)=2672.979 E(IMPR)=320.232 E(VDW )=195.869 E(ELEC)=-23913.988 | | E(HARM)=0.000 E(CDIH)=20.389 E(NCS )=0.000 E(NOE )=114.433 | | 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)=-2942.820 E(kin)=10976.305 temperature=500.320 | | Etotal =-13919.126 grad(E)=35.326 E(BOND)=3441.686 E(ANGL)=3158.690 | | E(DIHE)=2652.637 E(IMPR)=305.369 E(VDW )=299.373 E(ELEC)=-23923.735 | | E(HARM)=0.000 E(CDIH)=28.856 E(NCS )=0.000 E(NOE )=117.999 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.551 E(kin)=59.415 temperature=2.708 | | Etotal =64.226 grad(E)=0.230 E(BOND)=52.716 E(ANGL)=58.695 | | E(DIHE)=9.468 E(IMPR)=6.927 E(VDW )=64.624 E(ELEC)=76.181 | | E(HARM)=0.000 E(CDIH)=6.784 E(NCS )=0.000 E(NOE )=7.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2319.017 E(kin)=10979.055 temperature=500.445 | | Etotal =-13298.072 grad(E)=35.863 E(BOND)=3537.677 E(ANGL)=3172.888 | | E(DIHE)=2708.914 E(IMPR)=306.094 E(VDW )=436.146 E(ELEC)=-23606.407 | | E(HARM)=0.000 E(CDIH)=27.753 E(NCS )=0.000 E(NOE )=118.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=657.090 E(kin)=60.736 temperature=2.768 | | Etotal =655.558 grad(E)=0.616 E(BOND)=124.212 E(ANGL)=61.121 | | E(DIHE)=95.740 E(IMPR)=16.087 E(VDW )=119.696 E(ELEC)=416.625 | | E(HARM)=0.000 E(CDIH)=6.560 E(NCS )=0.000 E(NOE )=12.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 954265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3121.754 E(kin)=10952.662 temperature=499.242 | | Etotal =-14074.417 grad(E)=35.480 E(BOND)=3536.562 E(ANGL)=3050.875 | | E(DIHE)=2682.568 E(IMPR)=292.457 E(VDW )=270.428 E(ELEC)=-24036.389 | | E(HARM)=0.000 E(CDIH)=31.575 E(NCS )=0.000 E(NOE )=97.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3070.416 E(kin)=10986.447 temperature=500.782 | | Etotal =-14056.862 grad(E)=35.233 E(BOND)=3429.928 E(ANGL)=3121.477 | | E(DIHE)=2681.730 E(IMPR)=303.208 E(VDW )=234.639 E(ELEC)=-23961.975 | | E(HARM)=0.000 E(CDIH)=24.846 E(NCS )=0.000 E(NOE )=109.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.665 E(kin)=68.845 temperature=3.138 | | Etotal =75.983 grad(E)=0.176 E(BOND)=48.366 E(ANGL)=38.637 | | E(DIHE)=9.095 E(IMPR)=10.307 E(VDW )=25.106 E(ELEC)=29.529 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=8.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2349.073 E(kin)=10979.351 temperature=500.458 | | Etotal =-13328.424 grad(E)=35.837 E(BOND)=3533.367 E(ANGL)=3170.831 | | E(DIHE)=2707.827 E(IMPR)=305.978 E(VDW )=428.085 E(ELEC)=-23620.629 | | E(HARM)=0.000 E(CDIH)=27.636 E(NCS )=0.000 E(NOE )=118.480 | | 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 1250 steps ----------------------- | E(kin)+E(total)=660.518 E(kin)=61.098 temperature=2.785 | | Etotal =659.475 grad(E)=0.617 E(BOND)=123.898 E(ANGL)=61.217 | | E(DIHE)=93.974 E(IMPR)=15.906 E(VDW )=123.849 E(ELEC)=414.153 | | E(HARM)=0.000 E(CDIH)=6.534 E(NCS )=0.000 E(NOE )=12.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 954530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3094.189 E(kin)=11004.323 temperature=501.597 | | Etotal =-14098.512 grad(E)=34.944 E(BOND)=3440.490 E(ANGL)=3105.105 | | E(DIHE)=2660.217 E(IMPR)=283.948 E(VDW )=107.522 E(ELEC)=-23832.304 | | E(HARM)=0.000 E(CDIH)=22.630 E(NCS )=0.000 E(NOE )=113.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3128.036 E(kin)=10964.010 temperature=499.759 | | Etotal =-14092.046 grad(E)=35.237 E(BOND)=3418.024 E(ANGL)=3151.782 | | E(DIHE)=2661.363 E(IMPR)=305.795 E(VDW )=218.675 E(ELEC)=-23983.514 | | E(HARM)=0.000 E(CDIH)=26.906 E(NCS )=0.000 E(NOE )=108.923 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.535 E(kin)=46.522 temperature=2.121 | | Etotal =51.613 grad(E)=0.186 E(BOND)=48.499 E(ANGL)=51.803 | | E(DIHE)=13.466 E(IMPR)=10.570 E(VDW )=52.698 E(ELEC)=89.662 | | E(HARM)=0.000 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=13.177 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2379.033 E(kin)=10978.761 temperature=500.432 | | Etotal =-13357.794 grad(E)=35.814 E(BOND)=3528.931 E(ANGL)=3170.099 | | E(DIHE)=2706.040 E(IMPR)=305.971 E(VDW )=420.031 E(ELEC)=-23634.586 | | E(HARM)=0.000 E(CDIH)=27.608 E(NCS )=0.000 E(NOE )=118.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=664.804 E(kin)=60.674 temperature=2.766 | | Etotal =663.210 grad(E)=0.617 E(BOND)=123.866 E(ANGL)=60.992 | | E(DIHE)=92.619 E(IMPR)=15.734 E(VDW )=128.364 E(ELEC)=412.438 | | E(HARM)=0.000 E(CDIH)=6.480 E(NCS )=0.000 E(NOE )=12.930 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 955192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3004.747 E(kin)=10910.445 temperature=497.318 | | Etotal =-13915.192 grad(E)=35.755 E(BOND)=3548.017 E(ANGL)=3141.232 | | E(DIHE)=2645.844 E(IMPR)=314.566 E(VDW )=217.278 E(ELEC)=-23920.199 | | E(HARM)=0.000 E(CDIH)=28.264 E(NCS )=0.000 E(NOE )=109.805 | | 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)=-3078.903 E(kin)=10958.871 temperature=499.525 | | Etotal =-14037.774 grad(E)=35.305 E(BOND)=3436.433 E(ANGL)=3130.211 | | E(DIHE)=2644.113 E(IMPR)=309.361 E(VDW )=193.287 E(ELEC)=-23899.223 | | E(HARM)=0.000 E(CDIH)=29.370 E(NCS )=0.000 E(NOE )=118.674 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.952 E(kin)=60.426 temperature=2.754 | | Etotal =69.309 grad(E)=0.269 E(BOND)=61.332 E(ANGL)=58.706 | | E(DIHE)=8.435 E(IMPR)=9.324 E(VDW )=67.054 E(ELEC)=116.942 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=10.333 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2404.954 E(kin)=10978.024 temperature=500.398 | | Etotal =-13382.978 grad(E)=35.796 E(BOND)=3525.505 E(ANGL)=3168.621 | | E(DIHE)=2703.746 E(IMPR)=306.097 E(VDW )=411.633 E(ELEC)=-23644.388 | | E(HARM)=0.000 E(CDIH)=27.674 E(NCS )=0.000 E(NOE )=118.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=665.652 E(kin)=60.781 temperature=2.771 | | Etotal =663.495 grad(E)=0.615 E(BOND)=123.366 E(ANGL)=61.373 | | E(DIHE)=91.652 E(IMPR)=15.557 E(VDW )=133.668 E(ELEC)=408.423 | | E(HARM)=0.000 E(CDIH)=6.456 E(NCS )=0.000 E(NOE )=12.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 955026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3010.202 E(kin)=10990.924 temperature=500.986 | | Etotal =-14001.126 grad(E)=35.686 E(BOND)=3460.363 E(ANGL)=3162.154 | | E(DIHE)=2641.649 E(IMPR)=310.876 E(VDW )=193.243 E(ELEC)=-23905.359 | | E(HARM)=0.000 E(CDIH)=27.640 E(NCS )=0.000 E(NOE )=108.309 | | 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)=-3023.901 E(kin)=10972.163 temperature=500.131 | | Etotal =-13996.064 grad(E)=35.347 E(BOND)=3442.103 E(ANGL)=3144.601 | | E(DIHE)=2647.860 E(IMPR)=308.513 E(VDW )=234.554 E(ELEC)=-23911.470 | | E(HARM)=0.000 E(CDIH)=27.972 E(NCS )=0.000 E(NOE )=109.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.848 E(kin)=55.202 temperature=2.516 | | Etotal =56.647 grad(E)=0.224 E(BOND)=50.136 E(ANGL)=36.525 | | E(DIHE)=13.765 E(IMPR)=5.368 E(VDW )=54.596 E(ELEC)=53.108 | | E(HARM)=0.000 E(CDIH)=8.895 E(NCS )=0.000 E(NOE )=9.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2427.059 E(kin)=10977.815 temperature=500.388 | | Etotal =-13404.874 grad(E)=35.780 E(BOND)=3522.526 E(ANGL)=3167.764 | | E(DIHE)=2701.750 E(IMPR)=306.183 E(VDW )=405.309 E(ELEC)=-23653.926 | | E(HARM)=0.000 E(CDIH)=27.684 E(NCS )=0.000 E(NOE )=117.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=663.688 E(kin)=60.601 temperature=2.762 | | Etotal =661.485 grad(E)=0.611 E(BOND)=122.494 E(ANGL)=60.825 | | E(DIHE)=90.633 E(IMPR)=15.317 E(VDW )=135.703 E(ELEC)=404.239 | | E(HARM)=0.000 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=12.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 954701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3077.283 E(kin)=10951.808 temperature=499.203 | | Etotal =-14029.090 grad(E)=35.553 E(BOND)=3425.359 E(ANGL)=3223.436 | | E(DIHE)=2649.249 E(IMPR)=286.296 E(VDW )=222.413 E(ELEC)=-23976.424 | | E(HARM)=0.000 E(CDIH)=33.622 E(NCS )=0.000 E(NOE )=106.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3057.720 E(kin)=10975.621 temperature=500.288 | | Etotal =-14033.341 grad(E)=35.359 E(BOND)=3442.450 E(ANGL)=3133.574 | | E(DIHE)=2646.557 E(IMPR)=288.917 E(VDW )=270.010 E(ELEC)=-23961.137 | | E(HARM)=0.000 E(CDIH)=25.867 E(NCS )=0.000 E(NOE )=120.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.994 E(kin)=52.601 temperature=2.398 | | Etotal =58.638 grad(E)=0.236 E(BOND)=42.730 E(ANGL)=62.209 | | E(DIHE)=9.104 E(IMPR)=9.384 E(VDW )=47.843 E(ELEC)=83.931 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=7.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2448.806 E(kin)=10977.739 temperature=500.385 | | Etotal =-13426.545 grad(E)=35.765 E(BOND)=3519.765 E(ANGL)=3166.585 | | E(DIHE)=2699.847 E(IMPR)=305.588 E(VDW )=400.643 E(ELEC)=-23664.520 | | E(HARM)=0.000 E(CDIH)=27.622 E(NCS )=0.000 E(NOE )=117.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=662.248 E(kin)=60.344 temperature=2.751 | | Etotal =660.108 grad(E)=0.607 E(BOND)=121.507 E(ANGL)=61.192 | | E(DIHE)=89.640 E(IMPR)=15.475 E(VDW )=135.900 E(ELEC)=401.447 | | E(HARM)=0.000 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=12.692 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 954514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2967.411 E(kin)=10868.322 temperature=495.398 | | Etotal =-13835.733 grad(E)=35.655 E(BOND)=3466.100 E(ANGL)=3247.215 | | E(DIHE)=2631.929 E(IMPR)=291.654 E(VDW )=155.467 E(ELEC)=-23746.697 | | E(HARM)=0.000 E(CDIH)=22.448 E(NCS )=0.000 E(NOE )=96.150 | | 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)=-3051.011 E(kin)=10954.012 temperature=499.303 | | Etotal =-14005.023 grad(E)=35.359 E(BOND)=3433.758 E(ANGL)=3138.492 | | E(DIHE)=2660.165 E(IMPR)=289.212 E(VDW )=200.862 E(ELEC)=-23865.224 | | E(HARM)=0.000 E(CDIH)=24.607 E(NCS )=0.000 E(NOE )=113.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.809 E(kin)=60.211 temperature=2.745 | | Etotal =76.693 grad(E)=0.298 E(BOND)=55.985 E(ANGL)=43.093 | | E(DIHE)=19.719 E(IMPR)=8.194 E(VDW )=42.180 E(ELEC)=70.034 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=8.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2468.880 E(kin)=10976.948 temperature=500.349 | | Etotal =-13445.828 grad(E)=35.751 E(BOND)=3516.898 E(ANGL)=3165.648 | | E(DIHE)=2698.524 E(IMPR)=305.042 E(VDW )=393.984 E(ELEC)=-23671.210 | | E(HARM)=0.000 E(CDIH)=27.521 E(NCS )=0.000 E(NOE )=117.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=660.061 E(kin)=60.489 temperature=2.757 | | Etotal =657.416 grad(E)=0.604 E(BOND)=120.891 E(ANGL)=60.885 | | E(DIHE)=88.494 E(IMPR)=15.569 E(VDW )=138.559 E(ELEC)=396.546 | | E(HARM)=0.000 E(CDIH)=6.496 E(NCS )=0.000 E(NOE )=12.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 954003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2879.883 E(kin)=10884.361 temperature=496.129 | | Etotal =-13764.243 grad(E)=35.437 E(BOND)=3457.046 E(ANGL)=3187.599 | | E(DIHE)=2656.653 E(IMPR)=302.262 E(VDW )=233.712 E(ELEC)=-23762.902 | | E(HARM)=0.000 E(CDIH)=22.614 E(NCS )=0.000 E(NOE )=138.772 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2951.296 E(kin)=10958.425 temperature=499.505 | | Etotal =-13909.722 grad(E)=35.478 E(BOND)=3443.458 E(ANGL)=3160.047 | | E(DIHE)=2640.049 E(IMPR)=292.864 E(VDW )=200.016 E(ELEC)=-23793.447 | | E(HARM)=0.000 E(CDIH)=26.674 E(NCS )=0.000 E(NOE )=120.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.505 E(kin)=52.113 temperature=2.375 | | Etotal =67.815 grad(E)=0.265 E(BOND)=44.539 E(ANGL)=47.281 | | E(DIHE)=10.571 E(IMPR)=6.354 E(VDW )=59.310 E(ELEC)=56.817 | | E(HARM)=0.000 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=21.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2484.442 E(kin)=10976.351 temperature=500.322 | | Etotal =-13460.792 grad(E)=35.743 E(BOND)=3514.529 E(ANGL)=3165.468 | | E(DIHE)=2696.638 E(IMPR)=304.649 E(VDW )=387.727 E(ELEC)=-23675.153 | | E(HARM)=0.000 E(CDIH)=27.494 E(NCS )=0.000 E(NOE )=117.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=654.923 E(kin)=60.326 temperature=2.750 | | Etotal =652.013 grad(E)=0.598 E(BOND)=119.898 E(ANGL)=60.502 | | E(DIHE)=87.687 E(IMPR)=15.508 E(VDW )=140.951 E(ELEC)=390.829 | | E(HARM)=0.000 E(CDIH)=6.443 E(NCS )=0.000 E(NOE )=13.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 952368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2845.666 E(kin)=10942.738 temperature=498.790 | | Etotal =-13788.404 grad(E)=35.469 E(BOND)=3489.829 E(ANGL)=3140.302 | | E(DIHE)=2667.223 E(IMPR)=308.353 E(VDW )=227.473 E(ELEC)=-23746.447 | | E(HARM)=0.000 E(CDIH)=23.096 E(NCS )=0.000 E(NOE )=101.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2829.841 E(kin)=10966.984 temperature=499.895 | | Etotal =-13796.825 grad(E)=35.552 E(BOND)=3456.001 E(ANGL)=3206.571 | | E(DIHE)=2649.779 E(IMPR)=311.014 E(VDW )=176.510 E(ELEC)=-23724.943 | | E(HARM)=0.000 E(CDIH)=26.171 E(NCS )=0.000 E(NOE )=102.072 | | 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 50 steps ----------------------- | E(kin)+E(total)=53.457 E(kin)=65.436 temperature=2.983 | | Etotal =79.159 grad(E)=0.245 E(BOND)=53.992 E(ANGL)=46.288 | | E(DIHE)=11.212 E(IMPR)=9.748 E(VDW )=56.722 E(ELEC)=44.983 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=11.742 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2495.235 E(kin)=10976.058 temperature=500.308 | | Etotal =-13471.293 grad(E)=35.737 E(BOND)=3512.700 E(ANGL)=3166.752 | | E(DIHE)=2695.174 E(IMPR)=304.848 E(VDW )=381.126 E(ELEC)=-23676.709 | | E(HARM)=0.000 E(CDIH)=27.452 E(NCS )=0.000 E(NOE )=117.363 | | 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 1600 steps ----------------------- | E(kin)+E(total)=647.473 E(kin)=60.514 temperature=2.758 | | Etotal =644.554 grad(E)=0.591 E(BOND)=118.832 E(ANGL)=60.533 | | E(DIHE)=86.713 E(IMPR)=15.400 E(VDW )=143.866 E(ELEC)=384.853 | | E(HARM)=0.000 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=13.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 951258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2839.026 E(kin)=11048.909 temperature=503.629 | | Etotal =-13887.936 grad(E)=35.496 E(BOND)=3402.020 E(ANGL)=3238.831 | | E(DIHE)=2668.350 E(IMPR)=292.644 E(VDW )=138.995 E(ELEC)=-23775.740 | | E(HARM)=0.000 E(CDIH)=20.017 E(NCS )=0.000 E(NOE )=126.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2818.213 E(kin)=10971.581 temperature=500.104 | | Etotal =-13789.795 grad(E)=35.526 E(BOND)=3442.374 E(ANGL)=3230.765 | | E(DIHE)=2636.461 E(IMPR)=300.365 E(VDW )=200.639 E(ELEC)=-23739.455 | | E(HARM)=0.000 E(CDIH)=26.458 E(NCS )=0.000 E(NOE )=112.598 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.271 E(kin)=44.537 temperature=2.030 | | Etotal =51.069 grad(E)=0.212 E(BOND)=50.547 E(ANGL)=44.201 | | E(DIHE)=14.236 E(IMPR)=8.943 E(VDW )=60.585 E(ELEC)=55.746 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=7.529 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2505.022 E(kin)=10975.922 temperature=500.302 | | Etotal =-13480.945 grad(E)=35.730 E(BOND)=3510.569 E(ANGL)=3168.692 | | E(DIHE)=2693.394 E(IMPR)=304.712 E(VDW )=375.657 E(ELEC)=-23678.610 | | E(HARM)=0.000 E(CDIH)=27.422 E(NCS )=0.000 E(NOE )=117.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=640.001 E(kin)=60.098 temperature=2.739 | | Etotal =637.119 grad(E)=0.584 E(BOND)=117.966 E(ANGL)=61.096 | | E(DIHE)=86.016 E(IMPR)=15.264 E(VDW )=145.392 E(ELEC)=379.254 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=13.141 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 949358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3024.600 E(kin)=11036.712 temperature=503.073 | | Etotal =-14061.313 grad(E)=35.128 E(BOND)=3341.208 E(ANGL)=3147.029 | | E(DIHE)=2654.214 E(IMPR)=303.719 E(VDW )=115.261 E(ELEC)=-23759.647 | | E(HARM)=0.000 E(CDIH)=36.212 E(NCS )=0.000 E(NOE )=100.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2950.043 E(kin)=10990.981 temperature=500.989 | | Etotal =-13941.024 grad(E)=35.507 E(BOND)=3445.788 E(ANGL)=3165.853 | | E(DIHE)=2650.185 E(IMPR)=298.908 E(VDW )=170.495 E(ELEC)=-23812.540 | | E(HARM)=0.000 E(CDIH)=26.689 E(NCS )=0.000 E(NOE )=113.598 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.311 E(kin)=56.782 temperature=2.588 | | Etotal =62.785 grad(E)=0.229 E(BOND)=50.557 E(ANGL)=43.456 | | E(DIHE)=12.555 E(IMPR)=4.904 E(VDW )=27.764 E(ELEC)=42.051 | | E(HARM)=0.000 E(CDIH)=6.391 E(NCS )=0.000 E(NOE )=12.674 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2518.111 E(kin)=10976.365 temperature=500.322 | | Etotal =-13494.477 grad(E)=35.724 E(BOND)=3508.664 E(ANGL)=3168.608 | | E(DIHE)=2692.124 E(IMPR)=304.541 E(VDW )=369.623 E(ELEC)=-23682.550 | | E(HARM)=0.000 E(CDIH)=27.401 E(NCS )=0.000 E(NOE )=117.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=635.023 E(kin)=60.057 temperature=2.737 | | Etotal =632.566 grad(E)=0.578 E(BOND)=117.054 E(ANGL)=60.653 | | E(DIHE)=85.082 E(IMPR)=15.094 E(VDW )=147.449 E(ELEC)=374.389 | | E(HARM)=0.000 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=13.142 | | 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 946917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2875.209 E(kin)=10966.470 temperature=499.871 | | Etotal =-13841.679 grad(E)=35.631 E(BOND)=3454.431 E(ANGL)=3129.110 | | E(DIHE)=2639.118 E(IMPR)=295.755 E(VDW )=89.029 E(ELEC)=-23606.556 | | E(HARM)=0.000 E(CDIH)=31.881 E(NCS )=0.000 E(NOE )=125.552 | | 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)=-2911.754 E(kin)=10950.755 temperature=499.155 | | Etotal =-13862.509 grad(E)=35.492 E(BOND)=3440.370 E(ANGL)=3157.305 | | E(DIHE)=2647.014 E(IMPR)=301.952 E(VDW )=175.144 E(ELEC)=-23723.566 | | E(HARM)=0.000 E(CDIH)=26.440 E(NCS )=0.000 E(NOE )=112.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.834 E(kin)=50.329 temperature=2.294 | | Etotal =49.558 grad(E)=0.191 E(BOND)=46.832 E(ANGL)=40.343 | | E(DIHE)=11.870 E(IMPR)=6.659 E(VDW )=50.559 E(ELEC)=53.373 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=6.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2529.358 E(kin)=10975.634 temperature=500.289 | | Etotal =-13504.992 grad(E)=35.717 E(BOND)=3506.713 E(ANGL)=3168.285 | | E(DIHE)=2690.835 E(IMPR)=304.467 E(VDW )=364.066 E(ELEC)=-23683.721 | | E(HARM)=0.000 E(CDIH)=27.373 E(NCS )=0.000 E(NOE )=116.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=629.357 E(kin)=59.953 temperature=2.733 | | Etotal =626.528 grad(E)=0.572 E(BOND)=116.199 E(ANGL)=60.197 | | E(DIHE)=84.218 E(IMPR)=14.925 E(VDW )=149.140 E(ELEC)=369.175 | | E(HARM)=0.000 E(CDIH)=6.369 E(NCS )=0.000 E(NOE )=13.020 | | 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 946560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3021.094 E(kin)=10999.394 temperature=501.372 | | Etotal =-14020.488 grad(E)=35.223 E(BOND)=3386.719 E(ANGL)=3137.992 | | E(DIHE)=2605.719 E(IMPR)=294.832 E(VDW )=214.960 E(ELEC)=-23792.914 | | E(HARM)=0.000 E(CDIH)=28.784 E(NCS )=0.000 E(NOE )=103.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2937.847 E(kin)=10986.872 temperature=500.801 | | Etotal =-13924.719 grad(E)=35.436 E(BOND)=3421.542 E(ANGL)=3164.405 | | E(DIHE)=2624.957 E(IMPR)=297.010 E(VDW )=166.968 E(ELEC)=-23735.678 | | E(HARM)=0.000 E(CDIH)=26.861 E(NCS )=0.000 E(NOE )=109.215 | | 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)=33.783 E(kin)=45.183 temperature=2.060 | | Etotal =59.456 grad(E)=0.245 E(BOND)=53.850 E(ANGL)=49.806 | | E(DIHE)=13.669 E(IMPR)=5.808 E(VDW )=38.242 E(ELEC)=83.125 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=5.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2540.705 E(kin)=10975.946 temperature=500.303 | | Etotal =-13516.651 grad(E)=35.709 E(BOND)=3504.347 E(ANGL)=3168.178 | | E(DIHE)=2689.005 E(IMPR)=304.260 E(VDW )=358.591 E(ELEC)=-23685.165 | | E(HARM)=0.000 E(CDIH)=27.359 E(NCS )=0.000 E(NOE )=116.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=624.200 E(kin)=59.620 temperature=2.718 | | Etotal =621.683 grad(E)=0.567 E(BOND)=115.774 E(ANGL)=59.936 | | E(DIHE)=83.774 E(IMPR)=14.799 E(VDW )=150.714 E(ELEC)=364.376 | | E(HARM)=0.000 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=12.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 944968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2834.177 E(kin)=11031.608 temperature=502.840 | | Etotal =-13865.785 grad(E)=35.317 E(BOND)=3346.339 E(ANGL)=3133.377 | | E(DIHE)=2598.408 E(IMPR)=307.115 E(VDW )=168.969 E(ELEC)=-23551.982 | | E(HARM)=0.000 E(CDIH)=18.887 E(NCS )=0.000 E(NOE )=113.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2929.653 E(kin)=10947.265 temperature=498.996 | | Etotal =-13876.919 grad(E)=35.443 E(BOND)=3417.814 E(ANGL)=3195.068 | | E(DIHE)=2595.581 E(IMPR)=295.463 E(VDW )=149.210 E(ELEC)=-23662.826 | | E(HARM)=0.000 E(CDIH)=26.326 E(NCS )=0.000 E(NOE )=106.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.691 E(kin)=54.973 temperature=2.506 | | Etotal =71.585 grad(E)=0.204 E(BOND)=55.005 E(ANGL)=40.951 | | E(DIHE)=11.167 E(IMPR)=4.509 E(VDW )=58.159 E(ELEC)=52.481 | | E(HARM)=0.000 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=4.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2551.217 E(kin)=10975.171 temperature=500.268 | | Etotal =-13526.388 grad(E)=35.702 E(BOND)=3502.008 E(ANGL)=3168.904 | | E(DIHE)=2686.480 E(IMPR)=304.022 E(VDW )=352.932 E(ELEC)=-23684.561 | | E(HARM)=0.000 E(CDIH)=27.331 E(NCS )=0.000 E(NOE )=116.495 | | 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 1850 steps ----------------------- | E(kin)+E(total)=618.990 E(kin)=59.681 temperature=2.720 | | Etotal =616.113 grad(E)=0.562 E(BOND)=115.413 E(ANGL)=59.662 | | E(DIHE)=84.031 E(IMPR)=14.686 E(VDW )=152.791 E(ELEC)=359.540 | | E(HARM)=0.000 E(CDIH)=6.357 E(NCS )=0.000 E(NOE )=12.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 943402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2846.514 E(kin)=10968.308 temperature=499.955 | | Etotal =-13814.822 grad(E)=35.619 E(BOND)=3415.985 E(ANGL)=3231.895 | | E(DIHE)=2614.115 E(IMPR)=294.066 E(VDW )=210.635 E(ELEC)=-23719.649 | | E(HARM)=0.000 E(CDIH)=31.299 E(NCS )=0.000 E(NOE )=106.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2829.001 E(kin)=10970.128 temperature=500.038 | | Etotal =-13799.129 grad(E)=35.493 E(BOND)=3433.557 E(ANGL)=3183.776 | | E(DIHE)=2610.573 E(IMPR)=301.080 E(VDW )=220.475 E(ELEC)=-23684.850 | | E(HARM)=0.000 E(CDIH)=30.259 E(NCS )=0.000 E(NOE )=106.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.426 E(kin)=46.520 temperature=2.120 | | Etotal =49.745 grad(E)=0.236 E(BOND)=44.417 E(ANGL)=34.949 | | E(DIHE)=9.212 E(IMPR)=12.732 E(VDW )=48.845 E(ELEC)=45.845 | | E(HARM)=0.000 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=8.068 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2558.527 E(kin)=10975.038 temperature=500.262 | | Etotal =-13533.565 grad(E)=35.697 E(BOND)=3500.207 E(ANGL)=3169.296 | | E(DIHE)=2684.482 E(IMPR)=303.945 E(VDW )=349.447 E(ELEC)=-23684.569 | | E(HARM)=0.000 E(CDIH)=27.408 E(NCS )=0.000 E(NOE )=116.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=612.415 E(kin)=59.378 temperature=2.707 | | Etotal =609.571 grad(E)=0.557 E(BOND)=114.636 E(ANGL)=59.192 | | E(DIHE)=83.817 E(IMPR)=14.645 E(VDW )=152.457 E(ELEC)=354.855 | | E(HARM)=0.000 E(CDIH)=6.364 E(NCS )=0.000 E(NOE )=12.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 941478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2907.606 E(kin)=11000.892 temperature=501.440 | | Etotal =-13908.497 grad(E)=35.506 E(BOND)=3330.806 E(ANGL)=3150.594 | | E(DIHE)=2642.330 E(IMPR)=298.721 E(VDW )=222.526 E(ELEC)=-23687.753 | | E(HARM)=0.000 E(CDIH)=35.611 E(NCS )=0.000 E(NOE )=98.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2880.061 E(kin)=10978.274 temperature=500.409 | | Etotal =-13858.335 grad(E)=35.505 E(BOND)=3425.848 E(ANGL)=3164.377 | | E(DIHE)=2616.738 E(IMPR)=291.013 E(VDW )=212.023 E(ELEC)=-23703.115 | | E(HARM)=0.000 E(CDIH)=30.432 E(NCS )=0.000 E(NOE )=104.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.385 E(kin)=47.163 temperature=2.150 | | Etotal =50.190 grad(E)=0.159 E(BOND)=53.063 E(ANGL)=56.426 | | E(DIHE)=19.265 E(IMPR)=8.148 E(VDW )=40.328 E(ELEC)=59.417 | | E(HARM)=0.000 E(CDIH)=6.240 E(NCS )=0.000 E(NOE )=5.772 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2566.772 E(kin)=10975.121 temperature=500.266 | | Etotal =-13541.893 grad(E)=35.692 E(BOND)=3498.300 E(ANGL)=3169.170 | | E(DIHE)=2682.745 E(IMPR)=303.613 E(VDW )=345.923 E(ELEC)=-23685.044 | | E(HARM)=0.000 E(CDIH)=27.486 E(NCS )=0.000 E(NOE )=115.914 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=606.659 E(kin)=59.098 temperature=2.694 | | Etotal =603.945 grad(E)=0.551 E(BOND)=114.083 E(ANGL)=59.128 | | E(DIHE)=83.483 E(IMPR)=14.658 E(VDW )=152.186 E(ELEC)=350.418 | | E(HARM)=0.000 E(CDIH)=6.379 E(NCS )=0.000 E(NOE )=12.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 939919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2768.323 E(kin)=10953.749 temperature=499.291 | | Etotal =-13722.072 grad(E)=35.601 E(BOND)=3408.845 E(ANGL)=3195.485 | | E(DIHE)=2625.895 E(IMPR)=312.814 E(VDW )=202.992 E(ELEC)=-23616.926 | | E(HARM)=0.000 E(CDIH)=19.514 E(NCS )=0.000 E(NOE )=129.309 | | 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)=-2857.886 E(kin)=10950.118 temperature=499.126 | | Etotal =-13808.004 grad(E)=35.518 E(BOND)=3445.118 E(ANGL)=3137.229 | | E(DIHE)=2624.763 E(IMPR)=303.184 E(VDW )=237.901 E(ELEC)=-23702.527 | | E(HARM)=0.000 E(CDIH)=26.668 E(NCS )=0.000 E(NOE )=119.660 | | 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)=38.091 E(kin)=53.644 temperature=2.445 | | Etotal =67.279 grad(E)=0.203 E(BOND)=59.496 E(ANGL)=49.340 | | E(DIHE)=12.466 E(IMPR)=4.793 E(VDW )=32.378 E(ELEC)=54.918 | | E(HARM)=0.000 E(CDIH)=8.660 E(NCS )=0.000 E(NOE )=10.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2574.050 E(kin)=10974.496 temperature=500.237 | | Etotal =-13548.546 grad(E)=35.687 E(BOND)=3496.970 E(ANGL)=3168.371 | | E(DIHE)=2681.296 E(IMPR)=303.603 E(VDW )=343.222 E(ELEC)=-23685.481 | | E(HARM)=0.000 E(CDIH)=27.465 E(NCS )=0.000 E(NOE )=116.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=600.779 E(kin)=59.097 temperature=2.694 | | Etotal =597.888 grad(E)=0.546 E(BOND)=113.344 E(ANGL)=59.114 | | E(DIHE)=82.951 E(IMPR)=14.494 E(VDW )=151.302 E(ELEC)=346.129 | | E(HARM)=0.000 E(CDIH)=6.447 E(NCS )=0.000 E(NOE )=12.868 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7360 SELRPN: 0 atoms have been selected out of 7360 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 7360 SELRPN: 1477 atoms have been selected out of 7360 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 7360 SELRPN: 1477 atoms have been selected out of 7360 SELRPN: 1477 atoms have been selected out of 7360 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 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 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 170 atoms have been selected out of 7360 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 velocity [A/ps] : 0.02378 -0.05268 -0.00175 ang. mom. [amu A/ps] : 231120.30050 137608.32870 -18555.59429 kin. ener. [Kcal/mol] : 1.47040 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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 20884 exclusions, 7575 interactions(1-4) and 13309 GB exclusions NBONDS: found 939164 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)=-830.277 E(kin)=11004.431 temperature=501.602 | | Etotal =-11834.708 grad(E)=35.049 E(BOND)=3336.851 E(ANGL)=3279.120 | | E(DIHE)=4376.492 E(IMPR)=437.940 E(VDW )=202.992 E(ELEC)=-23616.926 | | E(HARM)=0.000 E(CDIH)=19.514 E(NCS )=0.000 E(NOE )=129.309 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 939046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1188.268 E(kin)=11016.019 temperature=502.130 | | Etotal =-12204.287 grad(E)=35.701 E(BOND)=3473.508 E(ANGL)=3213.178 | | E(DIHE)=4195.625 E(IMPR)=357.044 E(VDW )=264.091 E(ELEC)=-23859.522 | | E(HARM)=0.000 E(CDIH)=31.709 E(NCS )=0.000 E(NOE )=120.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1005.611 E(kin)=11016.506 temperature=502.152 | | Etotal =-12022.118 grad(E)=35.812 E(BOND)=3527.450 E(ANGL)=3237.102 | | E(DIHE)=4232.596 E(IMPR)=370.768 E(VDW )=227.963 E(ELEC)=-23766.966 | | E(HARM)=0.000 E(CDIH)=29.116 E(NCS )=0.000 E(NOE )=119.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.037 E(kin)=76.615 temperature=3.492 | | Etotal =154.103 grad(E)=0.394 E(BOND)=59.925 E(ANGL)=60.396 | | E(DIHE)=57.301 E(IMPR)=23.075 E(VDW )=19.879 E(ELEC)=67.216 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=12.004 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 940108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1079.786 E(kin)=10945.171 temperature=498.900 | | Etotal =-12024.956 grad(E)=36.063 E(BOND)=3465.148 E(ANGL)=3283.286 | | E(DIHE)=4167.728 E(IMPR)=341.828 E(VDW )=265.757 E(ELEC)=-23718.433 | | E(HARM)=0.000 E(CDIH)=41.136 E(NCS )=0.000 E(NOE )=128.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1194.013 E(kin)=10955.917 temperature=499.390 | | Etotal =-12149.930 grad(E)=35.675 E(BOND)=3502.017 E(ANGL)=3238.847 | | E(DIHE)=4160.873 E(IMPR)=349.408 E(VDW )=172.216 E(ELEC)=-23723.658 | | E(HARM)=0.000 E(CDIH)=27.578 E(NCS )=0.000 E(NOE )=122.789 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.859 E(kin)=83.913 temperature=3.825 | | Etotal =106.527 grad(E)=0.523 E(BOND)=47.508 E(ANGL)=63.604 | | E(DIHE)=11.996 E(IMPR)=6.318 E(VDW )=69.104 E(ELEC)=99.870 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=8.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1099.812 E(kin)=10986.212 temperature=500.771 | | Etotal =-12086.024 grad(E)=35.744 E(BOND)=3514.733 E(ANGL)=3237.975 | | E(DIHE)=4196.734 E(IMPR)=360.088 E(VDW )=200.090 E(ELEC)=-23745.312 | | E(HARM)=0.000 E(CDIH)=28.347 E(NCS )=0.000 E(NOE )=121.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.638 E(kin)=85.868 temperature=3.914 | | Etotal =147.078 grad(E)=0.468 E(BOND)=55.550 E(ANGL)=62.027 | | E(DIHE)=54.770 E(IMPR)=20.006 E(VDW )=57.984 E(ELEC)=87.835 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=10.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 941361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1217.753 E(kin)=10929.902 temperature=498.204 | | Etotal =-12147.655 grad(E)=36.321 E(BOND)=3525.584 E(ANGL)=3190.658 | | E(DIHE)=4133.423 E(IMPR)=354.074 E(VDW )=333.093 E(ELEC)=-23844.220 | | E(HARM)=0.000 E(CDIH)=36.755 E(NCS )=0.000 E(NOE )=122.979 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1184.644 E(kin)=10987.808 temperature=500.844 | | Etotal =-12172.452 grad(E)=35.718 E(BOND)=3515.593 E(ANGL)=3214.962 | | E(DIHE)=4164.313 E(IMPR)=340.486 E(VDW )=239.956 E(ELEC)=-23797.062 | | E(HARM)=0.000 E(CDIH)=28.200 E(NCS )=0.000 E(NOE )=121.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.864 E(kin)=54.628 temperature=2.490 | | Etotal =57.831 grad(E)=0.333 E(BOND)=43.813 E(ANGL)=50.852 | | E(DIHE)=16.407 E(IMPR)=11.092 E(VDW )=40.086 E(ELEC)=43.650 | | E(HARM)=0.000 E(CDIH)=5.889 E(NCS )=0.000 E(NOE )=6.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1128.090 E(kin)=10986.744 temperature=500.795 | | Etotal =-12114.833 grad(E)=35.735 E(BOND)=3515.020 E(ANGL)=3230.304 | | E(DIHE)=4185.927 E(IMPR)=353.554 E(VDW )=213.379 E(ELEC)=-23762.562 | | E(HARM)=0.000 E(CDIH)=28.298 E(NCS )=0.000 E(NOE )=121.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.585 E(kin)=76.882 temperature=3.504 | | Etotal =131.134 grad(E)=0.428 E(BOND)=51.934 E(ANGL)=59.536 | | E(DIHE)=48.199 E(IMPR)=19.830 E(VDW )=55.949 E(ELEC)=79.834 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=9.385 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 942988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1218.405 E(kin)=10872.447 temperature=495.586 | | Etotal =-12090.852 grad(E)=35.978 E(BOND)=3505.354 E(ANGL)=3306.831 | | E(DIHE)=4110.123 E(IMPR)=343.322 E(VDW )=217.514 E(ELEC)=-23720.211 | | E(HARM)=0.000 E(CDIH)=27.538 E(NCS )=0.000 E(NOE )=118.678 | | 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)=-1233.749 E(kin)=10967.314 temperature=499.910 | | Etotal =-12201.063 grad(E)=35.759 E(BOND)=3517.786 E(ANGL)=3232.889 | | E(DIHE)=4129.807 E(IMPR)=342.487 E(VDW )=216.366 E(ELEC)=-23784.129 | | E(HARM)=0.000 E(CDIH)=27.468 E(NCS )=0.000 E(NOE )=116.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.521 E(kin)=72.750 temperature=3.316 | | Etotal =82.475 grad(E)=0.460 E(BOND)=61.281 E(ANGL)=56.074 | | E(DIHE)=16.599 E(IMPR)=7.577 E(VDW )=65.948 E(ELEC)=78.170 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=13.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1154.504 E(kin)=10981.886 temperature=500.574 | | Etotal =-12136.391 grad(E)=35.741 E(BOND)=3515.712 E(ANGL)=3230.950 | | E(DIHE)=4171.897 E(IMPR)=350.787 E(VDW )=214.125 E(ELEC)=-23767.954 | | E(HARM)=0.000 E(CDIH)=28.090 E(NCS )=0.000 E(NOE )=120.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.540 E(kin)=76.335 temperature=3.480 | | Etotal =126.458 grad(E)=0.436 E(BOND)=54.435 E(ANGL)=58.700 | | E(DIHE)=49.008 E(IMPR)=18.227 E(VDW )=58.623 E(ELEC)=79.969 | | E(HARM)=0.000 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=10.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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 7360 SELRPN: 1477 atoms have been selected out of 7360 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 7360 SELRPN: 1477 atoms have been selected out of 7360 SELRPN: 1477 atoms have been selected out of 7360 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 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 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 170 atoms have been selected out of 7360 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 velocity [A/ps] : -0.04096 0.05236 0.04733 ang. mom. [amu A/ps] : 151680.13971-324330.39722-250879.33058 kin. ener. [Kcal/mol] : 2.92852 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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)=-1539.374 E(kin)=10397.386 temperature=473.931 | | Etotal =-11936.760 grad(E)=35.416 E(BOND)=3432.216 E(ANGL)=3396.733 | | E(DIHE)=4110.123 E(IMPR)=480.651 E(VDW )=217.514 E(ELEC)=-23720.211 | | E(HARM)=0.000 E(CDIH)=27.538 E(NCS )=0.000 E(NOE )=118.678 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 945709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2002.779 E(kin)=10305.976 temperature=469.765 | | Etotal =-12308.755 grad(E)=35.441 E(BOND)=3389.202 E(ANGL)=3175.608 | | E(DIHE)=4143.929 E(IMPR)=425.509 E(VDW )=215.423 E(ELEC)=-23792.717 | | E(HARM)=0.000 E(CDIH)=26.554 E(NCS )=0.000 E(NOE )=107.738 | | 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)=-1879.883 E(kin)=10476.398 temperature=477.533 | | Etotal =-12356.281 grad(E)=35.174 E(BOND)=3440.336 E(ANGL)=3165.095 | | E(DIHE)=4141.103 E(IMPR)=423.485 E(VDW )=197.812 E(ELEC)=-23857.418 | | E(HARM)=0.000 E(CDIH)=27.577 E(NCS )=0.000 E(NOE )=105.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.832 E(kin)=78.689 temperature=3.587 | | Etotal =146.148 grad(E)=0.280 E(BOND)=66.479 E(ANGL)=62.855 | | E(DIHE)=24.192 E(IMPR)=24.203 E(VDW )=23.515 E(ELEC)=62.198 | | E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=10.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2322.315 E(kin)=10399.333 temperature=474.020 | | Etotal =-12721.647 grad(E)=34.925 E(BOND)=3338.351 E(ANGL)=3127.631 | | E(DIHE)=4116.715 E(IMPR)=398.134 E(VDW )=314.870 E(ELEC)=-24165.494 | | E(HARM)=0.000 E(CDIH)=28.064 E(NCS )=0.000 E(NOE )=120.081 | | 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)=-2150.462 E(kin)=10462.127 temperature=476.882 | | Etotal =-12612.589 grad(E)=34.927 E(BOND)=3402.245 E(ANGL)=3083.557 | | E(DIHE)=4138.432 E(IMPR)=397.920 E(VDW )=249.761 E(ELEC)=-24030.813 | | E(HARM)=0.000 E(CDIH)=26.017 E(NCS )=0.000 E(NOE )=120.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.938 E(kin)=54.928 temperature=2.504 | | Etotal =124.370 grad(E)=0.288 E(BOND)=47.763 E(ANGL)=54.999 | | E(DIHE)=10.137 E(IMPR)=13.624 E(VDW )=45.275 E(ELEC)=120.206 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=9.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2015.172 E(kin)=10469.263 temperature=477.208 | | Etotal =-12484.435 grad(E)=35.051 E(BOND)=3421.291 E(ANGL)=3124.326 | | E(DIHE)=4139.768 E(IMPR)=410.703 E(VDW )=223.787 E(ELEC)=-23944.115 | | E(HARM)=0.000 E(CDIH)=26.797 E(NCS )=0.000 E(NOE )=113.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=199.910 E(kin)=68.231 temperature=3.110 | | Etotal =186.647 grad(E)=0.310 E(BOND)=60.935 E(ANGL)=71.763 | | E(DIHE)=18.595 E(IMPR)=23.433 E(VDW )=44.453 E(ELEC)=129.134 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=12.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 948944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2565.244 E(kin)=10428.014 temperature=475.327 | | Etotal =-12993.257 grad(E)=34.704 E(BOND)=3262.335 E(ANGL)=3059.772 | | E(DIHE)=4113.351 E(IMPR)=400.230 E(VDW )=323.169 E(ELEC)=-24318.961 | | E(HARM)=0.000 E(CDIH)=35.177 E(NCS )=0.000 E(NOE )=131.671 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2448.166 E(kin)=10451.818 temperature=476.412 | | Etotal =-12899.984 grad(E)=34.687 E(BOND)=3367.418 E(ANGL)=3084.091 | | E(DIHE)=4137.509 E(IMPR)=397.470 E(VDW )=332.885 E(ELEC)=-24365.587 | | E(HARM)=0.000 E(CDIH)=26.786 E(NCS )=0.000 E(NOE )=119.443 | | 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)=77.916 E(kin)=47.956 temperature=2.186 | | Etotal =88.210 grad(E)=0.187 E(BOND)=62.692 E(ANGL)=36.789 | | E(DIHE)=12.728 E(IMPR)=11.076 E(VDW )=26.550 E(ELEC)=87.126 | | E(HARM)=0.000 E(CDIH)=6.649 E(NCS )=0.000 E(NOE )=10.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2159.504 E(kin)=10463.448 temperature=476.943 | | Etotal =-12622.951 grad(E)=34.929 E(BOND)=3403.333 E(ANGL)=3110.915 | | E(DIHE)=4139.015 E(IMPR)=406.292 E(VDW )=260.153 E(ELEC)=-24084.606 | | E(HARM)=0.000 E(CDIH)=26.793 E(NCS )=0.000 E(NOE )=115.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=265.197 E(kin)=62.752 temperature=2.860 | | Etotal =253.361 grad(E)=0.324 E(BOND)=66.561 E(ANGL)=65.147 | | E(DIHE)=16.901 E(IMPR)=21.116 E(VDW )=64.787 E(ELEC)=230.483 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=12.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 951172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2563.191 E(kin)=10456.463 temperature=476.624 | | Etotal =-13019.654 grad(E)=34.351 E(BOND)=3272.755 E(ANGL)=3060.736 | | E(DIHE)=4155.612 E(IMPR)=408.681 E(VDW )=270.861 E(ELEC)=-24336.377 | | E(HARM)=0.000 E(CDIH)=27.373 E(NCS )=0.000 E(NOE )=120.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2544.861 E(kin)=10420.023 temperature=474.963 | | Etotal =-12964.885 grad(E)=34.535 E(BOND)=3341.945 E(ANGL)=3069.923 | | E(DIHE)=4154.146 E(IMPR)=407.950 E(VDW )=283.190 E(ELEC)=-24363.859 | | E(HARM)=0.000 E(CDIH)=29.257 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)=34.071 E(kin)=56.555 temperature=2.578 | | Etotal =63.293 grad(E)=0.253 E(BOND)=62.408 E(ANGL)=47.789 | | E(DIHE)=26.893 E(IMPR)=10.960 E(VDW )=54.100 E(ELEC)=47.820 | | E(HARM)=0.000 E(CDIH)=6.460 E(NCS )=0.000 E(NOE )=7.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2255.843 E(kin)=10452.592 temperature=476.448 | | Etotal =-12708.435 grad(E)=34.831 E(BOND)=3387.986 E(ANGL)=3100.667 | | E(DIHE)=4142.798 E(IMPR)=406.706 E(VDW )=265.912 E(ELEC)=-24154.419 | | E(HARM)=0.000 E(CDIH)=27.409 E(NCS )=0.000 E(NOE )=114.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=284.396 E(kin)=64.082 temperature=2.921 | | Etotal =266.585 grad(E)=0.352 E(BOND)=70.733 E(ANGL)=63.790 | | E(DIHE)=20.928 E(IMPR)=19.104 E(VDW )=63.081 E(ELEC)=234.596 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=11.480 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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 7360 SELRPN: 1477 atoms have been selected out of 7360 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 7360 SELRPN: 1477 atoms have been selected out of 7360 SELRPN: 1477 atoms have been selected out of 7360 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 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 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 170 atoms have been selected out of 7360 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 velocity [A/ps] : -0.05044 0.00467 -0.02632 ang. mom. [amu A/ps] : -89195.65040-150402.97289-103916.08971 kin. ener. [Kcal/mol] : 1.43299 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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)=-2952.706 E(kin)=9888.007 temperature=450.713 | | Etotal =-12840.713 grad(E)=33.873 E(BOND)=3201.461 E(ANGL)=3147.499 | | E(DIHE)=4155.612 E(IMPR)=572.153 E(VDW )=270.861 E(ELEC)=-24336.377 | | E(HARM)=0.000 E(CDIH)=27.373 E(NCS )=0.000 E(NOE )=120.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 953235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3437.945 E(kin)=9959.530 temperature=453.973 | | Etotal =-13397.475 grad(E)=33.882 E(BOND)=3198.887 E(ANGL)=2871.881 | | E(DIHE)=4124.457 E(IMPR)=444.040 E(VDW )=342.065 E(ELEC)=-24540.575 | | E(HARM)=0.000 E(CDIH)=16.866 E(NCS )=0.000 E(NOE )=144.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3165.120 E(kin)=9935.067 temperature=452.858 | | Etotal =-13100.187 grad(E)=34.188 E(BOND)=3292.309 E(ANGL)=2997.942 | | E(DIHE)=4152.174 E(IMPR)=474.841 E(VDW )=279.910 E(ELEC)=-24439.823 | | E(HARM)=0.000 E(CDIH)=24.834 E(NCS )=0.000 E(NOE )=117.626 | | 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)=145.803 E(kin)=49.531 temperature=2.258 | | Etotal =162.871 grad(E)=0.296 E(BOND)=74.287 E(ANGL)=71.785 | | E(DIHE)=28.652 E(IMPR)=33.313 E(VDW )=24.801 E(ELEC)=78.258 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=7.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 952697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3414.818 E(kin)=9923.701 temperature=452.340 | | Etotal =-13338.519 grad(E)=33.920 E(BOND)=3198.475 E(ANGL)=2982.942 | | E(DIHE)=4122.413 E(IMPR)=427.370 E(VDW )=400.701 E(ELEC)=-24624.001 | | E(HARM)=0.000 E(CDIH)=15.524 E(NCS )=0.000 E(NOE )=138.056 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3484.914 E(kin)=9868.059 temperature=449.804 | | Etotal =-13352.973 grad(E)=33.996 E(BOND)=3274.049 E(ANGL)=2946.536 | | E(DIHE)=4132.461 E(IMPR)=434.939 E(VDW )=361.308 E(ELEC)=-24649.619 | | E(HARM)=0.000 E(CDIH)=22.081 E(NCS )=0.000 E(NOE )=125.271 | | 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)=28.031 E(kin)=43.879 temperature=2.000 | | Etotal =52.332 grad(E)=0.133 E(BOND)=63.270 E(ANGL)=56.797 | | E(DIHE)=6.610 E(IMPR)=14.515 E(VDW )=34.152 E(ELEC)=48.911 | | E(HARM)=0.000 E(CDIH)=6.012 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3325.017 E(kin)=9901.563 temperature=451.331 | | Etotal =-13226.580 grad(E)=34.092 E(BOND)=3283.179 E(ANGL)=2972.239 | | E(DIHE)=4142.318 E(IMPR)=454.890 E(VDW )=320.609 E(ELEC)=-24544.721 | | E(HARM)=0.000 E(CDIH)=23.457 E(NCS )=0.000 E(NOE )=121.449 | | 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 100 steps ----------------------- | E(kin)+E(total)=191.283 E(kin)=57.549 temperature=2.623 | | Etotal =174.951 grad(E)=0.249 E(BOND)=69.600 E(ANGL)=69.643 | | E(DIHE)=23.010 E(IMPR)=32.531 E(VDW )=50.469 E(ELEC)=123.539 | | E(HARM)=0.000 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=12.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 953223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3624.567 E(kin)=9943.969 temperature=453.264 | | Etotal =-13568.535 grad(E)=33.617 E(BOND)=3193.009 E(ANGL)=2952.084 | | E(DIHE)=4125.838 E(IMPR)=434.711 E(VDW )=359.605 E(ELEC)=-24760.478 | | E(HARM)=0.000 E(CDIH)=21.274 E(NCS )=0.000 E(NOE )=105.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3526.281 E(kin)=9898.765 temperature=451.203 | | Etotal =-13425.046 grad(E)=33.963 E(BOND)=3265.868 E(ANGL)=2922.282 | | E(DIHE)=4114.561 E(IMPR)=444.503 E(VDW )=405.508 E(ELEC)=-24724.983 | | E(HARM)=0.000 E(CDIH)=22.943 E(NCS )=0.000 E(NOE )=124.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.601 E(kin)=28.109 temperature=1.281 | | Etotal =59.177 grad(E)=0.144 E(BOND)=60.605 E(ANGL)=36.469 | | E(DIHE)=13.202 E(IMPR)=18.049 E(VDW )=15.437 E(ELEC)=50.977 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=12.463 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3392.105 E(kin)=9900.630 temperature=451.288 | | Etotal =-13292.735 grad(E)=34.049 E(BOND)=3277.408 E(ANGL)=2955.586 | | E(DIHE)=4133.065 E(IMPR)=451.428 E(VDW )=348.909 E(ELEC)=-24604.808 | | E(HARM)=0.000 E(CDIH)=23.286 E(NCS )=0.000 E(NOE )=122.390 | | 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 150 steps ----------------------- | E(kin)+E(total)=185.440 E(kin)=49.730 temperature=2.267 | | Etotal =174.143 grad(E)=0.228 E(BOND)=67.234 E(ANGL)=65.049 | | E(DIHE)=24.130 E(IMPR)=28.949 E(VDW )=58.131 E(ELEC)=135.136 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=12.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 953715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3661.961 E(kin)=9820.080 temperature=447.617 | | Etotal =-13482.041 grad(E)=34.168 E(BOND)=3351.166 E(ANGL)=2943.290 | | E(DIHE)=4087.615 E(IMPR)=441.018 E(VDW )=274.007 E(ELEC)=-24719.901 | | E(HARM)=0.000 E(CDIH)=28.549 E(NCS )=0.000 E(NOE )=112.215 | | 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)=-3676.188 E(kin)=9875.422 temperature=450.139 | | Etotal =-13551.610 grad(E)=33.804 E(BOND)=3249.411 E(ANGL)=2914.064 | | E(DIHE)=4107.940 E(IMPR)=439.931 E(VDW )=358.215 E(ELEC)=-24760.359 | | E(HARM)=0.000 E(CDIH)=23.331 E(NCS )=0.000 E(NOE )=115.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.340 E(kin)=43.491 temperature=1.982 | | Etotal =48.124 grad(E)=0.211 E(BOND)=65.600 E(ANGL)=37.228 | | E(DIHE)=9.280 E(IMPR)=15.292 E(VDW )=27.165 E(ELEC)=57.203 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=8.891 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3463.126 E(kin)=9894.328 temperature=451.001 | | Etotal =-13357.454 grad(E)=33.988 E(BOND)=3270.409 E(ANGL)=2945.206 | | E(DIHE)=4126.784 E(IMPR)=448.554 E(VDW )=351.235 E(ELEC)=-24643.696 | | E(HARM)=0.000 E(CDIH)=23.297 E(NCS )=0.000 E(NOE )=120.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=202.722 E(kin)=49.465 temperature=2.255 | | Etotal =189.443 grad(E)=0.248 E(BOND)=67.920 E(ANGL)=61.994 | | E(DIHE)=24.013 E(IMPR)=26.679 E(VDW )=52.299 E(ELEC)=138.026 | | E(HARM)=0.000 E(CDIH)=5.562 E(NCS )=0.000 E(NOE )=12.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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 7360 SELRPN: 1477 atoms have been selected out of 7360 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 7360 SELRPN: 1477 atoms have been selected out of 7360 SELRPN: 1477 atoms have been selected out of 7360 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 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 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 170 atoms have been selected out of 7360 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 velocity [A/ps] : -0.01098 -0.00412 0.02940 ang. mom. [amu A/ps] :-181513.10070-108383.97698 133472.38833 kin. ener. [Kcal/mol] : 0.44068 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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)=-4100.306 E(kin)=9192.698 temperature=419.020 | | Etotal =-13293.005 grad(E)=33.765 E(BOND)=3280.802 E(ANGL)=3026.284 | | E(DIHE)=4087.615 E(IMPR)=617.425 E(VDW )=274.007 E(ELEC)=-24719.901 | | E(HARM)=0.000 E(CDIH)=28.549 E(NCS )=0.000 E(NOE )=112.215 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 954193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4652.416 E(kin)=9312.833 temperature=424.496 | | Etotal =-13965.249 grad(E)=32.919 E(BOND)=3136.093 E(ANGL)=2805.313 | | E(DIHE)=4120.307 E(IMPR)=486.939 E(VDW )=365.835 E(ELEC)=-25004.731 | | E(HARM)=0.000 E(CDIH)=28.243 E(NCS )=0.000 E(NOE )=96.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4387.165 E(kin)=9393.501 temperature=428.173 | | Etotal =-13780.666 grad(E)=33.140 E(BOND)=3155.327 E(ANGL)=2846.934 | | E(DIHE)=4110.432 E(IMPR)=500.573 E(VDW )=352.610 E(ELEC)=-24874.432 | | E(HARM)=0.000 E(CDIH)=21.664 E(NCS )=0.000 E(NOE )=106.227 | | 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)=174.017 E(kin)=44.405 temperature=2.024 | | Etotal =168.561 grad(E)=0.229 E(BOND)=44.118 E(ANGL)=55.288 | | E(DIHE)=11.398 E(IMPR)=34.299 E(VDW )=39.844 E(ELEC)=77.063 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=9.363 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 955105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4779.263 E(kin)=9378.053 temperature=427.468 | | Etotal =-14157.316 grad(E)=32.632 E(BOND)=3154.158 E(ANGL)=2729.685 | | E(DIHE)=4130.583 E(IMPR)=468.088 E(VDW )=592.811 E(ELEC)=-25357.887 | | E(HARM)=0.000 E(CDIH)=26.509 E(NCS )=0.000 E(NOE )=98.738 | | 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)=-4739.411 E(kin)=9339.505 temperature=425.711 | | Etotal =-14078.916 grad(E)=32.842 E(BOND)=3122.288 E(ANGL)=2780.537 | | E(DIHE)=4137.075 E(IMPR)=469.924 E(VDW )=429.768 E(ELEC)=-25157.459 | | E(HARM)=0.000 E(CDIH)=22.291 E(NCS )=0.000 E(NOE )=116.660 | | 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)=48.663 E(kin)=53.836 temperature=2.454 | | Etotal =66.370 grad(E)=0.272 E(BOND)=54.514 E(ANGL)=37.146 | | E(DIHE)=9.050 E(IMPR)=13.157 E(VDW )=111.785 E(ELEC)=129.464 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=13.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4563.288 E(kin)=9366.503 temperature=426.942 | | Etotal =-13929.791 grad(E)=32.991 E(BOND)=3138.807 E(ANGL)=2813.736 | | E(DIHE)=4123.753 E(IMPR)=485.249 E(VDW )=391.189 E(ELEC)=-25015.945 | | E(HARM)=0.000 E(CDIH)=21.977 E(NCS )=0.000 E(NOE )=111.444 | | 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 100 steps ----------------------- | E(kin)+E(total)=217.587 E(kin)=56.249 temperature=2.564 | | Etotal =196.589 grad(E)=0.292 E(BOND)=52.268 E(ANGL)=57.623 | | E(DIHE)=16.834 E(IMPR)=30.160 E(VDW )=92.358 E(ELEC)=177.132 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=12.674 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 956847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5095.352 E(kin)=9430.165 temperature=429.844 | | Etotal =-14525.517 grad(E)=32.097 E(BOND)=3044.472 E(ANGL)=2717.373 | | E(DIHE)=4113.718 E(IMPR)=434.899 E(VDW )=564.263 E(ELEC)=-25532.636 | | E(HARM)=0.000 E(CDIH)=23.177 E(NCS )=0.000 E(NOE )=109.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4892.791 E(kin)=9363.498 temperature=426.805 | | Etotal =-14256.288 grad(E)=32.690 E(BOND)=3111.317 E(ANGL)=2783.724 | | E(DIHE)=4113.460 E(IMPR)=478.692 E(VDW )=557.341 E(ELEC)=-25426.054 | | E(HARM)=0.000 E(CDIH)=21.356 E(NCS )=0.000 E(NOE )=103.875 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.827 E(kin)=46.262 temperature=2.109 | | Etotal =128.996 grad(E)=0.275 E(BOND)=39.272 E(ANGL)=41.518 | | E(DIHE)=6.485 E(IMPR)=16.177 E(VDW )=27.360 E(ELEC)=118.380 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=13.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4673.122 E(kin)=9365.501 temperature=426.896 | | Etotal =-14038.623 grad(E)=32.891 E(BOND)=3129.644 E(ANGL)=2803.732 | | E(DIHE)=4120.322 E(IMPR)=483.063 E(VDW )=446.573 E(ELEC)=-25152.648 | | E(HARM)=0.000 E(CDIH)=21.770 E(NCS )=0.000 E(NOE )=108.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=243.624 E(kin)=53.148 temperature=2.423 | | Etotal =234.522 grad(E)=0.320 E(BOND)=50.033 E(ANGL)=54.666 | | E(DIHE)=15.049 E(IMPR)=26.518 E(VDW )=109.868 E(ELEC)=250.926 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=13.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 958762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4946.956 E(kin)=9267.027 temperature=422.408 | | Etotal =-14213.983 grad(E)=32.556 E(BOND)=3149.673 E(ANGL)=2785.937 | | E(DIHE)=4097.056 E(IMPR)=480.287 E(VDW )=458.266 E(ELEC)=-25311.036 | | E(HARM)=0.000 E(CDIH)=12.415 E(NCS )=0.000 E(NOE )=113.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5009.512 E(kin)=9302.557 temperature=424.027 | | Etotal =-14312.069 grad(E)=32.545 E(BOND)=3079.146 E(ANGL)=2775.390 | | E(DIHE)=4118.065 E(IMPR)=457.007 E(VDW )=477.833 E(ELEC)=-25358.255 | | E(HARM)=0.000 E(CDIH)=20.824 E(NCS )=0.000 E(NOE )=117.922 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.132 E(kin)=39.903 temperature=1.819 | | Etotal =66.857 grad(E)=0.207 E(BOND)=38.792 E(ANGL)=35.107 | | E(DIHE)=14.867 E(IMPR)=15.065 E(VDW )=38.510 E(ELEC)=72.549 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=6.557 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4757.219 E(kin)=9349.765 temperature=426.179 | | Etotal =-14106.985 grad(E)=32.804 E(BOND)=3117.019 E(ANGL)=2796.646 | | E(DIHE)=4119.758 E(IMPR)=476.549 E(VDW )=454.388 E(ELEC)=-25204.050 | | E(HARM)=0.000 E(CDIH)=21.534 E(NCS )=0.000 E(NOE )=111.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=258.081 E(kin)=57.092 temperature=2.602 | | Etotal =237.461 grad(E)=0.331 E(BOND)=52.267 E(ANGL)=51.962 | | E(DIHE)=15.036 E(IMPR)=26.673 E(VDW )=98.017 E(ELEC)=237.624 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=12.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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 7360 SELRPN: 1477 atoms have been selected out of 7360 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 7360 SELRPN: 1477 atoms have been selected out of 7360 SELRPN: 1477 atoms have been selected out of 7360 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 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 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 170 atoms have been selected out of 7360 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 velocity [A/ps] : 0.05022 0.02100 -0.02202 ang. mom. [amu A/ps] :-126658.29801-109047.37404 51423.31149 kin. ener. [Kcal/mol] : 1.51606 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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)=-5244.383 E(kin)=8760.427 temperature=399.316 | | Etotal =-14004.810 grad(E)=32.279 E(BOND)=3085.821 E(ANGL)=2866.848 | | E(DIHE)=4097.056 E(IMPR)=672.401 E(VDW )=458.266 E(ELEC)=-25311.036 | | E(HARM)=0.000 E(CDIH)=12.415 E(NCS )=0.000 E(NOE )=113.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 960408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5931.764 E(kin)=8849.105 temperature=403.358 | | Etotal =-14780.869 grad(E)=31.349 E(BOND)=2982.354 E(ANGL)=2567.684 | | E(DIHE)=4127.360 E(IMPR)=487.619 E(VDW )=451.902 E(ELEC)=-25539.215 | | E(HARM)=0.000 E(CDIH)=17.003 E(NCS )=0.000 E(NOE )=124.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5653.026 E(kin)=8861.593 temperature=403.927 | | Etotal =-14514.619 grad(E)=31.724 E(BOND)=2966.522 E(ANGL)=2686.084 | | E(DIHE)=4122.788 E(IMPR)=541.272 E(VDW )=434.240 E(ELEC)=-25399.368 | | E(HARM)=0.000 E(CDIH)=20.667 E(NCS )=0.000 E(NOE )=113.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=214.878 E(kin)=53.860 temperature=2.455 | | Etotal =190.926 grad(E)=0.298 E(BOND)=54.524 E(ANGL)=68.719 | | E(DIHE)=9.572 E(IMPR)=46.485 E(VDW )=19.656 E(ELEC)=62.111 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=8.443 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 959512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6033.062 E(kin)=8842.459 temperature=403.055 | | Etotal =-14875.521 grad(E)=31.037 E(BOND)=2935.053 E(ANGL)=2601.592 | | E(DIHE)=4133.094 E(IMPR)=482.113 E(VDW )=447.679 E(ELEC)=-25597.996 | | E(HARM)=0.000 E(CDIH)=20.638 E(NCS )=0.000 E(NOE )=102.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6005.048 E(kin)=8787.139 temperature=400.533 | | Etotal =-14792.187 grad(E)=31.389 E(BOND)=2919.254 E(ANGL)=2628.560 | | E(DIHE)=4126.559 E(IMPR)=497.481 E(VDW )=445.343 E(ELEC)=-25540.173 | | E(HARM)=0.000 E(CDIH)=19.613 E(NCS )=0.000 E(NOE )=111.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.299 E(kin)=52.900 temperature=2.411 | | Etotal =63.165 grad(E)=0.177 E(BOND)=47.483 E(ANGL)=34.855 | | E(DIHE)=12.473 E(IMPR)=20.641 E(VDW )=37.093 E(ELEC)=63.731 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=15.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5829.037 E(kin)=8824.366 temperature=402.230 | | Etotal =-14653.403 grad(E)=31.556 E(BOND)=2942.888 E(ANGL)=2657.322 | | E(DIHE)=4124.673 E(IMPR)=519.377 E(VDW )=439.791 E(ELEC)=-25469.770 | | E(HARM)=0.000 E(CDIH)=20.140 E(NCS )=0.000 E(NOE )=112.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=234.717 E(kin)=65.081 temperature=2.966 | | Etotal =198.702 grad(E)=0.297 E(BOND)=56.323 E(ANGL)=61.610 | | E(DIHE)=11.276 E(IMPR)=42.105 E(VDW )=30.198 E(ELEC)=94.426 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=12.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 959273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5977.416 E(kin)=8795.412 temperature=400.911 | | Etotal =-14772.828 grad(E)=31.254 E(BOND)=2949.788 E(ANGL)=2608.880 | | E(DIHE)=4126.459 E(IMPR)=492.241 E(VDW )=376.299 E(ELEC)=-25453.353 | | E(HARM)=0.000 E(CDIH)=14.123 E(NCS )=0.000 E(NOE )=112.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6019.596 E(kin)=8767.212 temperature=399.625 | | Etotal =-14786.808 grad(E)=31.385 E(BOND)=2925.139 E(ANGL)=2626.341 | | E(DIHE)=4159.733 E(IMPR)=495.884 E(VDW )=399.807 E(ELEC)=-25524.643 | | E(HARM)=0.000 E(CDIH)=19.035 E(NCS )=0.000 E(NOE )=111.896 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.326 E(kin)=49.231 temperature=2.244 | | Etotal =60.023 grad(E)=0.267 E(BOND)=34.742 E(ANGL)=34.201 | | E(DIHE)=18.046 E(IMPR)=10.465 E(VDW )=23.799 E(ELEC)=59.836 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=8.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5892.557 E(kin)=8805.315 temperature=401.362 | | Etotal =-14697.872 grad(E)=31.499 E(BOND)=2936.972 E(ANGL)=2646.995 | | E(DIHE)=4136.360 E(IMPR)=511.546 E(VDW )=426.463 E(ELEC)=-25488.061 | | E(HARM)=0.000 E(CDIH)=19.772 E(NCS )=0.000 E(NOE )=112.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=212.527 E(kin)=66.011 temperature=3.009 | | Etotal =177.419 grad(E)=0.298 E(BOND)=50.865 E(ANGL)=55.980 | | E(DIHE)=21.598 E(IMPR)=36.620 E(VDW )=33.941 E(ELEC)=88.356 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=11.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 959912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5952.197 E(kin)=8685.514 temperature=395.901 | | Etotal =-14637.710 grad(E)=31.570 E(BOND)=3004.657 E(ANGL)=2634.482 | | E(DIHE)=4131.666 E(IMPR)=539.048 E(VDW )=594.877 E(ELEC)=-25679.905 | | E(HARM)=0.000 E(CDIH)=23.475 E(NCS )=0.000 E(NOE )=113.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5972.174 E(kin)=8770.967 temperature=399.796 | | Etotal =-14743.142 grad(E)=31.436 E(BOND)=2933.890 E(ANGL)=2640.698 | | E(DIHE)=4136.385 E(IMPR)=504.766 E(VDW )=429.799 E(ELEC)=-25524.227 | | E(HARM)=0.000 E(CDIH)=22.819 E(NCS )=0.000 E(NOE )=112.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.065 E(kin)=45.771 temperature=2.086 | | Etotal =47.842 grad(E)=0.193 E(BOND)=48.858 E(ANGL)=38.600 | | E(DIHE)=9.609 E(IMPR)=21.253 E(VDW )=60.722 E(ELEC)=92.580 | | E(HARM)=0.000 E(CDIH)=5.808 E(NCS )=0.000 E(NOE )=5.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5912.461 E(kin)=8796.728 temperature=400.971 | | Etotal =-14709.189 grad(E)=31.483 E(BOND)=2936.201 E(ANGL)=2645.421 | | E(DIHE)=4136.366 E(IMPR)=509.851 E(VDW )=427.297 E(ELEC)=-25497.103 | | E(HARM)=0.000 E(CDIH)=20.533 E(NCS )=0.000 E(NOE )=112.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.449 E(kin)=63.349 temperature=2.888 | | Etotal =156.731 grad(E)=0.277 E(BOND)=50.388 E(ANGL)=52.252 | | E(DIHE)=19.312 E(IMPR)=33.576 E(VDW )=42.283 E(ELEC)=90.791 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=10.109 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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 7360 SELRPN: 1477 atoms have been selected out of 7360 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 7360 SELRPN: 1477 atoms have been selected out of 7360 SELRPN: 1477 atoms have been selected out of 7360 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 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 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 170 atoms have been selected out of 7360 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 velocity [A/ps] : 0.01478 -0.01646 -0.00601 ang. mom. [amu A/ps] : 75047.35790 33528.56611 139751.93860 kin. ener. [Kcal/mol] : 0.23102 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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)=-6163.398 E(kin)=8241.772 temperature=375.675 | | Etotal =-14405.170 grad(E)=31.411 E(BOND)=2945.449 E(ANGL)=2710.612 | | E(DIHE)=4131.666 E(IMPR)=754.667 E(VDW )=594.877 E(ELEC)=-25679.905 | | E(HARM)=0.000 E(CDIH)=23.475 E(NCS )=0.000 E(NOE )=113.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 962372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6961.342 E(kin)=8224.347 temperature=374.880 | | Etotal =-15185.689 grad(E)=30.501 E(BOND)=2837.280 E(ANGL)=2524.054 | | E(DIHE)=4139.688 E(IMPR)=507.227 E(VDW )=573.563 E(ELEC)=-25891.398 | | E(HARM)=0.000 E(CDIH)=11.596 E(NCS )=0.000 E(NOE )=112.301 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6762.235 E(kin)=8322.935 temperature=379.374 | | Etotal =-15085.170 grad(E)=30.648 E(BOND)=2813.290 E(ANGL)=2530.575 | | E(DIHE)=4142.526 E(IMPR)=566.300 E(VDW )=521.335 E(ELEC)=-25788.099 | | E(HARM)=0.000 E(CDIH)=20.424 E(NCS )=0.000 E(NOE )=108.480 | | 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)=266.252 E(kin)=102.749 temperature=4.683 | | Etotal =193.911 grad(E)=0.289 E(BOND)=51.678 E(ANGL)=60.982 | | E(DIHE)=11.914 E(IMPR)=50.830 E(VDW )=33.220 E(ELEC)=65.451 | | E(HARM)=0.000 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=5.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 962821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7173.072 E(kin)=8202.750 temperature=373.896 | | Etotal =-15375.822 grad(E)=30.277 E(BOND)=2868.839 E(ANGL)=2400.149 | | E(DIHE)=4129.152 E(IMPR)=514.583 E(VDW )=592.931 E(ELEC)=-26026.171 | | E(HARM)=0.000 E(CDIH)=22.121 E(NCS )=0.000 E(NOE )=122.574 | | 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)=-7075.580 E(kin)=8253.085 temperature=376.190 | | Etotal =-15328.665 grad(E)=30.394 E(BOND)=2782.491 E(ANGL)=2468.147 | | E(DIHE)=4139.043 E(IMPR)=525.268 E(VDW )=550.437 E(ELEC)=-25933.158 | | E(HARM)=0.000 E(CDIH)=17.335 E(NCS )=0.000 E(NOE )=121.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.800 E(kin)=42.832 temperature=1.952 | | Etotal =77.210 grad(E)=0.209 E(BOND)=44.145 E(ANGL)=40.010 | | E(DIHE)=10.378 E(IMPR)=13.604 E(VDW )=19.290 E(ELEC)=57.887 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=13.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6918.907 E(kin)=8288.010 temperature=377.782 | | Etotal =-15206.917 grad(E)=30.521 E(BOND)=2797.891 E(ANGL)=2499.361 | | E(DIHE)=4140.784 E(IMPR)=545.784 E(VDW )=535.886 E(ELEC)=-25860.628 | | E(HARM)=0.000 E(CDIH)=18.879 E(NCS )=0.000 E(NOE )=115.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=250.283 E(kin)=86.114 temperature=3.925 | | Etotal =191.321 grad(E)=0.282 E(BOND)=50.466 E(ANGL)=60.284 | | E(DIHE)=11.308 E(IMPR)=42.488 E(VDW )=30.815 E(ELEC)=95.278 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=12.485 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 963837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7192.279 E(kin)=8343.245 temperature=380.300 | | Etotal =-15535.524 grad(E)=29.982 E(BOND)=2785.399 E(ANGL)=2399.611 | | E(DIHE)=4169.877 E(IMPR)=477.293 E(VDW )=486.848 E(ELEC)=-25983.130 | | E(HARM)=0.000 E(CDIH)=16.011 E(NCS )=0.000 E(NOE )=112.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7184.894 E(kin)=8232.229 temperature=375.240 | | Etotal =-15417.123 grad(E)=30.286 E(BOND)=2773.081 E(ANGL)=2458.693 | | E(DIHE)=4143.303 E(IMPR)=500.183 E(VDW )=590.250 E(ELEC)=-26018.829 | | E(HARM)=0.000 E(CDIH)=20.133 E(NCS )=0.000 E(NOE )=116.062 | | 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)=18.392 E(kin)=46.587 temperature=2.124 | | Etotal =46.247 grad(E)=0.156 E(BOND)=45.206 E(ANGL)=39.836 | | E(DIHE)=13.332 E(IMPR)=9.862 E(VDW )=39.075 E(ELEC)=50.966 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=8.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7007.570 E(kin)=8269.416 temperature=376.935 | | Etotal =-15276.986 grad(E)=30.443 E(BOND)=2789.621 E(ANGL)=2485.805 | | E(DIHE)=4141.624 E(IMPR)=530.584 E(VDW )=554.007 E(ELEC)=-25913.362 | | E(HARM)=0.000 E(CDIH)=19.297 E(NCS )=0.000 E(NOE )=115.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=239.991 E(kin)=79.742 temperature=3.635 | | Etotal =186.908 grad(E)=0.271 E(BOND)=50.158 E(ANGL)=57.613 | | E(DIHE)=12.079 E(IMPR)=41.207 E(VDW )=42.412 E(ELEC)=111.711 | | E(HARM)=0.000 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=11.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 966660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7344.456 E(kin)=8207.560 temperature=374.115 | | Etotal =-15552.016 grad(E)=30.320 E(BOND)=2826.580 E(ANGL)=2423.351 | | E(DIHE)=4111.707 E(IMPR)=523.684 E(VDW )=582.932 E(ELEC)=-26145.262 | | E(HARM)=0.000 E(CDIH)=20.303 E(NCS )=0.000 E(NOE )=104.688 | | 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)=-7228.694 E(kin)=8243.559 temperature=375.756 | | Etotal =-15472.253 grad(E)=30.267 E(BOND)=2776.195 E(ANGL)=2448.010 | | E(DIHE)=4133.886 E(IMPR)=522.591 E(VDW )=517.980 E(ELEC)=-25994.706 | | E(HARM)=0.000 E(CDIH)=15.540 E(NCS )=0.000 E(NOE )=108.250 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.597 E(kin)=43.888 temperature=2.001 | | Etotal =72.658 grad(E)=0.171 E(BOND)=42.712 E(ANGL)=34.969 | | E(DIHE)=17.371 E(IMPR)=24.574 E(VDW )=32.513 E(ELEC)=101.380 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=13.053 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7062.851 E(kin)=8262.952 temperature=376.640 | | Etotal =-15325.803 grad(E)=30.399 E(BOND)=2786.264 E(ANGL)=2476.356 | | E(DIHE)=4139.690 E(IMPR)=528.585 E(VDW )=545.001 E(ELEC)=-25933.698 | | E(HARM)=0.000 E(CDIH)=18.358 E(NCS )=0.000 E(NOE )=113.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=230.016 E(kin)=73.321 temperature=3.342 | | Etotal =186.199 grad(E)=0.261 E(BOND)=48.752 E(ANGL)=55.344 | | E(DIHE)=14.003 E(IMPR)=37.901 E(VDW )=43.089 E(ELEC)=114.759 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=12.115 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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 7360 SELRPN: 1477 atoms have been selected out of 7360 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 7360 SELRPN: 1477 atoms have been selected out of 7360 SELRPN: 1477 atoms have been selected out of 7360 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 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 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 170 atoms have been selected out of 7360 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 velocity [A/ps] : 0.01520 0.02206 -0.00333 ang. mom. [amu A/ps] :-138727.81662 67313.86610 -15609.88852 kin. ener. [Kcal/mol] : 0.32042 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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)=-7733.766 E(kin)=7591.348 temperature=346.027 | | Etotal =-15325.114 grad(E)=30.222 E(BOND)=2768.976 E(ANGL)=2498.382 | | E(DIHE)=4111.707 E(IMPR)=733.158 E(VDW )=582.932 E(ELEC)=-26145.262 | | E(HARM)=0.000 E(CDIH)=20.303 E(NCS )=0.000 E(NOE )=104.688 | | 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 968520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8294.474 E(kin)=7688.731 temperature=350.466 | | Etotal =-15983.205 grad(E)=29.447 E(BOND)=2678.561 E(ANGL)=2312.285 | | E(DIHE)=4143.646 E(IMPR)=519.020 E(VDW )=540.407 E(ELEC)=-26321.740 | | E(HARM)=0.000 E(CDIH)=17.549 E(NCS )=0.000 E(NOE )=127.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8081.985 E(kin)=7748.937 temperature=353.210 | | Etotal =-15830.923 grad(E)=29.580 E(BOND)=2685.142 E(ANGL)=2347.971 | | E(DIHE)=4124.793 E(IMPR)=559.922 E(VDW )=526.927 E(ELEC)=-26211.873 | | E(HARM)=0.000 E(CDIH)=16.432 E(NCS )=0.000 E(NOE )=119.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.726 E(kin)=51.778 temperature=2.360 | | Etotal =141.663 grad(E)=0.210 E(BOND)=45.805 E(ANGL)=49.915 | | E(DIHE)=12.806 E(IMPR)=43.794 E(VDW )=46.332 E(ELEC)=60.201 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=7.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 968871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8396.291 E(kin)=7653.358 temperature=348.854 | | Etotal =-16049.649 grad(E)=29.280 E(BOND)=2655.963 E(ANGL)=2291.886 | | E(DIHE)=4174.411 E(IMPR)=521.038 E(VDW )=698.437 E(ELEC)=-26523.759 | | E(HARM)=0.000 E(CDIH)=22.440 E(NCS )=0.000 E(NOE )=109.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8335.992 E(kin)=7689.850 temperature=350.517 | | Etotal =-16025.843 grad(E)=29.319 E(BOND)=2664.952 E(ANGL)=2287.643 | | E(DIHE)=4158.631 E(IMPR)=520.612 E(VDW )=608.371 E(ELEC)=-26392.805 | | E(HARM)=0.000 E(CDIH)=17.280 E(NCS )=0.000 E(NOE )=109.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.815 E(kin)=31.596 temperature=1.440 | | Etotal =46.677 grad(E)=0.139 E(BOND)=38.968 E(ANGL)=34.977 | | E(DIHE)=17.559 E(IMPR)=12.336 E(VDW )=38.022 E(ELEC)=59.732 | | E(HARM)=0.000 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=7.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8208.989 E(kin)=7719.394 temperature=351.864 | | Etotal =-15928.383 grad(E)=29.450 E(BOND)=2675.047 E(ANGL)=2317.807 | | E(DIHE)=4141.712 E(IMPR)=540.267 E(VDW )=567.649 E(ELEC)=-26302.339 | | E(HARM)=0.000 E(CDIH)=16.856 E(NCS )=0.000 E(NOE )=114.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.848 E(kin)=52.081 temperature=2.374 | | Etotal =143.604 grad(E)=0.221 E(BOND)=43.706 E(ANGL)=52.605 | | E(DIHE)=22.857 E(IMPR)=37.701 E(VDW )=58.775 E(ELEC)=108.537 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=9.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 968969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8533.506 E(kin)=7691.611 temperature=350.597 | | Etotal =-16225.117 grad(E)=28.807 E(BOND)=2599.636 E(ANGL)=2259.122 | | E(DIHE)=4146.601 E(IMPR)=487.531 E(VDW )=599.491 E(ELEC)=-26455.231 | | E(HARM)=0.000 E(CDIH)=29.352 E(NCS )=0.000 E(NOE )=108.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8462.846 E(kin)=7695.139 temperature=350.758 | | Etotal =-16157.985 grad(E)=29.169 E(BOND)=2645.752 E(ANGL)=2280.545 | | E(DIHE)=4157.707 E(IMPR)=495.754 E(VDW )=615.684 E(ELEC)=-26477.546 | | E(HARM)=0.000 E(CDIH)=17.238 E(NCS )=0.000 E(NOE )=106.880 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.540 E(kin)=36.265 temperature=1.653 | | Etotal =62.669 grad(E)=0.215 E(BOND)=41.273 E(ANGL)=37.802 | | E(DIHE)=10.279 E(IMPR)=17.434 E(VDW )=47.245 E(ELEC)=46.644 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=5.442 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8293.608 E(kin)=7711.309 temperature=351.495 | | Etotal =-16004.917 grad(E)=29.356 E(BOND)=2665.282 E(ANGL)=2305.386 | | E(DIHE)=4147.044 E(IMPR)=525.429 E(VDW )=583.661 E(ELEC)=-26360.742 | | E(HARM)=0.000 E(CDIH)=16.983 E(NCS )=0.000 E(NOE )=112.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=190.070 E(kin)=48.759 temperature=2.223 | | Etotal =163.622 grad(E)=0.256 E(BOND)=45.078 E(ANGL)=51.281 | | E(DIHE)=20.985 E(IMPR)=38.590 E(VDW )=59.664 E(ELEC)=124.098 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=8.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 969391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8648.705 E(kin)=7726.005 temperature=352.165 | | Etotal =-16374.710 grad(E)=28.877 E(BOND)=2596.528 E(ANGL)=2185.598 | | E(DIHE)=4149.039 E(IMPR)=507.947 E(VDW )=714.963 E(ELEC)=-26663.585 | | E(HARM)=0.000 E(CDIH)=7.216 E(NCS )=0.000 E(NOE )=127.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8578.009 E(kin)=7694.487 temperature=350.728 | | Etotal =-16272.496 grad(E)=29.048 E(BOND)=2633.679 E(ANGL)=2260.226 | | E(DIHE)=4149.359 E(IMPR)=510.917 E(VDW )=657.922 E(ELEC)=-26610.201 | | E(HARM)=0.000 E(CDIH)=14.853 E(NCS )=0.000 E(NOE )=110.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.268 E(kin)=28.158 temperature=1.284 | | Etotal =55.323 grad(E)=0.112 E(BOND)=36.362 E(ANGL)=25.355 | | E(DIHE)=11.210 E(IMPR)=17.311 E(VDW )=40.436 E(ELEC)=81.071 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=9.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8364.708 E(kin)=7707.104 temperature=351.304 | | Etotal =-16071.812 grad(E)=29.279 E(BOND)=2657.381 E(ANGL)=2294.096 | | E(DIHE)=4147.623 E(IMPR)=521.801 E(VDW )=602.226 E(ELEC)=-26423.106 | | E(HARM)=0.000 E(CDIH)=16.451 E(NCS )=0.000 E(NOE )=111.716 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=206.816 E(kin)=45.104 temperature=2.056 | | Etotal =185.119 grad(E)=0.264 E(BOND)=45.186 E(ANGL)=50.154 | | E(DIHE)=19.044 E(IMPR)=35.090 E(VDW )=64.129 E(ELEC)=157.675 | | E(HARM)=0.000 E(CDIH)=3.678 E(NCS )=0.000 E(NOE )=9.016 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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 7360 SELRPN: 1477 atoms have been selected out of 7360 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 7360 SELRPN: 1477 atoms have been selected out of 7360 SELRPN: 1477 atoms have been selected out of 7360 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 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 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 170 atoms have been selected out of 7360 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 velocity [A/ps] : 0.00344 0.03344 -0.00500 ang. mom. [amu A/ps] :-190335.00679-145258.62110-435275.76247 kin. ener. [Kcal/mol] : 0.50809 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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)=-8983.128 E(kin)=7174.979 temperature=327.048 | | Etotal =-16158.107 grad(E)=28.950 E(BOND)=2545.928 E(ANGL)=2249.623 | | E(DIHE)=4149.039 E(IMPR)=711.126 E(VDW )=714.963 E(ELEC)=-26663.585 | | E(HARM)=0.000 E(CDIH)=7.216 E(NCS )=0.000 E(NOE )=127.583 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 970996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9534.586 E(kin)=7148.039 temperature=325.820 | | Etotal =-16682.625 grad(E)=28.458 E(BOND)=2552.191 E(ANGL)=2178.403 | | E(DIHE)=4148.747 E(IMPR)=481.423 E(VDW )=630.243 E(ELEC)=-26797.313 | | E(HARM)=0.000 E(CDIH)=11.414 E(NCS )=0.000 E(NOE )=112.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9316.343 E(kin)=7197.274 temperature=328.065 | | Etotal =-16513.617 grad(E)=28.711 E(BOND)=2555.599 E(ANGL)=2185.418 | | E(DIHE)=4158.894 E(IMPR)=553.263 E(VDW )=665.777 E(ELEC)=-26753.251 | | E(HARM)=0.000 E(CDIH)=14.082 E(NCS )=0.000 E(NOE )=106.600 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.271 E(kin)=44.925 temperature=2.048 | | Etotal =139.865 grad(E)=0.249 E(BOND)=44.942 E(ANGL)=35.195 | | E(DIHE)=9.520 E(IMPR)=42.087 E(VDW )=34.518 E(ELEC)=34.775 | | E(HARM)=0.000 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=6.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 971952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9704.000 E(kin)=7186.977 temperature=327.595 | | Etotal =-16890.978 grad(E)=28.025 E(BOND)=2461.673 E(ANGL)=2136.017 | | E(DIHE)=4182.742 E(IMPR)=491.920 E(VDW )=670.627 E(ELEC)=-26962.740 | | E(HARM)=0.000 E(CDIH)=13.184 E(NCS )=0.000 E(NOE )=115.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9630.062 E(kin)=7150.741 temperature=325.944 | | Etotal =-16780.802 grad(E)=28.383 E(BOND)=2522.165 E(ANGL)=2158.202 | | E(DIHE)=4174.578 E(IMPR)=483.660 E(VDW )=628.635 E(ELEC)=-26866.704 | | E(HARM)=0.000 E(CDIH)=13.925 E(NCS )=0.000 E(NOE )=104.736 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.684 E(kin)=43.166 temperature=1.968 | | Etotal =62.217 grad(E)=0.187 E(BOND)=34.714 E(ANGL)=38.130 | | E(DIHE)=15.382 E(IMPR)=10.825 E(VDW )=22.687 E(ELEC)=44.111 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=11.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9473.202 E(kin)=7174.007 temperature=327.004 | | Etotal =-16647.210 grad(E)=28.547 E(BOND)=2538.882 E(ANGL)=2171.810 | | E(DIHE)=4166.736 E(IMPR)=518.462 E(VDW )=647.206 E(ELEC)=-26809.977 | | E(HARM)=0.000 E(CDIH)=14.004 E(NCS )=0.000 E(NOE )=105.668 | | 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 100 steps ----------------------- | E(kin)+E(total)=198.430 E(kin)=49.821 temperature=2.271 | | Etotal =171.940 grad(E)=0.275 E(BOND)=43.496 E(ANGL)=39.134 | | E(DIHE)=15.004 E(IMPR)=46.426 E(VDW )=34.612 E(ELEC)=69.249 | | E(HARM)=0.000 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=9.386 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 975257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9738.337 E(kin)=7113.535 temperature=324.248 | | Etotal =-16851.872 grad(E)=28.432 E(BOND)=2470.622 E(ANGL)=2205.226 | | E(DIHE)=4150.696 E(IMPR)=473.744 E(VDW )=784.792 E(ELEC)=-27071.648 | | E(HARM)=0.000 E(CDIH)=13.387 E(NCS )=0.000 E(NOE )=121.310 | | 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)=-9713.138 E(kin)=7134.403 temperature=325.199 | | Etotal =-16847.541 grad(E)=28.240 E(BOND)=2505.184 E(ANGL)=2141.448 | | E(DIHE)=4165.863 E(IMPR)=488.922 E(VDW )=686.577 E(ELEC)=-26955.777 | | E(HARM)=0.000 E(CDIH)=13.987 E(NCS )=0.000 E(NOE )=106.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.374 E(kin)=42.056 temperature=1.917 | | Etotal =46.739 grad(E)=0.288 E(BOND)=42.379 E(ANGL)=31.088 | | E(DIHE)=12.060 E(IMPR)=22.425 E(VDW )=73.683 E(ELEC)=77.732 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=7.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9553.181 E(kin)=7160.806 temperature=326.402 | | Etotal =-16713.987 grad(E)=28.444 E(BOND)=2527.649 E(ANGL)=2161.689 | | E(DIHE)=4166.445 E(IMPR)=508.615 E(VDW )=660.330 E(ELEC)=-26858.577 | | E(HARM)=0.000 E(CDIH)=13.998 E(NCS )=0.000 E(NOE )=105.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=197.877 E(kin)=50.920 temperature=2.321 | | Etotal =171.335 grad(E)=0.315 E(BOND)=45.959 E(ANGL)=39.345 | | E(DIHE)=14.097 E(IMPR)=42.408 E(VDW )=54.340 E(ELEC)=99.674 | | E(HARM)=0.000 E(CDIH)=3.010 E(NCS )=0.000 E(NOE )=8.934 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 978475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9871.579 E(kin)=7175.648 temperature=327.079 | | Etotal =-17047.227 grad(E)=28.133 E(BOND)=2444.926 E(ANGL)=2194.558 | | E(DIHE)=4116.889 E(IMPR)=520.363 E(VDW )=745.654 E(ELEC)=-27214.291 | | E(HARM)=0.000 E(CDIH)=16.037 E(NCS )=0.000 E(NOE )=128.636 | | 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)=-9786.420 E(kin)=7147.818 temperature=325.810 | | Etotal =-16934.238 grad(E)=28.162 E(BOND)=2511.893 E(ANGL)=2158.587 | | E(DIHE)=4143.442 E(IMPR)=493.169 E(VDW )=807.693 E(ELEC)=-27172.615 | | E(HARM)=0.000 E(CDIH)=13.710 E(NCS )=0.000 E(NOE )=109.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.025 E(kin)=32.521 temperature=1.482 | | Etotal =53.300 grad(E)=0.160 E(BOND)=31.868 E(ANGL)=27.284 | | E(DIHE)=14.902 E(IMPR)=22.210 E(VDW )=32.512 E(ELEC)=62.846 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=9.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9611.491 E(kin)=7157.559 temperature=326.254 | | Etotal =-16769.050 grad(E)=28.374 E(BOND)=2523.710 E(ANGL)=2160.914 | | E(DIHE)=4160.694 E(IMPR)=504.754 E(VDW )=697.171 E(ELEC)=-26937.087 | | E(HARM)=0.000 E(CDIH)=13.926 E(NCS )=0.000 E(NOE )=106.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=199.640 E(kin)=47.336 temperature=2.158 | | Etotal =178.389 grad(E)=0.309 E(BOND)=43.412 E(ANGL)=36.727 | | E(DIHE)=17.429 E(IMPR)=38.947 E(VDW )=80.936 E(ELEC)=164.103 | | E(HARM)=0.000 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=9.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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 7360 SELRPN: 1477 atoms have been selected out of 7360 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 7360 SELRPN: 1477 atoms have been selected out of 7360 SELRPN: 1477 atoms have been selected out of 7360 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 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 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 170 atoms have been selected out of 7360 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 velocity [A/ps] : -0.00176 0.00368 -0.02157 ang. mom. [amu A/ps] : 145963.01034 -12997.63256 162781.88347 kin. ener. [Kcal/mol] : 0.21186 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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)=-10277.669 E(kin)=6546.474 temperature=298.400 | | Etotal =-16824.144 grad(E)=28.285 E(BOND)=2397.129 E(ANGL)=2261.107 | | E(DIHE)=4116.889 E(IMPR)=724.695 E(VDW )=745.654 E(ELEC)=-27214.291 | | E(HARM)=0.000 E(CDIH)=16.037 E(NCS )=0.000 E(NOE )=128.636 | | 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 982636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10873.804 E(kin)=6628.164 temperature=302.124 | | Etotal =-17501.968 grad(E)=27.412 E(BOND)=2358.202 E(ANGL)=2042.698 | | E(DIHE)=4146.290 E(IMPR)=485.380 E(VDW )=762.288 E(ELEC)=-27427.429 | | E(HARM)=0.000 E(CDIH)=9.130 E(NCS )=0.000 E(NOE )=121.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10606.401 E(kin)=6657.039 temperature=303.440 | | Etotal =-17263.440 grad(E)=27.590 E(BOND)=2413.320 E(ANGL)=2079.941 | | E(DIHE)=4143.679 E(IMPR)=522.477 E(VDW )=754.245 E(ELEC)=-27306.232 | | E(HARM)=0.000 E(CDIH)=13.478 E(NCS )=0.000 E(NOE )=115.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.017 E(kin)=46.807 temperature=2.134 | | Etotal =169.086 grad(E)=0.277 E(BOND)=38.743 E(ANGL)=47.817 | | E(DIHE)=10.523 E(IMPR)=51.209 E(VDW )=21.862 E(ELEC)=68.720 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=8.674 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 983135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10984.634 E(kin)=6694.173 temperature=305.132 | | Etotal =-17678.807 grad(E)=27.033 E(BOND)=2342.951 E(ANGL)=1988.976 | | E(DIHE)=4152.600 E(IMPR)=458.747 E(VDW )=760.113 E(ELEC)=-27514.020 | | E(HARM)=0.000 E(CDIH)=9.187 E(NCS )=0.000 E(NOE )=122.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10946.565 E(kin)=6595.086 temperature=300.616 | | Etotal =-17541.651 grad(E)=27.254 E(BOND)=2366.622 E(ANGL)=2016.676 | | E(DIHE)=4161.719 E(IMPR)=484.085 E(VDW )=778.019 E(ELEC)=-27477.088 | | E(HARM)=0.000 E(CDIH)=15.709 E(NCS )=0.000 E(NOE )=112.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.743 E(kin)=43.591 temperature=1.987 | | Etotal =50.318 grad(E)=0.159 E(BOND)=28.036 E(ANGL)=24.282 | | E(DIHE)=7.214 E(IMPR)=14.273 E(VDW )=25.423 E(ELEC)=34.303 | | E(HARM)=0.000 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=8.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10776.483 E(kin)=6626.063 temperature=302.028 | | Etotal =-17402.546 grad(E)=27.422 E(BOND)=2389.971 E(ANGL)=2048.308 | | E(DIHE)=4152.699 E(IMPR)=503.281 E(VDW )=766.132 E(ELEC)=-27391.660 | | E(HARM)=0.000 E(CDIH)=14.593 E(NCS )=0.000 E(NOE )=114.130 | | 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 100 steps ----------------------- | E(kin)+E(total)=212.783 E(kin)=54.819 temperature=2.499 | | Etotal =186.846 grad(E)=0.281 E(BOND)=41.093 E(ANGL)=49.383 | | E(DIHE)=12.757 E(IMPR)=42.208 E(VDW )=26.523 E(ELEC)=101.230 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=8.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 984973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11072.765 E(kin)=6619.990 temperature=301.751 | | Etotal =-17692.755 grad(E)=27.060 E(BOND)=2380.996 E(ANGL)=1974.268 | | E(DIHE)=4147.180 E(IMPR)=471.766 E(VDW )=798.319 E(ELEC)=-27564.781 | | E(HARM)=0.000 E(CDIH)=9.868 E(NCS )=0.000 E(NOE )=89.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11041.797 E(kin)=6590.698 temperature=300.416 | | Etotal =-17632.495 grad(E)=27.167 E(BOND)=2365.103 E(ANGL)=2008.271 | | E(DIHE)=4148.977 E(IMPR)=475.590 E(VDW )=773.741 E(ELEC)=-27523.386 | | E(HARM)=0.000 E(CDIH)=12.401 E(NCS )=0.000 E(NOE )=106.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.458 E(kin)=43.620 temperature=1.988 | | Etotal =43.892 grad(E)=0.168 E(BOND)=24.767 E(ANGL)=26.045 | | E(DIHE)=10.615 E(IMPR)=19.283 E(VDW )=44.442 E(ELEC)=49.793 | | E(HARM)=0.000 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=7.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10864.921 E(kin)=6614.274 temperature=301.490 | | Etotal =-17479.195 grad(E)=27.337 E(BOND)=2381.682 E(ANGL)=2034.963 | | E(DIHE)=4151.458 E(IMPR)=494.051 E(VDW )=768.668 E(ELEC)=-27435.569 | | E(HARM)=0.000 E(CDIH)=13.863 E(NCS )=0.000 E(NOE )=111.689 | | 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 150 steps ----------------------- | E(kin)+E(total)=214.431 E(kin)=53.996 temperature=2.461 | | Etotal =188.857 grad(E)=0.277 E(BOND)=38.310 E(ANGL)=46.991 | | E(DIHE)=12.212 E(IMPR)=38.497 E(VDW )=33.767 E(ELEC)=107.304 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=9.130 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 988399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11191.253 E(kin)=6576.470 temperature=299.767 | | Etotal =-17767.723 grad(E)=26.947 E(BOND)=2361.456 E(ANGL)=1993.822 | | E(DIHE)=4152.668 E(IMPR)=474.752 E(VDW )=922.802 E(ELEC)=-27802.199 | | E(HARM)=0.000 E(CDIH)=15.937 E(NCS )=0.000 E(NOE )=113.038 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11103.908 E(kin)=6595.255 temperature=300.623 | | Etotal =-17699.164 grad(E)=27.096 E(BOND)=2350.662 E(ANGL)=2010.592 | | E(DIHE)=4143.575 E(IMPR)=487.552 E(VDW )=859.752 E(ELEC)=-27666.771 | | E(HARM)=0.000 E(CDIH)=13.099 E(NCS )=0.000 E(NOE )=102.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.050 E(kin)=42.342 temperature=1.930 | | Etotal =73.133 grad(E)=0.195 E(BOND)=24.699 E(ANGL)=31.441 | | E(DIHE)=7.471 E(IMPR)=15.903 E(VDW )=25.619 E(ELEC)=72.992 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=6.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10924.668 E(kin)=6609.520 temperature=301.274 | | Etotal =-17534.187 grad(E)=27.277 E(BOND)=2373.927 E(ANGL)=2028.870 | | E(DIHE)=4149.487 E(IMPR)=492.426 E(VDW )=791.439 E(ELEC)=-27493.369 | | E(HARM)=0.000 E(CDIH)=13.672 E(NCS )=0.000 E(NOE )=109.361 | | 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 200 steps ----------------------- | E(kin)+E(total)=214.429 E(kin)=51.988 temperature=2.370 | | Etotal =192.768 grad(E)=0.279 E(BOND)=37.864 E(ANGL)=44.884 | | E(DIHE)=11.724 E(IMPR)=34.390 E(VDW )=50.742 E(ELEC)=141.387 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=9.426 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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 7360 SELRPN: 1477 atoms have been selected out of 7360 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 7360 SELRPN: 1477 atoms have been selected out of 7360 SELRPN: 1477 atoms have been selected out of 7360 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 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 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 170 atoms have been selected out of 7360 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 velocity [A/ps] : -0.00903 -0.01593 0.00582 ang. mom. [amu A/ps] :-116336.80808 101688.15362-141130.08991 kin. ener. [Kcal/mol] : 0.16230 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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)=-11676.974 E(kin)=5903.619 temperature=269.097 | | Etotal =-17580.593 grad(E)=27.216 E(BOND)=2318.534 E(ANGL)=2060.527 | | E(DIHE)=4152.668 E(IMPR)=638.099 E(VDW )=922.802 E(ELEC)=-27802.199 | | E(HARM)=0.000 E(CDIH)=15.937 E(NCS )=0.000 E(NOE )=113.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 990470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12109.022 E(kin)=6056.207 temperature=276.053 | | Etotal =-18165.229 grad(E)=26.486 E(BOND)=2284.416 E(ANGL)=1908.983 | | E(DIHE)=4173.457 E(IMPR)=431.426 E(VDW )=786.371 E(ELEC)=-27856.613 | | E(HARM)=0.000 E(CDIH)=13.279 E(NCS )=0.000 E(NOE )=93.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11964.499 E(kin)=6089.479 temperature=277.569 | | Etotal =-18053.978 grad(E)=26.419 E(BOND)=2284.449 E(ANGL)=1907.093 | | E(DIHE)=4163.007 E(IMPR)=469.483 E(VDW )=866.305 E(ELEC)=-27857.488 | | E(HARM)=0.000 E(CDIH)=13.001 E(NCS )=0.000 E(NOE )=100.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.470 E(kin)=57.517 temperature=2.622 | | Etotal =135.436 grad(E)=0.257 E(BOND)=34.282 E(ANGL)=46.325 | | E(DIHE)=7.071 E(IMPR)=31.021 E(VDW )=35.513 E(ELEC)=51.112 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=7.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 991352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12307.810 E(kin)=6102.281 temperature=278.153 | | Etotal =-18410.091 grad(E)=26.058 E(BOND)=2221.837 E(ANGL)=1821.115 | | E(DIHE)=4164.409 E(IMPR)=431.943 E(VDW )=717.926 E(ELEC)=-27888.494 | | E(HARM)=0.000 E(CDIH)=10.832 E(NCS )=0.000 E(NOE )=110.341 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12211.709 E(kin)=6057.659 temperature=276.119 | | Etotal =-18269.368 grad(E)=26.202 E(BOND)=2252.210 E(ANGL)=1853.807 | | E(DIHE)=4164.070 E(IMPR)=443.935 E(VDW )=786.185 E(ELEC)=-27889.763 | | E(HARM)=0.000 E(CDIH)=13.693 E(NCS )=0.000 E(NOE )=106.495 | | 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)=49.140 E(kin)=26.277 temperature=1.198 | | Etotal =58.490 grad(E)=0.151 E(BOND)=16.363 E(ANGL)=25.465 | | E(DIHE)=8.209 E(IMPR)=18.662 E(VDW )=52.860 E(ELEC)=52.908 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=6.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12088.104 E(kin)=6073.569 temperature=276.844 | | Etotal =-18161.673 grad(E)=26.311 E(BOND)=2268.329 E(ANGL)=1880.450 | | E(DIHE)=4163.539 E(IMPR)=456.709 E(VDW )=826.245 E(ELEC)=-27873.626 | | E(HARM)=0.000 E(CDIH)=13.347 E(NCS )=0.000 E(NOE )=103.333 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.953 E(kin)=47.460 temperature=2.163 | | Etotal =149.934 grad(E)=0.237 E(BOND)=31.326 E(ANGL)=45.903 | | E(DIHE)=7.680 E(IMPR)=28.609 E(VDW )=60.270 E(ELEC)=54.464 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=7.530 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 992925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12365.154 E(kin)=6078.796 temperature=277.082 | | Etotal =-18443.950 grad(E)=26.066 E(BOND)=2259.461 E(ANGL)=1792.405 | | E(DIHE)=4147.178 E(IMPR)=417.061 E(VDW )=875.686 E(ELEC)=-28062.827 | | E(HARM)=0.000 E(CDIH)=9.212 E(NCS )=0.000 E(NOE )=117.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12322.239 E(kin)=6039.803 temperature=275.305 | | Etotal =-18362.042 grad(E)=26.121 E(BOND)=2247.411 E(ANGL)=1852.576 | | E(DIHE)=4162.900 E(IMPR)=438.264 E(VDW )=796.115 E(ELEC)=-27981.386 | | E(HARM)=0.000 E(CDIH)=14.080 E(NCS )=0.000 E(NOE )=107.999 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.795 E(kin)=32.765 temperature=1.494 | | Etotal =42.224 grad(E)=0.141 E(BOND)=30.120 E(ANGL)=23.065 | | E(DIHE)=7.508 E(IMPR)=13.464 E(VDW )=58.185 E(ELEC)=73.964 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=6.763 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12166.149 E(kin)=6062.314 temperature=276.331 | | Etotal =-18228.463 grad(E)=26.248 E(BOND)=2261.357 E(ANGL)=1871.158 | | E(DIHE)=4163.326 E(IMPR)=450.561 E(VDW )=816.202 E(ELEC)=-27909.546 | | E(HARM)=0.000 E(CDIH)=13.591 E(NCS )=0.000 E(NOE )=104.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.796 E(kin)=45.966 temperature=2.095 | | Etotal =156.534 grad(E)=0.228 E(BOND)=32.463 E(ANGL)=41.889 | | E(DIHE)=7.629 E(IMPR)=26.109 E(VDW )=61.253 E(ELEC)=79.885 | | E(HARM)=0.000 E(CDIH)=2.858 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 996213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12463.730 E(kin)=6031.323 temperature=274.918 | | Etotal =-18495.053 grad(E)=26.114 E(BOND)=2250.569 E(ANGL)=1801.330 | | E(DIHE)=4150.810 E(IMPR)=443.774 E(VDW )=959.202 E(ELEC)=-28217.332 | | E(HARM)=0.000 E(CDIH)=11.183 E(NCS )=0.000 E(NOE )=105.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12435.016 E(kin)=6043.996 temperature=275.496 | | Etotal =-18479.011 grad(E)=26.020 E(BOND)=2235.575 E(ANGL)=1837.048 | | E(DIHE)=4147.364 E(IMPR)=431.647 E(VDW )=896.742 E(ELEC)=-28146.129 | | E(HARM)=0.000 E(CDIH)=13.691 E(NCS )=0.000 E(NOE )=105.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.902 E(kin)=32.159 temperature=1.466 | | Etotal =44.238 grad(E)=0.134 E(BOND)=30.333 E(ANGL)=21.792 | | E(DIHE)=6.463 E(IMPR)=12.588 E(VDW )=25.879 E(ELEC)=52.019 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=4.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12233.366 E(kin)=6057.734 temperature=276.122 | | Etotal =-18291.100 grad(E)=26.191 E(BOND)=2254.911 E(ANGL)=1862.631 | | E(DIHE)=4159.335 E(IMPR)=445.832 E(VDW )=836.337 E(ELEC)=-27968.692 | | E(HARM)=0.000 E(CDIH)=13.616 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.963 E(kin)=43.659 temperature=1.990 | | Etotal =175.033 grad(E)=0.231 E(BOND)=33.838 E(ANGL)=40.656 | | E(DIHE)=10.093 E(IMPR)=24.858 E(VDW )=64.789 E(ELEC)=126.323 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=6.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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 7360 SELRPN: 1477 atoms have been selected out of 7360 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 7360 SELRPN: 1477 atoms have been selected out of 7360 SELRPN: 1477 atoms have been selected out of 7360 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 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 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 170 atoms have been selected out of 7360 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 velocity [A/ps] : -0.00573 -0.01511 -0.00664 ang. mom. [amu A/ps] :-275597.41436 19704.96941 39835.48568 kin. ener. [Kcal/mol] : 0.13420 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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)=-12828.205 E(kin)=5505.535 temperature=250.952 | | Etotal =-18333.740 grad(E)=26.507 E(BOND)=2207.478 E(ANGL)=1860.492 | | E(DIHE)=4150.810 E(IMPR)=589.017 E(VDW )=959.202 E(ELEC)=-28217.332 | | E(HARM)=0.000 E(CDIH)=11.183 E(NCS )=0.000 E(NOE )=105.411 | | 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 1000473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13589.996 E(kin)=5607.417 temperature=255.596 | | Etotal =-19197.413 grad(E)=24.820 E(BOND)=2075.237 E(ANGL)=1649.232 | | E(DIHE)=4171.512 E(IMPR)=406.573 E(VDW )=1008.171 E(ELEC)=-28625.061 | | E(HARM)=0.000 E(CDIH)=15.318 E(NCS )=0.000 E(NOE )=101.606 | | 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)=-13281.412 E(kin)=5578.958 temperature=254.299 | | Etotal =-18860.370 grad(E)=25.418 E(BOND)=2126.418 E(ANGL)=1767.187 | | E(DIHE)=4160.540 E(IMPR)=435.086 E(VDW )=975.333 E(ELEC)=-28447.165 | | E(HARM)=0.000 E(CDIH)=13.885 E(NCS )=0.000 E(NOE )=108.346 | | 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)=207.557 E(kin)=50.282 temperature=2.292 | | Etotal =179.333 grad(E)=0.278 E(BOND)=42.683 E(ANGL)=45.676 | | E(DIHE)=11.272 E(IMPR)=32.693 E(VDW )=33.832 E(ELEC)=119.619 | | E(HARM)=0.000 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=8.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1000675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13747.552 E(kin)=5497.197 temperature=250.572 | | Etotal =-19244.749 grad(E)=24.802 E(BOND)=2068.745 E(ANGL)=1691.236 | | E(DIHE)=4176.361 E(IMPR)=415.919 E(VDW )=979.621 E(ELEC)=-28685.609 | | E(HARM)=0.000 E(CDIH)=12.712 E(NCS )=0.000 E(NOE )=96.266 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13684.042 E(kin)=5501.623 temperature=250.774 | | Etotal =-19185.665 grad(E)=24.954 E(BOND)=2095.392 E(ANGL)=1707.407 | | E(DIHE)=4174.915 E(IMPR)=403.742 E(VDW )=1011.019 E(ELEC)=-28692.648 | | E(HARM)=0.000 E(CDIH)=13.782 E(NCS )=0.000 E(NOE )=100.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.318 E(kin)=30.476 temperature=1.389 | | Etotal =42.900 grad(E)=0.225 E(BOND)=39.821 E(ANGL)=21.213 | | E(DIHE)=6.487 E(IMPR)=10.257 E(VDW )=21.068 E(ELEC)=32.402 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=2.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13482.727 E(kin)=5540.291 temperature=252.536 | | Etotal =-19023.017 grad(E)=25.186 E(BOND)=2110.905 E(ANGL)=1737.297 | | E(DIHE)=4167.728 E(IMPR)=419.414 E(VDW )=993.176 E(ELEC)=-28569.906 | | E(HARM)=0.000 E(CDIH)=13.833 E(NCS )=0.000 E(NOE )=104.536 | | 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)=250.245 E(kin)=56.778 temperature=2.588 | | Etotal =208.458 grad(E)=0.343 E(BOND)=44.096 E(ANGL)=46.493 | | E(DIHE)=11.671 E(IMPR)=28.856 E(VDW )=33.356 E(ELEC)=150.814 | | E(HARM)=0.000 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=7.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1001664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13716.528 E(kin)=5464.454 temperature=249.080 | | Etotal =-19180.983 grad(E)=25.004 E(BOND)=2113.248 E(ANGL)=1757.350 | | E(DIHE)=4188.563 E(IMPR)=399.990 E(VDW )=969.721 E(ELEC)=-28734.406 | | E(HARM)=0.000 E(CDIH)=14.106 E(NCS )=0.000 E(NOE )=110.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13750.256 E(kin)=5480.144 temperature=249.795 | | Etotal =-19230.400 grad(E)=24.875 E(BOND)=2089.060 E(ANGL)=1707.709 | | E(DIHE)=4175.971 E(IMPR)=408.933 E(VDW )=987.464 E(ELEC)=-28722.186 | | E(HARM)=0.000 E(CDIH)=12.516 E(NCS )=0.000 E(NOE )=110.132 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.105 E(kin)=20.198 temperature=0.921 | | Etotal =27.137 grad(E)=0.101 E(BOND)=24.804 E(ANGL)=21.883 | | E(DIHE)=6.893 E(IMPR)=14.381 E(VDW )=28.122 E(ELEC)=43.698 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=6.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13571.903 E(kin)=5520.242 temperature=251.622 | | Etotal =-19092.145 grad(E)=25.082 E(BOND)=2103.623 E(ANGL)=1727.434 | | E(DIHE)=4170.476 E(IMPR)=415.920 E(VDW )=991.272 E(ELEC)=-28620.666 | | E(HARM)=0.000 E(CDIH)=13.394 E(NCS )=0.000 E(NOE )=106.402 | | 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 150 steps ----------------------- | E(kin)+E(total)=240.269 E(kin)=55.579 temperature=2.533 | | Etotal =196.907 grad(E)=0.322 E(BOND)=40.093 E(ANGL)=42.370 | | E(DIHE)=11.034 E(IMPR)=25.464 E(VDW )=31.822 E(ELEC)=144.751 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=7.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1003682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13814.870 E(kin)=5515.450 temperature=251.404 | | Etotal =-19330.319 grad(E)=24.719 E(BOND)=2099.245 E(ANGL)=1709.530 | | E(DIHE)=4168.010 E(IMPR)=388.020 E(VDW )=1025.439 E(ELEC)=-28846.142 | | E(HARM)=0.000 E(CDIH)=17.956 E(NCS )=0.000 E(NOE )=107.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13778.707 E(kin)=5497.818 temperature=250.600 | | Etotal =-19276.526 grad(E)=24.823 E(BOND)=2091.222 E(ANGL)=1707.706 | | E(DIHE)=4169.643 E(IMPR)=400.334 E(VDW )=1044.138 E(ELEC)=-28809.254 | | E(HARM)=0.000 E(CDIH)=13.441 E(NCS )=0.000 E(NOE )=106.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.099 E(kin)=26.042 temperature=1.187 | | Etotal =43.053 grad(E)=0.185 E(BOND)=28.698 E(ANGL)=20.061 | | E(DIHE)=12.469 E(IMPR)=13.578 E(VDW )=28.936 E(ELEC)=31.803 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=4.645 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13623.604 E(kin)=5514.636 temperature=251.367 | | Etotal =-19138.240 grad(E)=25.017 E(BOND)=2100.523 E(ANGL)=1722.502 | | E(DIHE)=4170.267 E(IMPR)=412.024 E(VDW )=1004.488 E(ELEC)=-28667.813 | | E(HARM)=0.000 E(CDIH)=13.406 E(NCS )=0.000 E(NOE )=106.363 | | 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 200 steps ----------------------- | E(kin)+E(total)=227.416 E(kin)=50.800 temperature=2.316 | | Etotal =189.518 grad(E)=0.314 E(BOND)=37.951 E(ANGL)=38.987 | | E(DIHE)=11.415 E(IMPR)=24.041 E(VDW )=38.637 E(ELEC)=150.453 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=6.914 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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 7360 SELRPN: 1477 atoms have been selected out of 7360 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 7360 SELRPN: 1477 atoms have been selected out of 7360 SELRPN: 1477 atoms have been selected out of 7360 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 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 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 170 atoms have been selected out of 7360 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 velocity [A/ps] : -0.00554 -0.01256 0.01609 ang. mom. [amu A/ps] : -50560.01703 -48673.06036 -46075.11323 kin. ener. [Kcal/mol] : 0.19676 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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)=-14236.894 E(kin)=4942.027 temperature=225.266 | | Etotal =-19178.921 grad(E)=25.272 E(BOND)=2062.958 E(ANGL)=1768.390 | | E(DIHE)=4168.010 E(IMPR)=516.846 E(VDW )=1025.439 E(ELEC)=-28846.142 | | E(HARM)=0.000 E(CDIH)=17.956 E(NCS )=0.000 E(NOE )=107.622 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1006786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14942.585 E(kin)=4968.501 temperature=226.473 | | Etotal =-19911.086 grad(E)=23.948 E(BOND)=1982.240 E(ANGL)=1532.555 | | E(DIHE)=4190.580 E(IMPR)=369.181 E(VDW )=1037.363 E(ELEC)=-29147.927 | | E(HARM)=0.000 E(CDIH)=10.757 E(NCS )=0.000 E(NOE )=114.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14679.046 E(kin)=5022.331 temperature=228.927 | | Etotal =-19701.377 grad(E)=24.228 E(BOND)=2009.099 E(ANGL)=1587.865 | | E(DIHE)=4174.919 E(IMPR)=400.351 E(VDW )=1008.921 E(ELEC)=-28999.084 | | E(HARM)=0.000 E(CDIH)=11.551 E(NCS )=0.000 E(NOE )=105.000 | | 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)=223.401 E(kin)=53.091 temperature=2.420 | | Etotal =189.387 grad(E)=0.347 E(BOND)=34.351 E(ANGL)=45.709 | | E(DIHE)=14.526 E(IMPR)=23.926 E(VDW )=15.839 E(ELEC)=126.421 | | E(HARM)=0.000 E(CDIH)=3.053 E(NCS )=0.000 E(NOE )=5.318 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1008053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15065.168 E(kin)=4958.226 temperature=226.005 | | Etotal =-20023.394 grad(E)=23.659 E(BOND)=1965.197 E(ANGL)=1526.111 | | E(DIHE)=4182.021 E(IMPR)=337.658 E(VDW )=1224.617 E(ELEC)=-29369.073 | | E(HARM)=0.000 E(CDIH)=6.709 E(NCS )=0.000 E(NOE )=103.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15033.460 E(kin)=4950.894 temperature=225.671 | | Etotal =-19984.354 grad(E)=23.824 E(BOND)=1972.255 E(ANGL)=1544.483 | | E(DIHE)=4189.644 E(IMPR)=364.038 E(VDW )=1102.431 E(ELEC)=-29272.055 | | E(HARM)=0.000 E(CDIH)=11.209 E(NCS )=0.000 E(NOE )=103.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.615 E(kin)=36.231 temperature=1.651 | | Etotal =52.425 grad(E)=0.164 E(BOND)=30.924 E(ANGL)=20.336 | | E(DIHE)=9.583 E(IMPR)=14.424 E(VDW )=77.293 E(ELEC)=81.942 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=6.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14856.253 E(kin)=4986.612 temperature=227.299 | | Etotal =-19842.865 grad(E)=24.026 E(BOND)=1990.677 E(ANGL)=1566.174 | | E(DIHE)=4182.281 E(IMPR)=382.195 E(VDW )=1055.676 E(ELEC)=-29135.569 | | E(HARM)=0.000 E(CDIH)=11.380 E(NCS )=0.000 E(NOE )=104.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=239.973 E(kin)=57.806 temperature=2.635 | | Etotal =198.310 grad(E)=0.338 E(BOND)=37.517 E(ANGL)=41.496 | | E(DIHE)=14.340 E(IMPR)=26.831 E(VDW )=72.791 E(ELEC)=173.138 | | E(HARM)=0.000 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=5.872 | | 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 1010752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15116.127 E(kin)=4964.431 temperature=226.288 | | Etotal =-20080.558 grad(E)=23.748 E(BOND)=1960.990 E(ANGL)=1527.980 | | E(DIHE)=4172.957 E(IMPR)=369.400 E(VDW )=1207.133 E(ELEC)=-29434.259 | | E(HARM)=0.000 E(CDIH)=13.531 E(NCS )=0.000 E(NOE )=101.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15066.872 E(kin)=4943.047 temperature=225.313 | | Etotal =-20009.919 grad(E)=23.804 E(BOND)=1979.142 E(ANGL)=1553.122 | | E(DIHE)=4173.065 E(IMPR)=365.007 E(VDW )=1221.865 E(ELEC)=-29418.163 | | E(HARM)=0.000 E(CDIH)=12.729 E(NCS )=0.000 E(NOE )=103.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.862 E(kin)=29.099 temperature=1.326 | | Etotal =39.640 grad(E)=0.092 E(BOND)=26.842 E(ANGL)=19.620 | | E(DIHE)=5.404 E(IMPR)=7.706 E(VDW )=10.851 E(ELEC)=30.785 | | E(HARM)=0.000 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=6.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14926.459 E(kin)=4972.091 temperature=226.637 | | Etotal =-19898.550 grad(E)=23.952 E(BOND)=1986.832 E(ANGL)=1561.823 | | E(DIHE)=4179.209 E(IMPR)=376.466 E(VDW )=1111.072 E(ELEC)=-29229.767 | | E(HARM)=0.000 E(CDIH)=11.830 E(NCS )=0.000 E(NOE )=103.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=220.054 E(kin)=54.145 temperature=2.468 | | Etotal =181.503 grad(E)=0.300 E(BOND)=34.757 E(ANGL)=36.251 | | E(DIHE)=12.872 E(IMPR)=23.778 E(VDW )=98.535 E(ELEC)=195.056 | | E(HARM)=0.000 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=5.951 | | 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 1014432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15149.239 E(kin)=4935.947 temperature=224.989 | | Etotal =-20085.186 grad(E)=23.796 E(BOND)=1981.494 E(ANGL)=1534.167 | | E(DIHE)=4141.020 E(IMPR)=373.042 E(VDW )=1174.854 E(ELEC)=-29410.402 | | E(HARM)=0.000 E(CDIH)=14.985 E(NCS )=0.000 E(NOE )=105.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15167.645 E(kin)=4939.600 temperature=225.156 | | Etotal =-20107.245 grad(E)=23.688 E(BOND)=1963.418 E(ANGL)=1549.085 | | E(DIHE)=4159.846 E(IMPR)=368.102 E(VDW )=1199.240 E(ELEC)=-29460.300 | | E(HARM)=0.000 E(CDIH)=12.826 E(NCS )=0.000 E(NOE )=100.538 | | 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)=35.515 E(kin)=37.115 temperature=1.692 | | Etotal =45.427 grad(E)=0.104 E(BOND)=26.541 E(ANGL)=21.891 | | E(DIHE)=11.572 E(IMPR)=12.954 E(VDW )=16.756 E(ELEC)=51.414 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=6.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14986.756 E(kin)=4963.968 temperature=226.267 | | Etotal =-19950.724 grad(E)=23.886 E(BOND)=1980.978 E(ANGL)=1558.639 | | E(DIHE)=4174.368 E(IMPR)=374.375 E(VDW )=1133.114 E(ELEC)=-29287.400 | | E(HARM)=0.000 E(CDIH)=12.079 E(NCS )=0.000 E(NOE )=103.123 | | 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)=218.037 E(kin)=52.355 temperature=2.386 | | Etotal =182.729 grad(E)=0.289 E(BOND)=34.423 E(ANGL)=33.702 | | E(DIHE)=15.101 E(IMPR)=21.889 E(VDW )=93.859 E(ELEC)=197.891 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=6.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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 7360 SELRPN: 1477 atoms have been selected out of 7360 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 7360 SELRPN: 1477 atoms have been selected out of 7360 SELRPN: 1477 atoms have been selected out of 7360 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 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 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 170 atoms have been selected out of 7360 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 velocity [A/ps] : -0.00409 0.00495 -0.01832 ang. mom. [amu A/ps] : 196006.39635 574.52823 48117.52132 kin. ener. [Kcal/mol] : 0.16576 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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)=-15584.658 E(kin)=4451.820 temperature=202.922 | | Etotal =-20036.478 grad(E)=23.934 E(BOND)=1945.753 E(ANGL)=1590.401 | | E(DIHE)=4141.020 E(IMPR)=401.257 E(VDW )=1174.854 E(ELEC)=-29410.402 | | E(HARM)=0.000 E(CDIH)=14.985 E(NCS )=0.000 E(NOE )=105.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1016426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16207.688 E(kin)=4398.603 temperature=200.496 | | Etotal =-20606.291 grad(E)=23.094 E(BOND)=1884.101 E(ANGL)=1430.950 | | E(DIHE)=4161.292 E(IMPR)=356.329 E(VDW )=1192.363 E(ELEC)=-29750.360 | | E(HARM)=0.000 E(CDIH)=9.555 E(NCS )=0.000 E(NOE )=109.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15984.382 E(kin)=4463.246 temperature=203.443 | | Etotal =-20447.628 grad(E)=23.065 E(BOND)=1892.512 E(ANGL)=1474.834 | | E(DIHE)=4147.142 E(IMPR)=358.699 E(VDW )=1124.615 E(ELEC)=-29562.565 | | E(HARM)=0.000 E(CDIH)=13.336 E(NCS )=0.000 E(NOE )=103.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=184.184 E(kin)=46.442 temperature=2.117 | | Etotal =150.097 grad(E)=0.352 E(BOND)=27.779 E(ANGL)=42.264 | | E(DIHE)=6.801 E(IMPR)=14.708 E(VDW )=37.509 E(ELEC)=123.364 | | E(HARM)=0.000 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=7.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1015934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16396.075 E(kin)=4420.921 temperature=201.513 | | Etotal =-20816.996 grad(E)=22.444 E(BOND)=1858.185 E(ANGL)=1404.795 | | E(DIHE)=4195.626 E(IMPR)=332.374 E(VDW )=1258.702 E(ELEC)=-29980.854 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=108.866 | | 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)=-16331.384 E(kin)=4410.681 temperature=201.047 | | Etotal =-20742.065 grad(E)=22.602 E(BOND)=1868.175 E(ANGL)=1417.119 | | E(DIHE)=4171.853 E(IMPR)=344.432 E(VDW )=1233.639 E(ELEC)=-29892.727 | | E(HARM)=0.000 E(CDIH)=11.757 E(NCS )=0.000 E(NOE )=103.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.207 E(kin)=20.549 temperature=0.937 | | Etotal =49.232 grad(E)=0.168 E(BOND)=28.247 E(ANGL)=21.554 | | E(DIHE)=7.500 E(IMPR)=9.096 E(VDW )=21.163 E(ELEC)=75.683 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=3.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16157.883 E(kin)=4436.964 temperature=202.245 | | Etotal =-20594.846 grad(E)=22.833 E(BOND)=1880.344 E(ANGL)=1445.976 | | E(DIHE)=4159.498 E(IMPR)=351.565 E(VDW )=1179.127 E(ELEC)=-29727.646 | | E(HARM)=0.000 E(CDIH)=12.546 E(NCS )=0.000 E(NOE )=103.743 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=220.554 E(kin)=44.501 temperature=2.028 | | Etotal =184.796 grad(E)=0.360 E(BOND)=30.543 E(ANGL)=44.251 | | E(DIHE)=14.280 E(IMPR)=14.157 E(VDW )=62.442 E(ELEC)=194.229 | | E(HARM)=0.000 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=5.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1017269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16490.167 E(kin)=4400.877 temperature=200.600 | | Etotal =-20891.045 grad(E)=22.407 E(BOND)=1874.723 E(ANGL)=1390.068 | | E(DIHE)=4160.953 E(IMPR)=328.373 E(VDW )=1311.396 E(ELEC)=-30090.224 | | E(HARM)=0.000 E(CDIH)=14.473 E(NCS )=0.000 E(NOE )=119.193 | | 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)=-16453.452 E(kin)=4398.795 temperature=200.505 | | Etotal =-20852.248 grad(E)=22.423 E(BOND)=1849.757 E(ANGL)=1402.494 | | E(DIHE)=4175.775 E(IMPR)=331.520 E(VDW )=1309.133 E(ELEC)=-30037.508 | | E(HARM)=0.000 E(CDIH)=11.976 E(NCS )=0.000 E(NOE )=104.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.720 E(kin)=18.336 temperature=0.836 | | Etotal =32.225 grad(E)=0.122 E(BOND)=31.409 E(ANGL)=21.201 | | E(DIHE)=8.502 E(IMPR)=10.480 E(VDW )=24.925 E(ELEC)=54.944 | | E(HARM)=0.000 E(CDIH)=2.598 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16256.406 E(kin)=4424.241 temperature=201.665 | | Etotal =-20680.647 grad(E)=22.697 E(BOND)=1870.148 E(ANGL)=1431.482 | | E(DIHE)=4164.923 E(IMPR)=344.884 E(VDW )=1222.462 E(ELEC)=-29830.933 | | E(HARM)=0.000 E(CDIH)=12.356 E(NCS )=0.000 E(NOE )=104.030 | | 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 150 steps ----------------------- | E(kin)+E(total)=228.336 E(kin)=41.905 temperature=1.910 | | Etotal =194.515 grad(E)=0.359 E(BOND)=34.039 E(ANGL)=43.306 | | E(DIHE)=14.796 E(IMPR)=16.109 E(VDW )=81.008 E(ELEC)=217.928 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=6.484 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1018375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16479.987 E(kin)=4395.961 temperature=200.376 | | Etotal =-20875.947 grad(E)=22.562 E(BOND)=1809.200 E(ANGL)=1416.817 | | E(DIHE)=4149.797 E(IMPR)=338.465 E(VDW )=1419.891 E(ELEC)=-30120.364 | | E(HARM)=0.000 E(CDIH)=12.311 E(NCS )=0.000 E(NOE )=97.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16513.188 E(kin)=4386.880 temperature=199.962 | | Etotal =-20900.068 grad(E)=22.325 E(BOND)=1858.778 E(ANGL)=1417.535 | | E(DIHE)=4145.280 E(IMPR)=337.087 E(VDW )=1364.739 E(ELEC)=-30133.799 | | E(HARM)=0.000 E(CDIH)=12.130 E(NCS )=0.000 E(NOE )=98.183 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.732 E(kin)=21.510 temperature=0.980 | | Etotal =25.152 grad(E)=0.161 E(BOND)=33.590 E(ANGL)=23.608 | | E(DIHE)=5.208 E(IMPR)=8.784 E(VDW )=37.947 E(ELEC)=48.084 | | E(HARM)=0.000 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=5.677 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16320.602 E(kin)=4414.901 temperature=201.239 | | Etotal =-20735.502 grad(E)=22.604 E(BOND)=1867.305 E(ANGL)=1427.995 | | E(DIHE)=4160.013 E(IMPR)=342.934 E(VDW )=1258.032 E(ELEC)=-29906.650 | | E(HARM)=0.000 E(CDIH)=12.300 E(NCS )=0.000 E(NOE )=102.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=226.951 E(kin)=41.163 temperature=1.876 | | Etotal =193.810 grad(E)=0.359 E(BOND)=34.282 E(ANGL)=39.779 | | E(DIHE)=15.599 E(IMPR)=15.011 E(VDW )=95.274 E(ELEC)=231.077 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=6.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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 7360 SELRPN: 1477 atoms have been selected out of 7360 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 7360 SELRPN: 1477 atoms have been selected out of 7360 SELRPN: 1477 atoms have been selected out of 7360 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 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 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 170 atoms have been selected out of 7360 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 velocity [A/ps] : 0.02821 -0.01161 -0.03591 ang. mom. [amu A/ps] :-267306.90303 -10979.68092 164924.83505 kin. ener. [Kcal/mol] : 0.97637 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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)=-17037.887 E(kin)=3803.127 temperature=173.353 | | Etotal =-20841.014 grad(E)=22.634 E(BOND)=1779.431 E(ANGL)=1468.383 | | E(DIHE)=4149.797 E(IMPR)=351.602 E(VDW )=1419.891 E(ELEC)=-30120.364 | | E(HARM)=0.000 E(CDIH)=12.311 E(NCS )=0.000 E(NOE )=97.935 | | 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 1019944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17593.289 E(kin)=3833.713 temperature=174.747 | | Etotal =-21427.003 grad(E)=21.545 E(BOND)=1725.030 E(ANGL)=1310.674 | | E(DIHE)=4156.859 E(IMPR)=331.936 E(VDW )=1333.201 E(ELEC)=-30403.723 | | E(HARM)=0.000 E(CDIH)=11.184 E(NCS )=0.000 E(NOE )=107.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17375.533 E(kin)=3907.722 temperature=178.121 | | Etotal =-21283.255 grad(E)=21.632 E(BOND)=1760.729 E(ANGL)=1338.869 | | E(DIHE)=4149.194 E(IMPR)=322.453 E(VDW )=1352.011 E(ELEC)=-30318.793 | | E(HARM)=0.000 E(CDIH)=11.714 E(NCS )=0.000 E(NOE )=100.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.533 E(kin)=43.552 temperature=1.985 | | Etotal =161.669 grad(E)=0.339 E(BOND)=34.424 E(ANGL)=41.634 | | E(DIHE)=7.324 E(IMPR)=12.948 E(VDW )=31.068 E(ELEC)=86.595 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=3.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1020489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17749.207 E(kin)=3810.908 temperature=173.708 | | Etotal =-21560.115 grad(E)=21.177 E(BOND)=1717.964 E(ANGL)=1302.820 | | E(DIHE)=4181.024 E(IMPR)=316.227 E(VDW )=1405.695 E(ELEC)=-30593.272 | | E(HARM)=0.000 E(CDIH)=8.624 E(NCS )=0.000 E(NOE )=100.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17682.968 E(kin)=3856.986 temperature=175.808 | | Etotal =-21539.954 grad(E)=21.204 E(BOND)=1722.460 E(ANGL)=1291.040 | | E(DIHE)=4170.761 E(IMPR)=307.978 E(VDW )=1377.736 E(ELEC)=-30518.897 | | E(HARM)=0.000 E(CDIH)=11.309 E(NCS )=0.000 E(NOE )=97.660 | | 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)=49.607 E(kin)=27.426 temperature=1.250 | | Etotal =51.356 grad(E)=0.204 E(BOND)=30.705 E(ANGL)=19.489 | | E(DIHE)=8.177 E(IMPR)=8.172 E(VDW )=21.355 E(ELEC)=56.092 | | E(HARM)=0.000 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=4.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17529.250 E(kin)=3882.354 temperature=176.965 | | Etotal =-21411.604 grad(E)=21.418 E(BOND)=1741.594 E(ANGL)=1314.954 | | E(DIHE)=4159.978 E(IMPR)=315.215 E(VDW )=1364.874 E(ELEC)=-30418.845 | | E(HARM)=0.000 E(CDIH)=11.511 E(NCS )=0.000 E(NOE )=99.115 | | 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 100 steps ----------------------- | E(kin)+E(total)=204.210 E(kin)=44.362 temperature=2.022 | | Etotal =175.673 grad(E)=0.352 E(BOND)=37.816 E(ANGL)=40.355 | | E(DIHE)=13.287 E(IMPR)=13.023 E(VDW )=29.599 E(ELEC)=123.826 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=4.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1021404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17718.746 E(kin)=3853.092 temperature=175.631 | | Etotal =-21571.838 grad(E)=21.124 E(BOND)=1709.128 E(ANGL)=1296.358 | | E(DIHE)=4161.580 E(IMPR)=308.558 E(VDW )=1427.254 E(ELEC)=-30587.121 | | E(HARM)=0.000 E(CDIH)=9.036 E(NCS )=0.000 E(NOE )=103.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17720.805 E(kin)=3836.687 temperature=174.883 | | Etotal =-21557.491 grad(E)=21.162 E(BOND)=1727.428 E(ANGL)=1289.500 | | E(DIHE)=4173.092 E(IMPR)=308.311 E(VDW )=1432.571 E(ELEC)=-30598.689 | | E(HARM)=0.000 E(CDIH)=11.608 E(NCS )=0.000 E(NOE )=98.688 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.846 E(kin)=18.461 temperature=0.841 | | Etotal =22.683 grad(E)=0.109 E(BOND)=24.421 E(ANGL)=18.615 | | E(DIHE)=7.335 E(IMPR)=6.814 E(VDW )=11.931 E(ELEC)=28.581 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=4.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17593.102 E(kin)=3867.131 temperature=176.271 | | Etotal =-21460.233 grad(E)=21.333 E(BOND)=1736.872 E(ANGL)=1306.470 | | E(DIHE)=4164.349 E(IMPR)=312.914 E(VDW )=1387.439 E(ELEC)=-30478.793 | | E(HARM)=0.000 E(CDIH)=11.544 E(NCS )=0.000 E(NOE )=98.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=189.868 E(kin)=43.463 temperature=1.981 | | Etotal =159.609 grad(E)=0.318 E(BOND)=34.594 E(ANGL)=36.676 | | E(DIHE)=13.185 E(IMPR)=11.796 E(VDW )=40.620 E(ELEC)=132.973 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=4.489 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1022625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17739.573 E(kin)=3868.359 temperature=176.327 | | Etotal =-21607.932 grad(E)=21.207 E(BOND)=1710.437 E(ANGL)=1303.274 | | E(DIHE)=4131.621 E(IMPR)=306.469 E(VDW )=1454.263 E(ELEC)=-30630.355 | | E(HARM)=0.000 E(CDIH)=14.591 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)=-17718.577 E(kin)=3842.339 temperature=175.141 | | Etotal =-21560.916 grad(E)=21.176 E(BOND)=1726.875 E(ANGL)=1297.706 | | E(DIHE)=4144.750 E(IMPR)=309.190 E(VDW )=1436.460 E(ELEC)=-30586.244 | | E(HARM)=0.000 E(CDIH)=10.586 E(NCS )=0.000 E(NOE )=99.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.734 E(kin)=18.060 temperature=0.823 | | Etotal =21.503 grad(E)=0.115 E(BOND)=24.247 E(ANGL)=12.949 | | E(DIHE)=9.558 E(IMPR)=6.950 E(VDW )=8.457 E(ELEC)=23.070 | | E(HARM)=0.000 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=5.905 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17624.471 E(kin)=3860.933 temperature=175.988 | | Etotal =-21485.404 grad(E)=21.294 E(BOND)=1734.373 E(ANGL)=1304.279 | | E(DIHE)=4159.449 E(IMPR)=311.983 E(VDW )=1399.695 E(ELEC)=-30505.656 | | E(HARM)=0.000 E(CDIH)=11.304 E(NCS )=0.000 E(NOE )=99.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.229 E(kin)=40.169 temperature=1.831 | | Etotal =145.336 grad(E)=0.289 E(BOND)=32.608 E(ANGL)=32.637 | | E(DIHE)=15.008 E(IMPR)=10.910 E(VDW )=41.303 E(ELEC)=124.736 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=4.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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 7360 SELRPN: 1477 atoms have been selected out of 7360 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 7360 SELRPN: 1477 atoms have been selected out of 7360 SELRPN: 1477 atoms have been selected out of 7360 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 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 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 170 atoms have been selected out of 7360 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 velocity [A/ps] : 0.00457 0.01428 -0.02745 ang. mom. [amu A/ps] : -36329.26900 105255.64556 71900.01724 kin. ener. [Kcal/mol] : 0.43034 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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)=-18300.665 E(kin)=3261.619 temperature=148.670 | | Etotal =-21562.284 grad(E)=21.370 E(BOND)=1695.635 E(ANGL)=1351.929 | | E(DIHE)=4131.621 E(IMPR)=318.264 E(VDW )=1454.263 E(ELEC)=-30630.355 | | E(HARM)=0.000 E(CDIH)=14.591 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 | ------------------------------------------------------------------------------- NBONDS: found 1024570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18854.703 E(kin)=3317.924 temperature=151.237 | | Etotal =-22172.627 grad(E)=19.895 E(BOND)=1622.327 E(ANGL)=1186.748 | | E(DIHE)=4169.137 E(IMPR)=266.256 E(VDW )=1412.974 E(ELEC)=-30941.245 | | E(HARM)=0.000 E(CDIH)=10.990 E(NCS )=0.000 E(NOE )=100.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18624.281 E(kin)=3358.741 temperature=153.097 | | Etotal =-21983.022 grad(E)=20.209 E(BOND)=1624.655 E(ANGL)=1209.536 | | E(DIHE)=4155.381 E(IMPR)=281.754 E(VDW )=1389.312 E(ELEC)=-30754.708 | | E(HARM)=0.000 E(CDIH)=11.128 E(NCS )=0.000 E(NOE )=99.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.879 E(kin)=34.160 temperature=1.557 | | Etotal =151.632 grad(E)=0.337 E(BOND)=26.027 E(ANGL)=41.411 | | E(DIHE)=10.949 E(IMPR)=8.607 E(VDW )=23.911 E(ELEC)=92.192 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=2.582 | | 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 1025033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18953.697 E(kin)=3296.793 temperature=150.274 | | Etotal =-22250.489 grad(E)=19.535 E(BOND)=1597.521 E(ANGL)=1145.614 | | E(DIHE)=4171.356 E(IMPR)=279.598 E(VDW )=1479.473 E(ELEC)=-31027.274 | | E(HARM)=0.000 E(CDIH)=10.212 E(NCS )=0.000 E(NOE )=93.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18927.398 E(kin)=3301.842 temperature=150.504 | | Etotal =-22229.240 grad(E)=19.773 E(BOND)=1596.112 E(ANGL)=1168.866 | | E(DIHE)=4173.154 E(IMPR)=265.184 E(VDW )=1452.498 E(ELEC)=-30995.854 | | E(HARM)=0.000 E(CDIH)=11.252 E(NCS )=0.000 E(NOE )=99.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.963 E(kin)=22.676 temperature=1.034 | | Etotal =23.766 grad(E)=0.201 E(BOND)=22.541 E(ANGL)=17.940 | | E(DIHE)=6.451 E(IMPR)=9.989 E(VDW )=22.033 E(ELEC)=33.349 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=2.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18775.840 E(kin)=3330.292 temperature=151.801 | | Etotal =-22106.131 grad(E)=19.991 E(BOND)=1610.383 E(ANGL)=1189.201 | | E(DIHE)=4164.267 E(IMPR)=273.469 E(VDW )=1420.905 E(ELEC)=-30875.281 | | E(HARM)=0.000 E(CDIH)=11.190 E(NCS )=0.000 E(NOE )=99.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=194.130 E(kin)=40.619 temperature=1.852 | | Etotal =164.117 grad(E)=0.353 E(BOND)=28.221 E(ANGL)=37.840 | | E(DIHE)=12.638 E(IMPR)=12.473 E(VDW )=39.073 E(ELEC)=139.082 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=2.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1026744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18954.654 E(kin)=3340.378 temperature=152.260 | | Etotal =-22295.032 grad(E)=19.664 E(BOND)=1594.755 E(ANGL)=1135.615 | | E(DIHE)=4167.586 E(IMPR)=254.542 E(VDW )=1510.662 E(ELEC)=-31061.834 | | E(HARM)=0.000 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=96.716 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18953.132 E(kin)=3292.349 temperature=150.071 | | Etotal =-22245.482 grad(E)=19.752 E(BOND)=1595.806 E(ANGL)=1154.349 | | E(DIHE)=4162.822 E(IMPR)=270.826 E(VDW )=1495.433 E(ELEC)=-31035.227 | | E(HARM)=0.000 E(CDIH)=11.383 E(NCS )=0.000 E(NOE )=99.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.612 E(kin)=16.207 temperature=0.739 | | Etotal =16.436 grad(E)=0.104 E(BOND)=21.123 E(ANGL)=17.832 | | E(DIHE)=5.964 E(IMPR)=9.035 E(VDW )=15.240 E(ELEC)=26.681 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=5.587 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18834.937 E(kin)=3317.644 temperature=151.224 | | Etotal =-22152.581 grad(E)=19.911 E(BOND)=1605.524 E(ANGL)=1177.584 | | E(DIHE)=4163.786 E(IMPR)=272.588 E(VDW )=1445.747 E(ELEC)=-30928.596 | | E(HARM)=0.000 E(CDIH)=11.254 E(NCS )=0.000 E(NOE )=99.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.211 E(kin)=38.826 temperature=1.770 | | Etotal =149.538 grad(E)=0.315 E(BOND)=26.961 E(ANGL)=36.476 | | E(DIHE)=10.900 E(IMPR)=11.510 E(VDW )=48.265 E(ELEC)=137.179 | | E(HARM)=0.000 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=3.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1028459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18988.577 E(kin)=3292.581 temperature=150.082 | | Etotal =-22281.158 grad(E)=19.779 E(BOND)=1600.276 E(ANGL)=1158.241 | | E(DIHE)=4159.994 E(IMPR)=283.279 E(VDW )=1527.714 E(ELEC)=-31119.036 | | E(HARM)=0.000 E(CDIH)=12.898 E(NCS )=0.000 E(NOE )=95.476 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18989.159 E(kin)=3293.979 temperature=150.145 | | Etotal =-22283.138 grad(E)=19.704 E(BOND)=1590.195 E(ANGL)=1161.334 | | E(DIHE)=4157.672 E(IMPR)=267.552 E(VDW )=1500.428 E(ELEC)=-31063.310 | | E(HARM)=0.000 E(CDIH)=11.354 E(NCS )=0.000 E(NOE )=91.636 | | 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)=9.129 E(kin)=16.670 temperature=0.760 | | Etotal =15.093 grad(E)=0.096 E(BOND)=22.331 E(ANGL)=18.482 | | E(DIHE)=4.718 E(IMPR)=8.719 E(VDW )=23.311 E(ELEC)=39.339 | | E(HARM)=0.000 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=3.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18873.493 E(kin)=3311.728 temperature=150.954 | | Etotal =-22185.221 grad(E)=19.860 E(BOND)=1601.692 E(ANGL)=1173.521 | | E(DIHE)=4162.257 E(IMPR)=271.329 E(VDW )=1459.418 E(ELEC)=-30962.275 | | E(HARM)=0.000 E(CDIH)=11.279 E(NCS )=0.000 E(NOE )=97.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.020 E(kin)=36.126 temperature=1.647 | | Etotal =141.506 grad(E)=0.291 E(BOND)=26.719 E(ANGL)=33.656 | | E(DIHE)=10.083 E(IMPR)=11.096 E(VDW )=49.433 E(ELEC)=133.803 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=5.105 | | 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] : 29.76383 3.70401 -12.11292 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 7360 SELRPN: 1477 atoms have been selected out of 7360 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 7360 SELRPN: 1477 atoms have been selected out of 7360 SELRPN: 1477 atoms have been selected out of 7360 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 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 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 170 atoms have been selected out of 7360 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 velocity [A/ps] : -0.01666 -0.01785 -0.01104 ang. mom. [amu A/ps] : -62903.93839 101600.02404 -35160.64125 kin. ener. [Kcal/mol] : 0.31572 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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)=-19488.485 E(kin)=2740.702 temperature=124.926 | | Etotal =-22229.187 grad(E)=19.990 E(BOND)=1600.276 E(ANGL)=1203.161 | | E(DIHE)=4159.994 E(IMPR)=290.330 E(VDW )=1527.714 E(ELEC)=-31119.036 | | E(HARM)=0.000 E(CDIH)=12.898 E(NCS )=0.000 E(NOE )=95.476 | | 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 1030774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20110.425 E(kin)=2781.190 temperature=126.772 | | Etotal =-22891.616 grad(E)=18.227 E(BOND)=1484.058 E(ANGL)=1010.616 | | E(DIHE)=4161.540 E(IMPR)=235.653 E(VDW )=1560.119 E(ELEC)=-31446.134 | | E(HARM)=0.000 E(CDIH)=8.429 E(NCS )=0.000 E(NOE )=94.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19864.846 E(kin)=2818.462 temperature=128.471 | | Etotal =-22683.308 grad(E)=18.751 E(BOND)=1509.079 E(ANGL)=1060.084 | | E(DIHE)=4160.503 E(IMPR)=253.502 E(VDW )=1538.101 E(ELEC)=-31301.262 | | E(HARM)=0.000 E(CDIH)=8.777 E(NCS )=0.000 E(NOE )=87.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=188.827 E(kin)=36.146 temperature=1.648 | | Etotal =161.941 grad(E)=0.357 E(BOND)=27.627 E(ANGL)=37.061 | | E(DIHE)=6.609 E(IMPR)=13.469 E(VDW )=14.896 E(ELEC)=104.465 | | E(HARM)=0.000 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=2.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1031292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20219.862 E(kin)=2727.958 temperature=124.345 | | Etotal =-22947.820 grad(E)=18.026 E(BOND)=1484.041 E(ANGL)=1023.301 | | E(DIHE)=4154.886 E(IMPR)=249.786 E(VDW )=1564.699 E(ELEC)=-31531.377 | | E(HARM)=0.000 E(CDIH)=10.427 E(NCS )=0.000 E(NOE )=96.417 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20159.300 E(kin)=2754.058 temperature=125.535 | | Etotal =-22913.358 grad(E)=18.274 E(BOND)=1476.587 E(ANGL)=1008.818 | | E(DIHE)=4154.964 E(IMPR)=251.019 E(VDW )=1595.777 E(ELEC)=-31505.179 | | E(HARM)=0.000 E(CDIH)=10.652 E(NCS )=0.000 E(NOE )=94.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.679 E(kin)=16.284 temperature=0.742 | | Etotal =33.721 grad(E)=0.151 E(BOND)=16.017 E(ANGL)=20.467 | | E(DIHE)=6.569 E(IMPR)=6.385 E(VDW )=23.878 E(ELEC)=39.819 | | E(HARM)=0.000 E(CDIH)=2.122 E(NCS )=0.000 E(NOE )=3.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20012.073 E(kin)=2786.260 temperature=127.003 | | Etotal =-22798.333 grad(E)=18.513 E(BOND)=1492.833 E(ANGL)=1034.451 | | E(DIHE)=4157.733 E(IMPR)=252.260 E(VDW )=1566.939 E(ELEC)=-31403.221 | | E(HARM)=0.000 E(CDIH)=9.714 E(NCS )=0.000 E(NOE )=90.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=199.717 E(kin)=42.695 temperature=1.946 | | Etotal =164.048 grad(E)=0.363 E(BOND)=27.818 E(ANGL)=39.411 | | E(DIHE)=7.148 E(IMPR)=10.613 E(VDW )=35.038 E(ELEC)=129.015 | | E(HARM)=0.000 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=4.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1033371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20185.513 E(kin)=2749.302 temperature=125.318 | | Etotal =-22934.814 grad(E)=18.275 E(BOND)=1484.697 E(ANGL)=1002.214 | | E(DIHE)=4161.115 E(IMPR)=255.334 E(VDW )=1605.151 E(ELEC)=-31542.462 | | E(HARM)=0.000 E(CDIH)=11.176 E(NCS )=0.000 E(NOE )=87.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20194.920 E(kin)=2739.002 temperature=124.849 | | Etotal =-22933.921 grad(E)=18.231 E(BOND)=1476.703 E(ANGL)=1024.968 | | E(DIHE)=4154.672 E(IMPR)=241.940 E(VDW )=1596.884 E(ELEC)=-31531.388 | | E(HARM)=0.000 E(CDIH)=9.274 E(NCS )=0.000 E(NOE )=93.025 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.977 E(kin)=17.300 temperature=0.789 | | Etotal =17.436 grad(E)=0.168 E(BOND)=25.299 E(ANGL)=25.441 | | E(DIHE)=5.485 E(IMPR)=6.176 E(VDW )=15.966 E(ELEC)=18.681 | | E(HARM)=0.000 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=3.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20073.022 E(kin)=2770.507 temperature=126.285 | | Etotal =-22843.529 grad(E)=18.419 E(BOND)=1487.456 E(ANGL)=1031.290 | | E(DIHE)=4156.713 E(IMPR)=248.820 E(VDW )=1576.921 E(ELEC)=-31445.943 | | E(HARM)=0.000 E(CDIH)=9.568 E(NCS )=0.000 E(NOE )=91.647 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.505 E(kin)=42.559 temperature=1.940 | | Etotal =148.754 grad(E)=0.339 E(BOND)=28.055 E(ANGL)=35.654 | | E(DIHE)=6.795 E(IMPR)=10.558 E(VDW )=33.207 E(ELEC)=121.915 | | E(HARM)=0.000 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=4.464 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1035610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1037026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20195.973 E(kin)=2744.066 temperature=125.079 | | Etotal =-22940.039 grad(E)=18.313 E(BOND)=1467.080 E(ANGL)=1020.216 | | E(DIHE)=4125.392 E(IMPR)=249.282 E(VDW )=1560.940 E(ELEC)=-31463.535 | | E(HARM)=0.000 E(CDIH)=8.664 E(NCS )=0.000 E(NOE )=91.923 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20198.489 E(kin)=2743.616 temperature=125.059 | | Etotal =-22942.105 grad(E)=18.225 E(BOND)=1478.129 E(ANGL)=1022.371 | | E(DIHE)=4146.076 E(IMPR)=248.205 E(VDW )=1565.554 E(ELEC)=-31506.331 | | E(HARM)=0.000 E(CDIH)=8.575 E(NCS )=0.000 E(NOE )=95.316 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.199 E(kin)=15.301 temperature=0.697 | | Etotal =17.582 grad(E)=0.107 E(BOND)=19.972 E(ANGL)=12.167 | | E(DIHE)=13.900 E(IMPR)=8.858 E(VDW )=25.825 E(ELEC)=32.935 | | E(HARM)=0.000 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=3.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20104.389 E(kin)=2763.784 temperature=125.978 | | Etotal =-22868.173 grad(E)=18.370 E(BOND)=1485.124 E(ANGL)=1029.060 | | E(DIHE)=4154.054 E(IMPR)=248.666 E(VDW )=1574.079 E(ELEC)=-31461.040 | | E(HARM)=0.000 E(CDIH)=9.320 E(NCS )=0.000 E(NOE )=92.564 | | 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 200 steps ----------------------- | E(kin)+E(total)=168.862 E(kin)=39.403 temperature=1.796 | | Etotal =135.997 grad(E)=0.310 E(BOND)=26.577 E(ANGL)=31.707 | | E(DIHE)=10.205 E(IMPR)=10.163 E(VDW )=31.906 E(ELEC)=110.011 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=4.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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 7360 SELRPN: 1477 atoms have been selected out of 7360 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 7360 SELRPN: 1477 atoms have been selected out of 7360 SELRPN: 1477 atoms have been selected out of 7360 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 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 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 170 atoms have been selected out of 7360 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 velocity [A/ps] : -0.00850 0.00352 0.00911 ang. mom. [amu A/ps] : 126307.95861 34060.98466 -15916.10396 kin. ener. [Kcal/mol] : 0.07376 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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)=-20710.474 E(kin)=2193.150 temperature=99.968 | | Etotal =-22903.624 grad(E)=18.462 E(BOND)=1467.080 E(ANGL)=1056.631 | | E(DIHE)=4125.392 E(IMPR)=249.282 E(VDW )=1560.940 E(ELEC)=-31463.535 | | E(HARM)=0.000 E(CDIH)=8.664 E(NCS )=0.000 E(NOE )=91.923 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1037215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21283.288 E(kin)=2221.072 temperature=101.240 | | Etotal =-23504.360 grad(E)=16.653 E(BOND)=1358.038 E(ANGL)=883.421 | | E(DIHE)=4155.326 E(IMPR)=217.597 E(VDW )=1577.789 E(ELEC)=-31795.458 | | E(HARM)=0.000 E(CDIH)=6.477 E(NCS )=0.000 E(NOE )=92.451 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-21068.345 E(kin)=2263.677 temperature=103.182 | | Etotal =-23332.023 grad(E)=16.980 E(BOND)=1379.071 E(ANGL)=935.141 | | E(DIHE)=4141.102 E(IMPR)=225.650 E(VDW )=1538.564 E(ELEC)=-31655.126 | | E(HARM)=0.000 E(CDIH)=8.888 E(NCS )=0.000 E(NOE )=94.686 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=177.426 E(kin)=38.315 temperature=1.746 | | Etotal =150.006 grad(E)=0.407 E(BOND)=31.662 E(ANGL)=33.617 | | E(DIHE)=8.815 E(IMPR)=7.354 E(VDW )=20.508 E(ELEC)=106.874 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=2.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1037190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1037614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21382.144 E(kin)=2209.799 temperature=100.727 | | Etotal =-23591.943 grad(E)=16.383 E(BOND)=1361.354 E(ANGL)=898.632 | | E(DIHE)=4155.375 E(IMPR)=218.346 E(VDW )=1668.048 E(ELEC)=-31993.917 | | E(HARM)=0.000 E(CDIH)=9.455 E(NCS )=0.000 E(NOE )=90.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21353.548 E(kin)=2205.271 temperature=100.520 | | Etotal =-23558.819 grad(E)=16.474 E(BOND)=1345.526 E(ANGL)=890.005 | | E(DIHE)=4154.361 E(IMPR)=215.976 E(VDW )=1627.591 E(ELEC)=-31896.568 | | E(HARM)=0.000 E(CDIH)=9.294 E(NCS )=0.000 E(NOE )=94.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.896 E(kin)=15.711 temperature=0.716 | | Etotal =22.318 grad(E)=0.151 E(BOND)=23.054 E(ANGL)=18.023 | | E(DIHE)=3.678 E(IMPR)=3.589 E(VDW )=33.015 E(ELEC)=53.303 | | E(HARM)=0.000 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=3.317 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21210.947 E(kin)=2234.474 temperature=101.851 | | Etotal =-23445.421 grad(E)=16.727 E(BOND)=1362.299 E(ANGL)=912.573 | | E(DIHE)=4147.731 E(IMPR)=220.813 E(VDW )=1583.078 E(ELEC)=-31775.847 | | E(HARM)=0.000 E(CDIH)=9.091 E(NCS )=0.000 E(NOE )=94.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=190.815 E(kin)=41.355 temperature=1.885 | | Etotal =156.074 grad(E)=0.397 E(BOND)=32.378 E(ANGL)=35.168 | | E(DIHE)=9.463 E(IMPR)=7.542 E(VDW )=52.314 E(ELEC)=147.327 | | E(HARM)=0.000 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=2.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1038554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1039622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21397.613 E(kin)=2183.331 temperature=99.520 | | Etotal =-23580.945 grad(E)=16.399 E(BOND)=1375.491 E(ANGL)=868.937 | | E(DIHE)=4161.430 E(IMPR)=210.593 E(VDW )=1662.913 E(ELEC)=-31956.189 | | E(HARM)=0.000 E(CDIH)=8.998 E(NCS )=0.000 E(NOE )=86.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21414.478 E(kin)=2195.145 temperature=100.059 | | Etotal =-23609.623 grad(E)=16.357 E(BOND)=1340.143 E(ANGL)=882.691 | | E(DIHE)=4148.755 E(IMPR)=215.493 E(VDW )=1693.469 E(ELEC)=-31983.252 | | E(HARM)=0.000 E(CDIH)=7.914 E(NCS )=0.000 E(NOE )=85.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.580 E(kin)=16.613 temperature=0.757 | | Etotal =17.365 grad(E)=0.096 E(BOND)=24.061 E(ANGL)=12.530 | | E(DIHE)=6.412 E(IMPR)=5.566 E(VDW )=16.878 E(ELEC)=30.424 | | E(HARM)=0.000 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=3.518 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21278.791 E(kin)=2221.365 temperature=101.254 | | Etotal =-23500.155 grad(E)=16.603 E(BOND)=1354.913 E(ANGL)=902.612 | | E(DIHE)=4148.073 E(IMPR)=219.040 E(VDW )=1619.875 E(ELEC)=-31844.982 | | E(HARM)=0.000 E(CDIH)=8.699 E(NCS )=0.000 E(NOE )=91.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=183.117 E(kin)=39.698 temperature=1.809 | | Etotal =149.438 grad(E)=0.373 E(BOND)=31.638 E(ANGL)=32.791 | | E(DIHE)=8.582 E(IMPR)=7.385 E(VDW )=68.026 E(ELEC)=156.006 | | E(HARM)=0.000 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=5.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1040374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21378.428 E(kin)=2208.632 temperature=100.673 | | Etotal =-23587.060 grad(E)=16.490 E(BOND)=1365.344 E(ANGL)=916.472 | | E(DIHE)=4148.919 E(IMPR)=214.966 E(VDW )=1691.145 E(ELEC)=-32018.681 | | E(HARM)=0.000 E(CDIH)=9.866 E(NCS )=0.000 E(NOE )=84.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21379.423 E(kin)=2192.455 temperature=99.936 | | Etotal =-23571.878 grad(E)=16.415 E(BOND)=1346.103 E(ANGL)=880.912 | | E(DIHE)=4156.764 E(IMPR)=223.079 E(VDW )=1688.605 E(ELEC)=-31961.923 | | E(HARM)=0.000 E(CDIH)=8.674 E(NCS )=0.000 E(NOE )=85.908 | | 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)=12.888 E(kin)=14.551 temperature=0.663 | | Etotal =17.536 grad(E)=0.106 E(BOND)=18.272 E(ANGL)=17.254 | | E(DIHE)=4.837 E(IMPR)=7.694 E(VDW )=37.031 E(ELEC)=41.544 | | E(HARM)=0.000 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=1.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21303.949 E(kin)=2214.137 temperature=100.924 | | Etotal =-23518.086 grad(E)=16.556 E(BOND)=1352.711 E(ANGL)=897.187 | | E(DIHE)=4150.246 E(IMPR)=220.050 E(VDW )=1637.057 E(ELEC)=-31874.217 | | E(HARM)=0.000 E(CDIH)=8.693 E(NCS )=0.000 E(NOE )=90.188 | | E(COUP)=0.000 E(CARB)=0.000 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)=164.588 E(kin)=37.304 temperature=1.700 | | Etotal =133.380 grad(E)=0.337 E(BOND)=29.133 E(ANGL)=31.132 | | E(DIHE)=8.675 E(IMPR)=7.666 E(VDW )=68.551 E(ELEC)=145.771 | | E(HARM)=0.000 E(CDIH)=1.652 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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 7360 SELRPN: 1477 atoms have been selected out of 7360 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 7360 SELRPN: 1477 atoms have been selected out of 7360 SELRPN: 1477 atoms have been selected out of 7360 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 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 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 170 atoms have been selected out of 7360 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 velocity [A/ps] : -0.00218 -0.00415 -0.01461 ang. mom. [amu A/ps] : 8855.87278 29599.31281 55090.24099 kin. ener. [Kcal/mol] : 0.10353 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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)=-21943.382 E(kin)=1643.678 temperature=74.922 | | Etotal =-23587.060 grad(E)=16.490 E(BOND)=1365.344 E(ANGL)=916.472 | | E(DIHE)=4148.919 E(IMPR)=214.966 E(VDW )=1691.145 E(ELEC)=-32018.681 | | E(HARM)=0.000 E(CDIH)=9.866 E(NCS )=0.000 E(NOE )=84.908 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1041230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22500.850 E(kin)=1667.602 temperature=76.012 | | Etotal =-24168.452 grad(E)=14.378 E(BOND)=1249.988 E(ANGL)=737.599 | | E(DIHE)=4142.783 E(IMPR)=199.275 E(VDW )=1688.617 E(ELEC)=-32283.367 | | E(HARM)=0.000 E(CDIH)=7.753 E(NCS )=0.000 E(NOE )=88.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22301.421 E(kin)=1713.099 temperature=78.086 | | Etotal =-24014.520 grad(E)=14.756 E(BOND)=1236.114 E(ANGL)=792.988 | | E(DIHE)=4142.724 E(IMPR)=196.460 E(VDW )=1663.510 E(ELEC)=-32139.161 | | E(HARM)=0.000 E(CDIH)=8.304 E(NCS )=0.000 E(NOE )=84.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.229 E(kin)=41.518 temperature=1.892 | | Etotal =139.309 grad(E)=0.475 E(BOND)=26.952 E(ANGL)=36.405 | | E(DIHE)=3.514 E(IMPR)=6.946 E(VDW )=21.192 E(ELEC)=75.664 | | E(HARM)=0.000 E(CDIH)=1.122 E(NCS )=0.000 E(NOE )=2.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1041354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22601.466 E(kin)=1637.180 temperature=74.626 | | Etotal =-24238.646 grad(E)=14.114 E(BOND)=1241.043 E(ANGL)=748.555 | | E(DIHE)=4144.878 E(IMPR)=180.902 E(VDW )=1755.909 E(ELEC)=-32400.960 | | E(HARM)=0.000 E(CDIH)=6.971 E(NCS )=0.000 E(NOE )=84.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22569.051 E(kin)=1656.614 temperature=75.511 | | Etotal =-24225.665 grad(E)=14.214 E(BOND)=1213.861 E(ANGL)=756.347 | | E(DIHE)=4137.287 E(IMPR)=186.823 E(VDW )=1761.356 E(ELEC)=-32374.617 | | E(HARM)=0.000 E(CDIH)=7.487 E(NCS )=0.000 E(NOE )=85.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.335 E(kin)=20.449 temperature=0.932 | | Etotal =24.907 grad(E)=0.240 E(BOND)=21.387 E(ANGL)=14.078 | | E(DIHE)=4.393 E(IMPR)=5.100 E(VDW )=38.973 E(ELEC)=55.789 | | E(HARM)=0.000 E(CDIH)=1.103 E(NCS )=0.000 E(NOE )=2.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22435.236 E(kin)=1684.857 temperature=76.799 | | Etotal =-24120.093 grad(E)=14.485 E(BOND)=1224.988 E(ANGL)=774.668 | | E(DIHE)=4140.006 E(IMPR)=191.642 E(VDW )=1712.433 E(ELEC)=-32256.889 | | E(HARM)=0.000 E(CDIH)=7.896 E(NCS )=0.000 E(NOE )=85.166 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.877 E(kin)=43.227 temperature=1.970 | | Etotal =145.462 grad(E)=0.464 E(BOND)=26.752 E(ANGL)=33.127 | | E(DIHE)=4.818 E(IMPR)=7.768 E(VDW )=58.116 E(ELEC)=135.199 | | E(HARM)=0.000 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=2.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1041459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22591.429 E(kin)=1664.342 temperature=75.864 | | Etotal =-24255.771 grad(E)=14.004 E(BOND)=1218.175 E(ANGL)=752.571 | | E(DIHE)=4150.737 E(IMPR)=182.851 E(VDW )=1699.613 E(ELEC)=-32349.521 | | E(HARM)=0.000 E(CDIH)=6.748 E(NCS )=0.000 E(NOE )=83.055 | | 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)=-22596.129 E(kin)=1644.982 temperature=74.981 | | Etotal =-24241.111 grad(E)=14.152 E(BOND)=1203.501 E(ANGL)=758.430 | | E(DIHE)=4146.429 E(IMPR)=182.828 E(VDW )=1740.373 E(ELEC)=-32368.104 | | E(HARM)=0.000 E(CDIH)=8.205 E(NCS )=0.000 E(NOE )=87.227 | | 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)=8.350 E(kin)=14.858 temperature=0.677 | | Etotal =15.922 grad(E)=0.122 E(BOND)=25.598 E(ANGL)=10.506 | | E(DIHE)=6.157 E(IMPR)=4.460 E(VDW )=14.970 E(ELEC)=24.765 | | E(HARM)=0.000 E(CDIH)=1.060 E(NCS )=0.000 E(NOE )=4.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22488.867 E(kin)=1671.565 temperature=76.193 | | Etotal =-24160.432 grad(E)=14.374 E(BOND)=1217.825 E(ANGL)=769.255 | | E(DIHE)=4142.147 E(IMPR)=188.704 E(VDW )=1721.746 E(ELEC)=-32293.961 | | E(HARM)=0.000 E(CDIH)=7.999 E(NCS )=0.000 E(NOE )=85.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.093 E(kin)=40.898 temperature=1.864 | | Etotal =132.081 grad(E)=0.416 E(BOND)=28.252 E(ANGL)=28.757 | | E(DIHE)=6.106 E(IMPR)=8.008 E(VDW )=49.998 E(ELEC)=123.040 | | E(HARM)=0.000 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=3.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1042149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22559.455 E(kin)=1634.733 temperature=74.514 | | Etotal =-24194.188 grad(E)=14.439 E(BOND)=1229.959 E(ANGL)=777.032 | | E(DIHE)=4137.687 E(IMPR)=189.226 E(VDW )=1798.617 E(ELEC)=-32421.765 | | E(HARM)=0.000 E(CDIH)=11.791 E(NCS )=0.000 E(NOE )=83.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22575.238 E(kin)=1641.259 temperature=74.811 | | Etotal =-24216.497 grad(E)=14.201 E(BOND)=1208.485 E(ANGL)=768.024 | | E(DIHE)=4139.228 E(IMPR)=189.355 E(VDW )=1741.601 E(ELEC)=-32356.920 | | E(HARM)=0.000 E(CDIH)=8.772 E(NCS )=0.000 E(NOE )=84.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.016 E(kin)=10.778 temperature=0.491 | | Etotal =13.381 grad(E)=0.114 E(BOND)=19.254 E(ANGL)=8.134 | | E(DIHE)=4.020 E(IMPR)=4.877 E(VDW )=29.356 E(ELEC)=32.956 | | E(HARM)=0.000 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=4.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22510.460 E(kin)=1663.989 temperature=75.848 | | Etotal =-24174.448 grad(E)=14.331 E(BOND)=1215.490 E(ANGL)=768.948 | | E(DIHE)=4141.417 E(IMPR)=188.867 E(VDW )=1726.710 E(ELEC)=-32309.700 | | E(HARM)=0.000 E(CDIH)=8.192 E(NCS )=0.000 E(NOE )=85.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.707 E(kin)=38.154 temperature=1.739 | | Etotal =117.124 grad(E)=0.372 E(BOND)=26.602 E(ANGL)=25.240 | | E(DIHE)=5.796 E(IMPR)=7.357 E(VDW )=46.521 E(ELEC)=111.215 | | E(HARM)=0.000 E(CDIH)=1.273 E(NCS )=0.000 E(NOE )=3.575 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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 7360 SELRPN: 1477 atoms have been selected out of 7360 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 7360 SELRPN: 1477 atoms have been selected out of 7360 SELRPN: 1477 atoms have been selected out of 7360 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 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 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 170 atoms have been selected out of 7360 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 velocity [A/ps] : 0.01651 -0.00202 -0.00807 ang. mom. [amu A/ps] : -65753.00152 165854.70707 -89846.05579 kin. ener. [Kcal/mol] : 0.15026 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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)=-23106.405 E(kin)=1087.782 temperature=49.583 | | Etotal =-24194.188 grad(E)=14.439 E(BOND)=1229.959 E(ANGL)=777.032 | | E(DIHE)=4137.687 E(IMPR)=189.226 E(VDW )=1798.617 E(ELEC)=-32421.765 | | E(HARM)=0.000 E(CDIH)=11.791 E(NCS )=0.000 E(NOE )=83.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1043245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23706.329 E(kin)=1126.589 temperature=51.352 | | Etotal =-24832.918 grad(E)=11.753 E(BOND)=1087.830 E(ANGL)=624.722 | | E(DIHE)=4140.550 E(IMPR)=152.198 E(VDW )=1779.821 E(ELEC)=-32701.354 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=76.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23490.956 E(kin)=1170.247 temperature=53.342 | | Etotal =-24661.203 grad(E)=12.181 E(BOND)=1098.244 E(ANGL)=666.973 | | E(DIHE)=4136.821 E(IMPR)=160.734 E(VDW )=1744.154 E(ELEC)=-32557.530 | | E(HARM)=0.000 E(CDIH)=8.129 E(NCS )=0.000 E(NOE )=81.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=181.993 E(kin)=42.724 temperature=1.947 | | Etotal =148.549 grad(E)=0.560 E(BOND)=29.867 E(ANGL)=32.684 | | E(DIHE)=2.646 E(IMPR)=6.947 E(VDW )=20.083 E(ELEC)=87.605 | | E(HARM)=0.000 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=3.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1043627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23791.539 E(kin)=1105.799 temperature=50.404 | | Etotal =-24897.338 grad(E)=11.326 E(BOND)=1097.290 E(ANGL)=612.618 | | E(DIHE)=4126.636 E(IMPR)=148.378 E(VDW )=1857.640 E(ELEC)=-32828.305 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=80.788 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23755.766 E(kin)=1106.422 temperature=50.433 | | Etotal =-24862.189 grad(E)=11.540 E(BOND)=1069.316 E(ANGL)=632.914 | | E(DIHE)=4133.930 E(IMPR)=151.467 E(VDW )=1840.722 E(ELEC)=-32780.468 | | E(HARM)=0.000 E(CDIH)=7.408 E(NCS )=0.000 E(NOE )=82.521 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.752 E(kin)=14.851 temperature=0.677 | | Etotal =26.243 grad(E)=0.271 E(BOND)=19.788 E(ANGL)=11.923 | | E(DIHE)=4.383 E(IMPR)=2.880 E(VDW )=18.092 E(ELEC)=36.052 | | E(HARM)=0.000 E(CDIH)=0.683 E(NCS )=0.000 E(NOE )=3.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23623.361 E(kin)=1138.335 temperature=51.887 | | Etotal =-24761.696 grad(E)=11.860 E(BOND)=1083.780 E(ANGL)=649.944 | | E(DIHE)=4135.376 E(IMPR)=156.101 E(VDW )=1792.438 E(ELEC)=-32668.999 | | E(HARM)=0.000 E(CDIH)=7.769 E(NCS )=0.000 E(NOE )=81.897 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.339 E(kin)=45.181 temperature=2.059 | | Etotal =146.549 grad(E)=0.544 E(BOND)=29.172 E(ANGL)=29.920 | | E(DIHE)=3.898 E(IMPR)=7.053 E(VDW )=51.930 E(ELEC)=130.048 | | E(HARM)=0.000 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=3.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1044447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23756.243 E(kin)=1106.671 temperature=50.444 | | Etotal =-24862.914 grad(E)=11.398 E(BOND)=1077.489 E(ANGL)=617.092 | | E(DIHE)=4121.320 E(IMPR)=156.128 E(VDW )=1797.801 E(ELEC)=-32723.569 | | E(HARM)=0.000 E(CDIH)=7.121 E(NCS )=0.000 E(NOE )=83.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23782.696 E(kin)=1092.573 temperature=49.801 | | Etotal =-24875.269 grad(E)=11.468 E(BOND)=1067.129 E(ANGL)=625.265 | | E(DIHE)=4126.228 E(IMPR)=152.056 E(VDW )=1838.858 E(ELEC)=-32771.184 | | E(HARM)=0.000 E(CDIH)=7.338 E(NCS )=0.000 E(NOE )=79.041 | | 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)=12.393 E(kin)=13.220 temperature=0.603 | | Etotal =20.050 grad(E)=0.213 E(BOND)=16.283 E(ANGL)=11.407 | | E(DIHE)=2.848 E(IMPR)=4.218 E(VDW )=27.281 E(ELEC)=44.842 | | E(HARM)=0.000 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=2.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23676.473 E(kin)=1123.081 temperature=51.192 | | Etotal =-24799.553 grad(E)=11.729 E(BOND)=1078.230 E(ANGL)=641.718 | | E(DIHE)=4132.326 E(IMPR)=154.753 E(VDW )=1807.912 E(ELEC)=-32703.061 | | E(HARM)=0.000 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=80.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.096 E(kin)=43.411 temperature=1.979 | | Etotal =131.599 grad(E)=0.497 E(BOND)=26.783 E(ANGL)=27.848 | | E(DIHE)=5.606 E(IMPR)=6.537 E(VDW )=50.247 E(ELEC)=119.439 | | E(HARM)=0.000 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=3.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1047033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23730.333 E(kin)=1078.349 temperature=49.153 | | Etotal =-24808.681 grad(E)=11.784 E(BOND)=1088.439 E(ANGL)=665.128 | | E(DIHE)=4122.586 E(IMPR)=160.245 E(VDW )=1839.739 E(ELEC)=-32770.272 | | E(HARM)=0.000 E(CDIH)=7.626 E(NCS )=0.000 E(NOE )=77.828 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23745.392 E(kin)=1093.679 temperature=49.852 | | Etotal =-24839.072 grad(E)=11.558 E(BOND)=1067.367 E(ANGL)=632.875 | | E(DIHE)=4124.414 E(IMPR)=154.410 E(VDW )=1791.080 E(ELEC)=-32698.225 | | E(HARM)=0.000 E(CDIH)=7.740 E(NCS )=0.000 E(NOE )=81.268 | | 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)=6.213 E(kin)=9.115 temperature=0.415 | | Etotal =11.992 grad(E)=0.158 E(BOND)=14.885 E(ANGL)=12.783 | | E(DIHE)=3.385 E(IMPR)=4.201 E(VDW )=29.869 E(ELEC)=32.606 | | E(HARM)=0.000 E(CDIH)=0.560 E(NCS )=0.000 E(NOE )=2.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23693.703 E(kin)=1115.730 temperature=50.857 | | Etotal =-24809.433 grad(E)=11.687 E(BOND)=1075.514 E(ANGL)=639.507 | | E(DIHE)=4130.348 E(IMPR)=154.667 E(VDW )=1803.704 E(ELEC)=-32701.852 | | E(HARM)=0.000 E(CDIH)=7.654 E(NCS )=0.000 E(NOE )=81.026 | | 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 200 steps ----------------------- | E(kin)+E(total)=149.483 E(kin)=39.953 temperature=1.821 | | Etotal =115.401 grad(E)=0.444 E(BOND)=24.810 E(ANGL)=25.242 | | E(DIHE)=6.179 E(IMPR)=6.040 E(VDW )=46.580 E(ELEC)=104.735 | | E(HARM)=0.000 E(CDIH)=1.085 E(NCS )=0.000 E(NOE )=3.318 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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 7360 SELRPN: 1477 atoms have been selected out of 7360 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 7360 SELRPN: 1477 atoms have been selected out of 7360 SELRPN: 1477 atoms have been selected out of 7360 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 SELRPN: 7360 atoms have been selected out of 7360 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 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 SELRPN: 8 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 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 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 SELRPN: 26 atoms have been selected out of 7360 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 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 SELRPN: 2 atoms have been selected out of 7360 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 170 atoms have been selected out of 7360 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 SELRPN: 188 atoms have been selected out of 7360 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7360 atoms have been selected out of 7360 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= 22080 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 velocity [A/ps] : 0.00819 0.00044 -0.00992 ang. mom. [amu A/ps] : 37124.31211 -12309.10845 -47661.24749 kin. ener. [Kcal/mol] : 0.07285 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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)=-24254.312 E(kin)=554.369 temperature=25.269 | | Etotal =-24808.681 grad(E)=11.784 E(BOND)=1088.439 E(ANGL)=665.128 | | E(DIHE)=4122.586 E(IMPR)=160.245 E(VDW )=1839.739 E(ELEC)=-32770.272 | | E(HARM)=0.000 E(CDIH)=7.626 E(NCS )=0.000 E(NOE )=77.828 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1047968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24868.813 E(kin)=570.760 temperature=26.016 | | Etotal =-25439.573 grad(E)=8.130 E(BOND)=946.831 E(ANGL)=504.920 | | E(DIHE)=4124.006 E(IMPR)=120.991 E(VDW )=1841.357 E(ELEC)=-33061.167 | | E(HARM)=0.000 E(CDIH)=7.332 E(NCS )=0.000 E(NOE )=76.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24656.579 E(kin)=623.070 temperature=28.401 | | Etotal =-25279.649 grad(E)=8.830 E(BOND)=951.780 E(ANGL)=530.548 | | E(DIHE)=4122.233 E(IMPR)=128.545 E(VDW )=1797.558 E(ELEC)=-32895.140 | | E(HARM)=0.000 E(CDIH)=7.202 E(NCS )=0.000 E(NOE )=77.624 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.903 E(kin)=45.454 temperature=2.072 | | Etotal =145.215 grad(E)=0.733 E(BOND)=24.988 E(ANGL)=31.759 | | E(DIHE)=2.084 E(IMPR)=8.090 E(VDW )=21.824 E(ELEC)=87.744 | | E(HARM)=0.000 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=1.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1048321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24938.866 E(kin)=555.925 temperature=25.340 | | Etotal =-25494.791 grad(E)=7.642 E(BOND)=950.221 E(ANGL)=488.798 | | E(DIHE)=4125.238 E(IMPR)=116.345 E(VDW )=1944.541 E(ELEC)=-33199.836 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=73.742 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24914.091 E(kin)=556.396 temperature=25.362 | | Etotal =-25470.486 grad(E)=7.964 E(BOND)=929.346 E(ANGL)=499.125 | | E(DIHE)=4124.335 E(IMPR)=118.712 E(VDW )=1906.419 E(ELEC)=-33128.849 | | E(HARM)=0.000 E(CDIH)=6.512 E(NCS )=0.000 E(NOE )=73.914 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.488 E(kin)=11.119 temperature=0.507 | | Etotal =19.231 grad(E)=0.271 E(BOND)=14.442 E(ANGL)=9.385 | | E(DIHE)=1.639 E(IMPR)=2.616 E(VDW )=31.674 E(ELEC)=49.049 | | E(HARM)=0.000 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=1.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24785.335 E(kin)=589.733 temperature=26.881 | | Etotal =-25375.068 grad(E)=8.397 E(BOND)=940.563 E(ANGL)=514.837 | | E(DIHE)=4123.284 E(IMPR)=123.628 E(VDW )=1851.989 E(ELEC)=-33011.994 | | E(HARM)=0.000 E(CDIH)=6.857 E(NCS )=0.000 E(NOE )=75.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.516 E(kin)=46.970 temperature=2.141 | | Etotal =140.831 grad(E)=0.702 E(BOND)=23.287 E(ANGL)=28.200 | | E(DIHE)=2.149 E(IMPR)=7.767 E(VDW )=60.848 E(ELEC)=136.775 | | E(HARM)=0.000 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=2.265 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1048652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24932.087 E(kin)=555.250 temperature=25.309 | | Etotal =-25487.337 grad(E)=7.818 E(BOND)=933.317 E(ANGL)=492.845 | | E(DIHE)=4129.929 E(IMPR)=117.915 E(VDW )=1891.699 E(ELEC)=-33134.133 | | E(HARM)=0.000 E(CDIH)=6.364 E(NCS )=0.000 E(NOE )=74.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24938.344 E(kin)=547.762 temperature=24.968 | | Etotal =-25486.106 grad(E)=7.893 E(BOND)=929.998 E(ANGL)=501.580 | | E(DIHE)=4125.720 E(IMPR)=117.086 E(VDW )=1935.663 E(ELEC)=-33181.633 | | E(HARM)=0.000 E(CDIH)=6.975 E(NCS )=0.000 E(NOE )=78.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.160 E(kin)=7.225 temperature=0.329 | | Etotal =8.218 grad(E)=0.171 E(BOND)=14.598 E(ANGL)=7.136 | | E(DIHE)=2.315 E(IMPR)=2.222 E(VDW )=21.662 E(ELEC)=26.755 | | E(HARM)=0.000 E(CDIH)=0.724 E(NCS )=0.000 E(NOE )=3.911 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24836.338 E(kin)=575.743 temperature=26.243 | | Etotal =-25412.080 grad(E)=8.229 E(BOND)=937.041 E(ANGL)=510.418 | | E(DIHE)=4124.096 E(IMPR)=121.448 E(VDW )=1879.880 E(ELEC)=-33068.541 | | E(HARM)=0.000 E(CDIH)=6.896 E(NCS )=0.000 E(NOE )=76.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.307 E(kin)=43.355 temperature=1.976 | | Etotal =126.430 grad(E)=0.629 E(BOND)=21.386 E(ANGL)=24.211 | | E(DIHE)=2.487 E(IMPR)=7.167 E(VDW )=64.657 E(ELEC)=138.221 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=3.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1049236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24883.962 E(kin)=528.451 temperature=24.088 | | Etotal =-25412.413 grad(E)=8.345 E(BOND)=945.552 E(ANGL)=524.066 | | E(DIHE)=4119.183 E(IMPR)=122.056 E(VDW )=1900.134 E(ELEC)=-33108.002 | | E(HARM)=0.000 E(CDIH)=8.768 E(NCS )=0.000 E(NOE )=75.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24914.592 E(kin)=542.275 temperature=24.718 | | Etotal =-25456.867 grad(E)=7.979 E(BOND)=927.900 E(ANGL)=504.701 | | E(DIHE)=4127.507 E(IMPR)=120.323 E(VDW )=1871.522 E(ELEC)=-33092.609 | | E(HARM)=0.000 E(CDIH)=6.870 E(NCS )=0.000 E(NOE )=76.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.602 E(kin)=6.234 temperature=0.284 | | Etotal =17.529 grad(E)=0.141 E(BOND)=13.814 E(ANGL)=7.328 | | E(DIHE)=3.223 E(IMPR)=1.835 E(VDW )=16.334 E(ELEC)=22.146 | | E(HARM)=0.000 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=1.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-24855.901 E(kin)=567.376 temperature=25.862 | | Etotal =-25423.277 grad(E)=8.167 E(BOND)=934.756 E(ANGL)=508.989 | | E(DIHE)=4124.949 E(IMPR)=121.166 E(VDW )=1877.791 E(ELEC)=-33074.558 | | E(HARM)=0.000 E(CDIH)=6.890 E(NCS )=0.000 E(NOE )=76.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.115 E(kin)=40.367 temperature=1.840 | | Etotal =111.541 grad(E)=0.560 E(BOND)=20.159 E(ANGL)=21.429 | | E(DIHE)=3.069 E(IMPR)=6.293 E(VDW )=56.703 E(ELEC)=120.665 | | E(HARM)=0.000 E(CDIH)=0.850 E(NCS )=0.000 E(NOE )=2.897 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.76383 3.70401 -12.11292 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= 22080 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-25412.413 grad(E)=8.345 E(BOND)=945.552 E(ANGL)=524.066 | | E(DIHE)=4119.183 E(IMPR)=122.056 E(VDW )=1900.134 E(ELEC)=-33108.002 | | E(HARM)=0.000 E(CDIH)=8.768 E(NCS )=0.000 E(NOE )=75.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-25420.661 grad(E)=8.151 E(BOND)=941.768 E(ANGL)=520.694 | | E(DIHE)=4119.187 E(IMPR)=121.190 E(VDW )=1899.976 E(ELEC)=-33108.020 | | E(HARM)=0.000 E(CDIH)=8.716 E(NCS )=0.000 E(NOE )=75.828 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-25486.129 grad(E)=6.487 E(BOND)=911.147 E(ANGL)=494.182 | | E(DIHE)=4119.265 E(IMPR)=114.744 E(VDW )=1898.614 E(ELEC)=-33108.183 | | E(HARM)=0.000 E(CDIH)=8.300 E(NCS )=0.000 E(NOE )=75.803 | | 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= 0.0002 ----------------------- | Etotal =-25591.285 grad(E)=4.587 E(BOND)=851.767 E(ANGL)=455.984 | | E(DIHE)=4120.188 E(IMPR)=111.869 E(VDW )=1894.526 E(ELEC)=-33108.815 | | E(HARM)=0.000 E(CDIH)=7.428 E(NCS )=0.000 E(NOE )=75.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-25623.580 grad(E)=6.377 E(BOND)=822.780 E(ANGL)=445.231 | | E(DIHE)=4120.046 E(IMPR)=124.332 E(VDW )=1889.491 E(ELEC)=-33108.208 | | E(HARM)=0.000 E(CDIH)=7.225 E(NCS )=0.000 E(NOE )=75.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-25629.827 grad(E)=4.353 E(BOND)=828.459 E(ANGL)=447.418 | | E(DIHE)=4120.048 E(IMPR)=108.905 E(VDW )=1890.874 E(ELEC)=-33108.384 | | E(HARM)=0.000 E(CDIH)=7.267 E(NCS )=0.000 E(NOE )=75.586 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-25672.834 grad(E)=2.637 E(BOND)=809.958 E(ANGL)=434.896 | | E(DIHE)=4120.155 E(IMPR)=100.915 E(VDW )=1885.798 E(ELEC)=-33107.127 | | E(HARM)=0.000 E(CDIH)=7.246 E(NCS )=0.000 E(NOE )=75.324 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-25675.443 grad(E)=3.184 E(BOND)=808.515 E(ANGL)=432.979 | | E(DIHE)=4120.232 E(IMPR)=102.730 E(VDW )=1884.306 E(ELEC)=-33106.735 | | E(HARM)=0.000 E(CDIH)=7.274 E(NCS )=0.000 E(NOE )=75.257 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-25689.395 grad(E)=4.041 E(BOND)=803.241 E(ANGL)=427.497 | | E(DIHE)=4120.631 E(IMPR)=103.702 E(VDW )=1879.795 E(ELEC)=-33106.446 | | E(HARM)=0.000 E(CDIH)=7.128 E(NCS )=0.000 E(NOE )=75.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-25692.530 grad(E)=2.663 E(BOND)=803.837 E(ANGL)=428.480 | | E(DIHE)=4120.458 E(IMPR)=97.845 E(VDW )=1881.107 E(ELEC)=-33106.531 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=75.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-25709.915 grad(E)=2.047 E(BOND)=798.656 E(ANGL)=423.611 | | E(DIHE)=4120.608 E(IMPR)=95.026 E(VDW )=1878.049 E(ELEC)=-33107.850 | | E(HARM)=0.000 E(CDIH)=7.043 E(NCS )=0.000 E(NOE )=74.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-25714.433 grad(E)=3.025 E(BOND)=797.025 E(ANGL)=421.093 | | E(DIHE)=4120.807 E(IMPR)=98.132 E(VDW )=1875.624 E(ELEC)=-33108.946 | | E(HARM)=0.000 E(CDIH)=7.001 E(NCS )=0.000 E(NOE )=74.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-25735.373 grad(E)=2.922 E(BOND)=795.104 E(ANGL)=414.548 | | E(DIHE)=4120.375 E(IMPR)=97.011 E(VDW )=1869.377 E(ELEC)=-33113.282 | | E(HARM)=0.000 E(CDIH)=6.936 E(NCS )=0.000 E(NOE )=74.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-25735.414 grad(E)=2.795 E(BOND)=794.986 E(ANGL)=414.692 | | E(DIHE)=4120.383 E(IMPR)=96.495 E(VDW )=1869.625 E(ELEC)=-33113.100 | | E(HARM)=0.000 E(CDIH)=6.938 E(NCS )=0.000 E(NOE )=74.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-25751.941 grad(E)=2.591 E(BOND)=793.652 E(ANGL)=410.210 | | E(DIHE)=4120.026 E(IMPR)=96.893 E(VDW )=1864.230 E(ELEC)=-33118.315 | | E(HARM)=0.000 E(CDIH)=6.931 E(NCS )=0.000 E(NOE )=74.432 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-25752.041 grad(E)=2.396 E(BOND)=793.498 E(ANGL)=410.355 | | E(DIHE)=4120.040 E(IMPR)=96.051 E(VDW )=1864.597 E(ELEC)=-33117.943 | | E(HARM)=0.000 E(CDIH)=6.924 E(NCS )=0.000 E(NOE )=74.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-25769.443 grad(E)=1.728 E(BOND)=792.379 E(ANGL)=406.916 | | E(DIHE)=4120.093 E(IMPR)=93.313 E(VDW )=1860.275 E(ELEC)=-33123.713 | | E(HARM)=0.000 E(CDIH)=6.898 E(NCS )=0.000 E(NOE )=74.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-25773.268 grad(E)=2.426 E(BOND)=794.526 E(ANGL)=406.039 | | E(DIHE)=4120.269 E(IMPR)=95.177 E(VDW )=1857.333 E(ELEC)=-33127.940 | | E(HARM)=0.000 E(CDIH)=6.924 E(NCS )=0.000 E(NOE )=74.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-25794.529 grad(E)=2.710 E(BOND)=795.843 E(ANGL)=402.320 | | E(DIHE)=4119.964 E(IMPR)=96.174 E(VDW )=1850.835 E(ELEC)=-33140.380 | | E(HARM)=0.000 E(CDIH)=6.461 E(NCS )=0.000 E(NOE )=74.254 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-25794.529 grad(E)=2.715 E(BOND)=795.854 E(ANGL)=402.321 | | E(DIHE)=4119.964 E(IMPR)=96.192 E(VDW )=1850.825 E(ELEC)=-33140.401 | | E(HARM)=0.000 E(CDIH)=6.460 E(NCS )=0.000 E(NOE )=74.254 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-25803.857 grad(E)=3.963 E(BOND)=800.911 E(ANGL)=403.412 | | E(DIHE)=4119.873 E(IMPR)=100.932 E(VDW )=1845.566 E(ELEC)=-33154.766 | | E(HARM)=0.000 E(CDIH)=6.218 E(NCS )=0.000 E(NOE )=73.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-25808.145 grad(E)=2.345 E(BOND)=797.660 E(ANGL)=402.156 | | E(DIHE)=4119.864 E(IMPR)=94.155 E(VDW )=1847.278 E(ELEC)=-33149.619 | | E(HARM)=0.000 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=74.070 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-25820.568 grad(E)=1.808 E(BOND)=798.264 E(ANGL)=400.616 | | E(DIHE)=4120.145 E(IMPR)=92.478 E(VDW )=1844.907 E(ELEC)=-33157.037 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=73.803 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-25821.214 grad(E)=2.225 E(BOND)=799.240 E(ANGL)=400.534 | | E(DIHE)=4120.234 E(IMPR)=93.620 E(VDW )=1844.306 E(ELEC)=-33159.151 | | E(HARM)=0.000 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=73.734 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-25829.047 grad(E)=2.300 E(BOND)=802.776 E(ANGL)=399.796 | | E(DIHE)=4120.495 E(IMPR)=92.843 E(VDW )=1842.461 E(ELEC)=-33167.239 | | E(HARM)=0.000 E(CDIH)=6.466 E(NCS )=0.000 E(NOE )=73.354 | | 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= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-25830.033 grad(E)=1.631 E(BOND)=801.270 E(ANGL)=399.623 | | E(DIHE)=4120.416 E(IMPR)=91.165 E(VDW )=1842.864 E(ELEC)=-33165.218 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=73.444 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-25837.325 grad(E)=1.237 E(BOND)=800.319 E(ANGL)=398.616 | | E(DIHE)=4120.284 E(IMPR)=89.652 E(VDW )=1842.267 E(ELEC)=-33168.058 | | E(HARM)=0.000 E(CDIH)=6.347 E(NCS )=0.000 E(NOE )=73.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-25840.319 grad(E)=1.887 E(BOND)=800.715 E(ANGL)=398.349 | | E(DIHE)=4120.164 E(IMPR)=90.750 E(VDW )=1841.718 E(ELEC)=-33171.376 | | E(HARM)=0.000 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=73.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-25849.054 grad(E)=2.452 E(BOND)=798.879 E(ANGL)=397.512 | | E(DIHE)=4120.404 E(IMPR)=92.159 E(VDW )=1841.185 E(ELEC)=-33177.996 | | E(HARM)=0.000 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=72.685 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-25849.257 grad(E)=2.116 E(BOND)=798.893 E(ANGL)=397.453 | | E(DIHE)=4120.368 E(IMPR)=91.073 E(VDW )=1841.220 E(ELEC)=-33177.131 | | E(HARM)=0.000 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=72.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-25859.891 grad(E)=1.416 E(BOND)=796.367 E(ANGL)=397.134 | | E(DIHE)=4120.361 E(IMPR)=89.825 E(VDW )=1841.255 E(ELEC)=-33183.290 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=72.487 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-25860.288 grad(E)=1.675 E(BOND)=796.301 E(ANGL)=397.391 | | E(DIHE)=4120.370 E(IMPR)=90.666 E(VDW )=1841.337 E(ELEC)=-33184.730 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=72.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-25868.553 grad(E)=1.292 E(BOND)=793.901 E(ANGL)=396.546 | | E(DIHE)=4120.188 E(IMPR)=89.966 E(VDW )=1841.905 E(ELEC)=-33189.425 | | E(HARM)=0.000 E(CDIH)=6.000 E(NCS )=0.000 E(NOE )=72.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-25868.882 grad(E)=1.553 E(BOND)=793.812 E(ANGL)=396.600 | | E(DIHE)=4120.155 E(IMPR)=90.648 E(VDW )=1842.093 E(ELEC)=-33190.564 | | E(HARM)=0.000 E(CDIH)=6.023 E(NCS )=0.000 E(NOE )=72.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-25874.134 grad(E)=2.001 E(BOND)=793.103 E(ANGL)=395.928 | | E(DIHE)=4119.911 E(IMPR)=91.483 E(VDW )=1842.593 E(ELEC)=-33195.604 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=72.426 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-25874.613 grad(E)=1.512 E(BOND)=792.948 E(ANGL)=395.864 | | E(DIHE)=4119.960 E(IMPR)=90.219 E(VDW )=1842.447 E(ELEC)=-33194.476 | | E(HARM)=0.000 E(CDIH)=6.018 E(NCS )=0.000 E(NOE )=72.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-25880.901 grad(E)=1.453 E(BOND)=792.241 E(ANGL)=394.817 | | E(DIHE)=4120.049 E(IMPR)=89.784 E(VDW )=1842.754 E(ELEC)=-33198.983 | | E(HARM)=0.000 E(CDIH)=5.908 E(NCS )=0.000 E(NOE )=72.530 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-25881.063 grad(E)=1.703 E(BOND)=792.302 E(ANGL)=394.759 | | E(DIHE)=4120.072 E(IMPR)=90.348 E(VDW )=1842.837 E(ELEC)=-33199.829 | | E(HARM)=0.000 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=72.557 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-25888.048 grad(E)=1.689 E(BOND)=792.328 E(ANGL)=394.033 | | E(DIHE)=4120.119 E(IMPR)=90.069 E(VDW )=1843.447 E(ELEC)=-33206.570 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=72.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-25888.096 grad(E)=1.836 E(BOND)=792.442 E(ANGL)=394.050 | | E(DIHE)=4120.126 E(IMPR)=90.408 E(VDW )=1843.519 E(ELEC)=-33207.177 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=72.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-25895.307 grad(E)=1.374 E(BOND)=793.819 E(ANGL)=393.943 | | E(DIHE)=4119.727 E(IMPR)=89.489 E(VDW )=1844.720 E(ELEC)=-33215.812 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=73.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-25895.311 grad(E)=1.409 E(BOND)=793.889 E(ANGL)=393.966 | | E(DIHE)=4119.718 E(IMPR)=89.577 E(VDW )=1844.757 E(ELEC)=-33216.035 | | E(HARM)=0.000 E(CDIH)=5.806 E(NCS )=0.000 E(NOE )=73.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-25901.632 grad(E)=1.006 E(BOND)=794.461 E(ANGL)=392.990 | | E(DIHE)=4119.472 E(IMPR)=88.763 E(VDW )=1845.712 E(ELEC)=-33222.041 | | E(HARM)=0.000 E(CDIH)=5.919 E(NCS )=0.000 E(NOE )=73.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0002 ----------------------- | Etotal =-25903.581 grad(E)=1.432 E(BOND)=796.423 E(ANGL)=392.878 | | E(DIHE)=4119.266 E(IMPR)=89.538 E(VDW )=1846.765 E(ELEC)=-33227.686 | | E(HARM)=0.000 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=73.187 | | 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= 45 ------ stepsize= 0.0004 ----------------------- | Etotal =-25905.215 grad(E)=2.930 E(BOND)=798.883 E(ANGL)=391.796 | | E(DIHE)=4119.659 E(IMPR)=94.386 E(VDW )=1849.203 E(ELEC)=-33238.210 | | E(HARM)=0.000 E(CDIH)=5.774 E(NCS )=0.000 E(NOE )=73.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0002 ----------------------- | Etotal =-25908.169 grad(E)=1.496 E(BOND)=797.196 E(ANGL)=391.890 | | E(DIHE)=4119.464 E(IMPR)=89.666 E(VDW )=1848.036 E(ELEC)=-33233.539 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=73.238 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-25913.563 grad(E)=1.081 E(BOND)=797.345 E(ANGL)=390.738 | | E(DIHE)=4119.771 E(IMPR)=88.813 E(VDW )=1849.541 E(ELEC)=-33238.655 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=73.237 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-25913.735 grad(E)=1.272 E(BOND)=797.658 E(ANGL)=390.657 | | E(DIHE)=4119.844 E(IMPR)=89.113 E(VDW )=1849.890 E(ELEC)=-33239.742 | | E(HARM)=0.000 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=73.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-25918.270 grad(E)=1.176 E(BOND)=797.617 E(ANGL)=389.635 | | E(DIHE)=4119.514 E(IMPR)=89.004 E(VDW )=1851.568 E(ELEC)=-33244.420 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=73.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-25918.341 grad(E)=1.331 E(BOND)=797.738 E(ANGL)=389.562 | | E(DIHE)=4119.472 E(IMPR)=89.336 E(VDW )=1851.820 E(ELEC)=-33245.082 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=73.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-25922.254 grad(E)=1.508 E(BOND)=798.083 E(ANGL)=389.249 | | E(DIHE)=4119.464 E(IMPR)=89.457 E(VDW )=1854.114 E(ELEC)=-33251.568 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=73.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-25922.345 grad(E)=1.300 E(BOND)=797.916 E(ANGL)=389.212 | | E(DIHE)=4119.462 E(IMPR)=89.063 E(VDW )=1853.801 E(ELEC)=-33250.723 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=73.120 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-25926.602 grad(E)=1.223 E(BOND)=797.577 E(ANGL)=389.341 | | E(DIHE)=4119.499 E(IMPR)=88.559 E(VDW )=1855.892 E(ELEC)=-33256.376 | | E(HARM)=0.000 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=73.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-25926.659 grad(E)=1.372 E(BOND)=797.631 E(ANGL)=389.426 | | E(DIHE)=4119.508 E(IMPR)=88.803 E(VDW )=1856.176 E(ELEC)=-33257.110 | | E(HARM)=0.000 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=73.095 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-25930.796 grad(E)=1.377 E(BOND)=796.582 E(ANGL)=389.544 | | E(DIHE)=4119.214 E(IMPR)=88.840 E(VDW )=1858.863 E(ELEC)=-33262.573 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=73.103 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-25930.803 grad(E)=1.322 E(BOND)=796.591 E(ANGL)=389.517 | | E(DIHE)=4119.224 E(IMPR)=88.731 E(VDW )=1858.753 E(ELEC)=-33262.358 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=73.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-25935.247 grad(E)=0.852 E(BOND)=795.145 E(ANGL)=389.024 | | E(DIHE)=4119.074 E(IMPR)=87.932 E(VDW )=1861.257 E(ELEC)=-33266.314 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=73.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-25935.357 grad(E)=0.979 E(BOND)=795.069 E(ANGL)=389.056 | | E(DIHE)=4119.054 E(IMPR)=88.145 E(VDW )=1861.739 E(ELEC)=-33267.041 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=73.094 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-25938.762 grad(E)=0.730 E(BOND)=793.829 E(ANGL)=388.268 | | E(DIHE)=4119.072 E(IMPR)=87.929 E(VDW )=1863.297 E(ELEC)=-33269.871 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=73.016 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-25939.279 grad(E)=1.001 E(BOND)=793.645 E(ANGL)=388.132 | | E(DIHE)=4119.095 E(IMPR)=88.313 E(VDW )=1864.224 E(ELEC)=-33271.481 | | E(HARM)=0.000 E(CDIH)=5.819 E(NCS )=0.000 E(NOE )=72.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0004 ----------------------- | Etotal =-25940.642 grad(E)=1.900 E(BOND)=794.214 E(ANGL)=388.593 | | E(DIHE)=4118.849 E(IMPR)=90.322 E(VDW )=1866.659 E(ELEC)=-33277.892 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=72.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-25941.652 grad(E)=1.080 E(BOND)=793.736 E(ANGL)=388.257 | | E(DIHE)=4118.939 E(IMPR)=88.429 E(VDW )=1865.671 E(ELEC)=-33275.363 | | E(HARM)=0.000 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=72.878 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-25944.811 grad(E)=0.787 E(BOND)=794.265 E(ANGL)=388.531 | | E(DIHE)=4118.764 E(IMPR)=88.243 E(VDW )=1867.082 E(ELEC)=-33280.129 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=72.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-25945.200 grad(E)=1.047 E(BOND)=794.887 E(ANGL)=388.897 | | E(DIHE)=4118.689 E(IMPR)=88.670 E(VDW )=1867.813 E(ELEC)=-33282.484 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=72.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-25948.044 grad(E)=1.332 E(BOND)=795.685 E(ANGL)=388.994 | | E(DIHE)=4118.770 E(IMPR)=89.212 E(VDW )=1869.962 E(ELEC)=-33288.945 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=72.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-25948.109 grad(E)=1.150 E(BOND)=795.504 E(ANGL)=388.924 | | E(DIHE)=4118.756 E(IMPR)=88.860 E(VDW )=1869.672 E(ELEC)=-33288.106 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=72.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-25951.261 grad(E)=0.863 E(BOND)=796.161 E(ANGL)=388.459 | | E(DIHE)=4119.070 E(IMPR)=88.253 E(VDW )=1871.664 E(ELEC)=-33293.282 | | E(HARM)=0.000 E(CDIH)=5.901 E(NCS )=0.000 E(NOE )=72.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-25951.283 grad(E)=0.935 E(BOND)=796.296 E(ANGL)=388.461 | | E(DIHE)=4119.100 E(IMPR)=88.329 E(VDW )=1871.852 E(ELEC)=-33293.753 | | E(HARM)=0.000 E(CDIH)=5.926 E(NCS )=0.000 E(NOE )=72.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-25953.551 grad(E)=0.980 E(BOND)=797.009 E(ANGL)=387.836 | | E(DIHE)=4119.108 E(IMPR)=88.395 E(VDW )=1873.343 E(ELEC)=-33297.622 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=72.445 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-25953.566 grad(E)=1.062 E(BOND)=797.107 E(ANGL)=387.804 | | E(DIHE)=4119.111 E(IMPR)=88.517 E(VDW )=1873.476 E(ELEC)=-33297.956 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=72.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-25955.885 grad(E)=0.961 E(BOND)=798.300 E(ANGL)=387.492 | | E(DIHE)=4119.037 E(IMPR)=88.448 E(VDW )=1875.230 E(ELEC)=-33302.575 | | E(HARM)=0.000 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=72.372 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-25955.885 grad(E)=0.976 E(BOND)=798.327 E(ANGL)=387.492 | | E(DIHE)=4119.036 E(IMPR)=88.470 E(VDW )=1875.259 E(ELEC)=-33302.649 | | E(HARM)=0.000 E(CDIH)=5.810 E(NCS )=0.000 E(NOE )=72.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-25958.536 grad(E)=0.692 E(BOND)=799.031 E(ANGL)=387.376 | | E(DIHE)=4119.166 E(IMPR)=87.922 E(VDW )=1876.759 E(ELEC)=-33306.797 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=72.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-25958.913 grad(E)=0.926 E(BOND)=799.687 E(ANGL)=387.482 | | E(DIHE)=4119.262 E(IMPR)=88.177 E(VDW )=1877.611 E(ELEC)=-33309.053 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=72.243 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-25961.669 grad(E)=0.944 E(BOND)=799.582 E(ANGL)=387.438 | | E(DIHE)=4119.291 E(IMPR)=88.068 E(VDW )=1879.876 E(ELEC)=-33313.872 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=72.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-25961.669 grad(E)=0.955 E(BOND)=799.590 E(ANGL)=387.443 | | E(DIHE)=4119.291 E(IMPR)=88.083 E(VDW )=1879.903 E(ELEC)=-33313.929 | | E(HARM)=0.000 E(CDIH)=5.844 E(NCS )=0.000 E(NOE )=72.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-25963.728 grad(E)=1.119 E(BOND)=798.918 E(ANGL)=387.268 | | E(DIHE)=4119.027 E(IMPR)=88.583 E(VDW )=1882.446 E(ELEC)=-33317.959 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=71.964 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-25963.869 grad(E)=0.872 E(BOND)=798.947 E(ANGL)=387.227 | | E(DIHE)=4119.074 E(IMPR)=88.134 E(VDW )=1881.919 E(ELEC)=-33317.146 | | E(HARM)=0.000 E(CDIH)=5.985 E(NCS )=0.000 E(NOE )=71.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-25966.257 grad(E)=0.705 E(BOND)=798.054 E(ANGL)=386.753 | | E(DIHE)=4119.099 E(IMPR)=87.946 E(VDW )=1883.773 E(ELEC)=-33319.696 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=71.866 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-25966.504 grad(E)=0.939 E(BOND)=797.895 E(ANGL)=386.695 | | E(DIHE)=4119.118 E(IMPR)=88.235 E(VDW )=1884.616 E(ELEC)=-33320.819 | | E(HARM)=0.000 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=71.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-25967.780 grad(E)=1.401 E(BOND)=797.781 E(ANGL)=386.753 | | E(DIHE)=4119.161 E(IMPR)=88.936 E(VDW )=1887.480 E(ELEC)=-33325.388 | | E(HARM)=0.000 E(CDIH)=5.869 E(NCS )=0.000 E(NOE )=71.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-25968.242 grad(E)=0.868 E(BOND)=797.674 E(ANGL)=386.642 | | E(DIHE)=4119.143 E(IMPR)=88.068 E(VDW )=1886.487 E(ELEC)=-33323.836 | | E(HARM)=0.000 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=71.689 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-25970.231 grad(E)=0.579 E(BOND)=797.690 E(ANGL)=386.691 | | E(DIHE)=4119.083 E(IMPR)=87.777 E(VDW )=1888.145 E(ELEC)=-33327.130 | | E(HARM)=0.000 E(CDIH)=5.911 E(NCS )=0.000 E(NOE )=71.602 | | 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= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-25970.497 grad(E)=0.754 E(BOND)=797.931 E(ANGL)=386.867 | | E(DIHE)=4119.062 E(IMPR)=87.971 E(VDW )=1889.033 E(ELEC)=-33328.848 | | E(HARM)=0.000 E(CDIH)=5.930 E(NCS )=0.000 E(NOE )=71.559 | | 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-25972.181 grad(E)=0.952 E(BOND)=798.081 E(ANGL)=386.767 | | E(DIHE)=4118.988 E(IMPR)=88.091 E(VDW )=1891.293 E(ELEC)=-33332.973 | | E(HARM)=0.000 E(CDIH)=5.997 E(NCS )=0.000 E(NOE )=71.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-25972.182 grad(E)=0.942 E(BOND)=798.075 E(ANGL)=386.766 | | E(DIHE)=4118.989 E(IMPR)=88.079 E(VDW )=1891.270 E(ELEC)=-33332.931 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=71.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-25973.819 grad(E)=0.829 E(BOND)=798.362 E(ANGL)=386.560 | | E(DIHE)=4118.944 E(IMPR)=87.896 E(VDW )=1893.696 E(ELEC)=-33336.937 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=71.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-25973.820 grad(E)=0.806 E(BOND)=798.346 E(ANGL)=386.560 | | E(DIHE)=4118.945 E(IMPR)=87.871 E(VDW )=1893.629 E(ELEC)=-33336.828 | | E(HARM)=0.000 E(CDIH)=6.030 E(NCS )=0.000 E(NOE )=71.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-25975.566 grad(E)=0.565 E(BOND)=798.383 E(ANGL)=386.203 | | E(DIHE)=4118.909 E(IMPR)=87.481 E(VDW )=1895.485 E(ELEC)=-33339.661 | | E(HARM)=0.000 E(CDIH)=5.961 E(NCS )=0.000 E(NOE )=71.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-25976.021 grad(E)=0.785 E(BOND)=798.697 E(ANGL)=386.090 | | E(DIHE)=4118.892 E(IMPR)=87.628 E(VDW )=1897.064 E(ELEC)=-33342.020 | | E(HARM)=0.000 E(CDIH)=5.911 E(NCS )=0.000 E(NOE )=71.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-25977.608 grad(E)=1.027 E(BOND)=799.557 E(ANGL)=385.709 | | E(DIHE)=4118.588 E(IMPR)=88.147 E(VDW )=1900.518 E(ELEC)=-33347.907 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=71.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-25977.705 grad(E)=0.815 E(BOND)=799.307 E(ANGL)=385.730 | | E(DIHE)=4118.645 E(IMPR)=87.798 E(VDW )=1899.841 E(ELEC)=-33346.771 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=71.843 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-25979.522 grad(E)=0.669 E(BOND)=800.157 E(ANGL)=385.530 | | E(DIHE)=4118.254 E(IMPR)=88.051 E(VDW )=1902.699 E(ELEC)=-33352.223 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=72.030 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-25979.533 grad(E)=0.722 E(BOND)=800.266 E(ANGL)=385.537 | | E(DIHE)=4118.222 E(IMPR)=88.149 E(VDW )=1902.948 E(ELEC)=-33352.688 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=72.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-25981.293 grad(E)=0.655 E(BOND)=800.702 E(ANGL)=385.426 | | E(DIHE)=4118.111 E(IMPR)=88.135 E(VDW )=1905.359 E(ELEC)=-33357.253 | | E(HARM)=0.000 E(CDIH)=6.012 E(NCS )=0.000 E(NOE )=72.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-25981.388 grad(E)=0.818 E(BOND)=800.946 E(ANGL)=385.463 | | E(DIHE)=4118.085 E(IMPR)=88.339 E(VDW )=1906.077 E(ELEC)=-33358.586 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=72.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-25982.383 grad(E)=1.208 E(BOND)=801.422 E(ANGL)=385.156 | | E(DIHE)=4118.158 E(IMPR)=88.948 E(VDW )=1909.238 E(ELEC)=-33363.717 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=72.472 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-25982.656 grad(E)=0.784 E(BOND)=801.178 E(ANGL)=385.194 | | E(DIHE)=4118.132 E(IMPR)=88.338 E(VDW )=1908.224 E(ELEC)=-33362.094 | | E(HARM)=0.000 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=72.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-25984.286 grad(E)=0.544 E(BOND)=800.922 E(ANGL)=384.821 | | E(DIHE)=4118.052 E(IMPR)=88.189 E(VDW )=1910.155 E(ELEC)=-33364.829 | | E(HARM)=0.000 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=72.522 | | 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= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-25984.589 grad(E)=0.740 E(BOND)=800.972 E(ANGL)=384.725 | | E(DIHE)=4118.009 E(IMPR)=88.441 E(VDW )=1911.448 E(ELEC)=-33366.622 | | E(HARM)=0.000 E(CDIH)=5.836 E(NCS )=0.000 E(NOE )=72.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-25985.917 grad(E)=1.064 E(BOND)=800.421 E(ANGL)=384.744 | | E(DIHE)=4117.925 E(IMPR)=88.586 E(VDW )=1914.393 E(ELEC)=-33370.666 | | E(HARM)=0.000 E(CDIH)=5.897 E(NCS )=0.000 E(NOE )=72.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-25985.988 grad(E)=0.859 E(BOND)=800.463 E(ANGL)=384.700 | | E(DIHE)=4117.939 E(IMPR)=88.357 E(VDW )=1913.846 E(ELEC)=-33369.926 | | E(HARM)=0.000 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=72.749 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-25987.493 grad(E)=0.633 E(BOND)=800.156 E(ANGL)=384.749 | | E(DIHE)=4118.071 E(IMPR)=87.807 E(VDW )=1916.179 E(ELEC)=-33373.313 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=72.878 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-25987.502 grad(E)=0.682 E(BOND)=800.158 E(ANGL)=384.771 | | E(DIHE)=4118.083 E(IMPR)=87.826 E(VDW )=1916.377 E(ELEC)=-33373.595 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=72.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-25988.778 grad(E)=0.524 E(BOND)=799.990 E(ANGL)=384.569 | | E(DIHE)=4118.105 E(IMPR)=87.662 E(VDW )=1917.904 E(ELEC)=-33375.928 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=72.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-25988.950 grad(E)=0.712 E(BOND)=800.028 E(ANGL)=384.541 | | E(DIHE)=4118.123 E(IMPR)=87.847 E(VDW )=1918.718 E(ELEC)=-33377.151 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=72.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-25990.206 grad(E)=0.733 E(BOND)=799.968 E(ANGL)=384.146 | | E(DIHE)=4118.036 E(IMPR)=88.118 E(VDW )=1921.051 E(ELEC)=-33380.473 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=73.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-25990.229 grad(E)=0.642 E(BOND)=799.935 E(ANGL)=384.168 | | E(DIHE)=4118.045 E(IMPR)=87.987 E(VDW )=1920.774 E(ELEC)=-33380.086 | | E(HARM)=0.000 E(CDIH)=5.951 E(NCS )=0.000 E(NOE )=72.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-25991.573 grad(E)=0.498 E(BOND)=799.510 E(ANGL)=383.683 | | E(DIHE)=4118.005 E(IMPR)=88.066 E(VDW )=1922.497 E(ELEC)=-33382.304 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=72.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-25991.702 grad(E)=0.652 E(BOND)=799.452 E(ANGL)=383.557 | | E(DIHE)=4117.996 E(IMPR)=88.312 E(VDW )=1923.229 E(ELEC)=-33383.231 | | E(HARM)=0.000 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=72.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-25993.224 grad(E)=0.691 E(BOND)=799.424 E(ANGL)=383.288 | | E(DIHE)=4117.866 E(IMPR)=88.607 E(VDW )=1925.724 E(ELEC)=-33387.093 | | E(HARM)=0.000 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=72.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-25993.225 grad(E)=0.715 E(BOND)=799.437 E(ANGL)=383.287 | | E(DIHE)=4117.862 E(IMPR)=88.642 E(VDW )=1925.811 E(ELEC)=-33387.225 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=72.891 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-25994.162 grad(E)=1.000 E(BOND)=800.091 E(ANGL)=383.490 | | E(DIHE)=4117.777 E(IMPR)=89.026 E(VDW )=1928.580 E(ELEC)=-33391.987 | | E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=72.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-25994.326 grad(E)=0.697 E(BOND)=799.834 E(ANGL)=383.381 | | E(DIHE)=4117.798 E(IMPR)=88.638 E(VDW )=1927.802 E(ELEC)=-33390.665 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=72.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-25995.667 grad(E)=0.530 E(BOND)=800.406 E(ANGL)=383.588 | | E(DIHE)=4117.789 E(IMPR)=88.272 E(VDW )=1929.791 E(ELEC)=-33394.310 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=72.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-25995.761 grad(E)=0.672 E(BOND)=800.705 E(ANGL)=383.726 | | E(DIHE)=4117.791 E(IMPR)=88.323 E(VDW )=1930.483 E(ELEC)=-33395.561 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=72.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-25996.655 grad(E)=0.921 E(BOND)=801.291 E(ANGL)=383.625 | | E(DIHE)=4117.833 E(IMPR)=88.538 E(VDW )=1933.039 E(ELEC)=-33399.755 | | E(HARM)=0.000 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=72.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-25996.758 grad(E)=0.679 E(BOND)=801.097 E(ANGL)=383.614 | | E(DIHE)=4117.821 E(IMPR)=88.265 E(VDW )=1932.413 E(ELEC)=-33398.739 | | E(HARM)=0.000 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=72.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-25997.914 grad(E)=0.534 E(BOND)=801.254 E(ANGL)=383.264 | | E(DIHE)=4117.907 E(IMPR)=87.899 E(VDW )=1934.345 E(ELEC)=-33401.400 | | E(HARM)=0.000 E(CDIH)=6.065 E(NCS )=0.000 E(NOE )=72.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-25997.945 grad(E)=0.622 E(BOND)=801.337 E(ANGL)=383.232 | | E(DIHE)=4117.926 E(IMPR)=87.921 E(VDW )=1934.719 E(ELEC)=-33401.908 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=72.749 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-25998.832 grad(E)=0.773 E(BOND)=801.520 E(ANGL)=383.154 | | E(DIHE)=4117.947 E(IMPR)=87.787 E(VDW )=1936.625 E(ELEC)=-33404.652 | | E(HARM)=0.000 E(CDIH)=6.057 E(NCS )=0.000 E(NOE )=72.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-25998.842 grad(E)=0.695 E(BOND)=801.486 E(ANGL)=383.152 | | E(DIHE)=4117.944 E(IMPR)=87.732 E(VDW )=1936.438 E(ELEC)=-33404.385 | | E(HARM)=0.000 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=72.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-26000.001 grad(E)=0.485 E(BOND)=801.741 E(ANGL)=383.264 | | E(DIHE)=4117.925 E(IMPR)=87.597 E(VDW )=1937.999 E(ELEC)=-33407.225 | | E(HARM)=0.000 E(CDIH)=5.992 E(NCS )=0.000 E(NOE )=72.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-26000.109 grad(E)=0.621 E(BOND)=801.945 E(ANGL)=383.371 | | E(DIHE)=4117.921 E(IMPR)=87.730 E(VDW )=1938.649 E(ELEC)=-33408.390 | | E(HARM)=0.000 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=72.697 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-26001.389 grad(E)=0.486 E(BOND)=802.174 E(ANGL)=383.654 | | E(DIHE)=4117.864 E(IMPR)=87.611 E(VDW )=1940.295 E(ELEC)=-33411.592 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=72.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-26001.490 grad(E)=0.623 E(BOND)=802.355 E(ANGL)=383.824 | | E(DIHE)=4117.850 E(IMPR)=87.755 E(VDW )=1940.914 E(ELEC)=-33412.776 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=72.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-26002.622 grad(E)=0.805 E(BOND)=802.110 E(ANGL)=383.837 | | E(DIHE)=4117.624 E(IMPR)=87.881 E(VDW )=1943.184 E(ELEC)=-33415.831 | | E(HARM)=0.000 E(CDIH)=6.062 E(NCS )=0.000 E(NOE )=72.510 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-26002.660 grad(E)=0.676 E(BOND)=802.094 E(ANGL)=383.801 | | E(DIHE)=4117.657 E(IMPR)=87.749 E(VDW )=1942.833 E(ELEC)=-33415.368 | | E(HARM)=0.000 E(CDIH)=6.047 E(NCS )=0.000 E(NOE )=72.526 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-26003.538 grad(E)=0.743 E(BOND)=801.671 E(ANGL)=383.722 | | E(DIHE)=4117.517 E(IMPR)=87.745 E(VDW )=1944.684 E(ELEC)=-33417.364 | | E(HARM)=0.000 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=72.430 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-26003.596 grad(E)=0.579 E(BOND)=801.710 E(ANGL)=383.709 | | E(DIHE)=4117.543 E(IMPR)=87.595 E(VDW )=1944.310 E(ELEC)=-33416.967 | | E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=72.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-26004.484 grad(E)=0.505 E(BOND)=801.340 E(ANGL)=383.581 | | E(DIHE)=4117.427 E(IMPR)=87.551 E(VDW )=1945.330 E(ELEC)=-33418.093 | | E(HARM)=0.000 E(CDIH)=5.992 E(NCS )=0.000 E(NOE )=72.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-26004.570 grad(E)=0.674 E(BOND)=801.259 E(ANGL)=383.569 | | E(DIHE)=4117.379 E(IMPR)=87.691 E(VDW )=1945.766 E(ELEC)=-33418.565 | | E(HARM)=0.000 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=72.363 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-26005.433 grad(E)=0.629 E(BOND)=801.199 E(ANGL)=383.657 | | E(DIHE)=4117.277 E(IMPR)=87.519 E(VDW )=1947.198 E(ELEC)=-33420.487 | | E(HARM)=0.000 E(CDIH)=5.918 E(NCS )=0.000 E(NOE )=72.287 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-26005.444 grad(E)=0.561 E(BOND)=801.186 E(ANGL)=383.636 | | E(DIHE)=4117.287 E(IMPR)=87.472 E(VDW )=1947.050 E(ELEC)=-33420.292 | | E(HARM)=0.000 E(CDIH)=5.922 E(NCS )=0.000 E(NOE )=72.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-26006.316 grad(E)=0.443 E(BOND)=801.180 E(ANGL)=383.722 | | E(DIHE)=4117.264 E(IMPR)=87.332 E(VDW )=1947.825 E(ELEC)=-33421.853 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=72.258 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-26006.522 grad(E)=0.653 E(BOND)=801.309 E(ANGL)=383.876 | | E(DIHE)=4117.252 E(IMPR)=87.446 E(VDW )=1948.437 E(ELEC)=-33423.061 | | E(HARM)=0.000 E(CDIH)=5.987 E(NCS )=0.000 E(NOE )=72.233 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-26007.232 grad(E)=0.813 E(BOND)=801.578 E(ANGL)=384.130 | | E(DIHE)=4117.093 E(IMPR)=87.649 E(VDW )=1949.775 E(ELEC)=-33425.645 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=72.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-26007.325 grad(E)=0.583 E(BOND)=801.462 E(ANGL)=384.034 | | E(DIHE)=4117.132 E(IMPR)=87.412 E(VDW )=1949.431 E(ELEC)=-33424.991 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=72.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-26008.231 grad(E)=0.392 E(BOND)=801.384 E(ANGL)=383.897 | | E(DIHE)=4117.044 E(IMPR)=87.291 E(VDW )=1950.245 E(ELEC)=-33426.191 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=72.184 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-26008.434 grad(E)=0.523 E(BOND)=801.465 E(ANGL)=383.888 | | E(DIHE)=4116.983 E(IMPR)=87.409 E(VDW )=1950.867 E(ELEC)=-33427.085 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=72.170 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-26009.454 grad(E)=0.489 E(BOND)=801.684 E(ANGL)=383.486 | | E(DIHE)=4117.115 E(IMPR)=87.158 E(VDW )=1951.973 E(ELEC)=-33428.851 | | E(HARM)=0.000 E(CDIH)=5.859 E(NCS )=0.000 E(NOE )=72.120 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-26009.474 grad(E)=0.559 E(BOND)=801.758 E(ANGL)=383.447 | | E(DIHE)=4117.138 E(IMPR)=87.189 E(VDW )=1952.149 E(ELEC)=-33429.126 | | E(HARM)=0.000 E(CDIH)=5.859 E(NCS )=0.000 E(NOE )=72.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-26010.227 grad(E)=0.763 E(BOND)=802.457 E(ANGL)=383.301 | | E(DIHE)=4117.142 E(IMPR)=87.185 E(VDW )=1953.461 E(ELEC)=-33431.814 | | E(HARM)=0.000 E(CDIH)=5.957 E(NCS )=0.000 E(NOE )=72.084 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-26010.288 grad(E)=0.587 E(BOND)=802.261 E(ANGL)=383.303 | | E(DIHE)=4117.140 E(IMPR)=87.046 E(VDW )=1953.175 E(ELEC)=-33431.236 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=72.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-26011.189 grad(E)=0.485 E(BOND)=802.805 E(ANGL)=383.324 | | E(DIHE)=4116.950 E(IMPR)=87.049 E(VDW )=1954.256 E(ELEC)=-33433.633 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=72.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-26011.200 grad(E)=0.537 E(BOND)=802.894 E(ANGL)=383.342 | | E(DIHE)=4116.928 E(IMPR)=87.101 E(VDW )=1954.386 E(ELEC)=-33433.916 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=72.084 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-26011.894 grad(E)=0.669 E(BOND)=803.012 E(ANGL)=383.158 | | E(DIHE)=4116.900 E(IMPR)=87.359 E(VDW )=1955.471 E(ELEC)=-33435.753 | | E(HARM)=0.000 E(CDIH)=5.901 E(NCS )=0.000 E(NOE )=72.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-26011.900 grad(E)=0.615 E(BOND)=802.991 E(ANGL)=383.165 | | E(DIHE)=4116.902 E(IMPR)=87.300 E(VDW )=1955.385 E(ELEC)=-33435.608 | | E(HARM)=0.000 E(CDIH)=5.907 E(NCS )=0.000 E(NOE )=72.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-26012.715 grad(E)=0.427 E(BOND)=802.860 E(ANGL)=382.928 | | E(DIHE)=4116.945 E(IMPR)=87.246 E(VDW )=1956.344 E(ELEC)=-33436.886 | | E(HARM)=0.000 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=72.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-26012.738 grad(E)=0.496 E(BOND)=802.868 E(ANGL)=382.903 | | E(DIHE)=4116.954 E(IMPR)=87.311 E(VDW )=1956.535 E(ELEC)=-33437.137 | | E(HARM)=0.000 E(CDIH)=5.820 E(NCS )=0.000 E(NOE )=72.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-26013.475 grad(E)=0.411 E(BOND)=802.480 E(ANGL)=382.763 | | E(DIHE)=4116.929 E(IMPR)=87.295 E(VDW )=1957.218 E(ELEC)=-33437.971 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=71.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-26013.586 grad(E)=0.578 E(BOND)=802.344 E(ANGL)=382.740 | | E(DIHE)=4116.917 E(IMPR)=87.435 E(VDW )=1957.610 E(ELEC)=-33438.440 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=71.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-26014.121 grad(E)=0.724 E(BOND)=802.133 E(ANGL)=382.789 | | E(DIHE)=4116.929 E(IMPR)=87.720 E(VDW )=1958.584 E(ELEC)=-33440.071 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=71.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-26014.205 grad(E)=0.506 E(BOND)=802.149 E(ANGL)=382.751 | | E(DIHE)=4116.925 E(IMPR)=87.489 E(VDW )=1958.318 E(ELEC)=-33439.634 | | E(HARM)=0.000 E(CDIH)=5.907 E(NCS )=0.000 E(NOE )=71.890 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-26014.879 grad(E)=0.345 E(BOND)=802.131 E(ANGL)=382.841 | | E(DIHE)=4116.872 E(IMPR)=87.532 E(VDW )=1958.816 E(ELEC)=-33440.795 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=71.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-26015.027 grad(E)=0.467 E(BOND)=802.224 E(ANGL)=382.975 | | E(DIHE)=4116.838 E(IMPR)=87.718 E(VDW )=1959.191 E(ELEC)=-33441.651 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=71.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-26015.735 grad(E)=0.497 E(BOND)=802.368 E(ANGL)=383.124 | | E(DIHE)=4116.873 E(IMPR)=87.577 E(VDW )=1959.872 E(ELEC)=-33443.116 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=71.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-26015.735 grad(E)=0.503 E(BOND)=802.372 E(ANGL)=383.128 | | E(DIHE)=4116.874 E(IMPR)=87.580 E(VDW )=1959.881 E(ELEC)=-33443.136 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=71.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-26016.452 grad(E)=0.498 E(BOND)=802.435 E(ANGL)=383.072 | | E(DIHE)=4116.861 E(IMPR)=87.444 E(VDW )=1960.485 E(ELEC)=-33444.323 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=71.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-26016.452 grad(E)=0.504 E(BOND)=802.438 E(ANGL)=383.072 | | E(DIHE)=4116.861 E(IMPR)=87.448 E(VDW )=1960.492 E(ELEC)=-33444.337 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=71.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-26017.173 grad(E)=0.511 E(BOND)=802.462 E(ANGL)=382.961 | | E(DIHE)=4116.772 E(IMPR)=87.456 E(VDW )=1961.020 E(ELEC)=-33445.523 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=71.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-26017.173 grad(E)=0.515 E(BOND)=802.463 E(ANGL)=382.961 | | E(DIHE)=4116.771 E(IMPR)=87.459 E(VDW )=1961.024 E(ELEC)=-33445.531 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=71.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-26017.668 grad(E)=0.724 E(BOND)=802.660 E(ANGL)=382.992 | | E(DIHE)=4116.758 E(IMPR)=87.630 E(VDW )=1961.610 E(ELEC)=-33447.050 | | E(HARM)=0.000 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=71.791 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-26017.722 grad(E)=0.538 E(BOND)=802.582 E(ANGL)=382.965 | | E(DIHE)=4116.760 E(IMPR)=87.475 E(VDW )=1961.468 E(ELEC)=-33446.689 | | E(HARM)=0.000 E(CDIH)=5.937 E(NCS )=0.000 E(NOE )=71.780 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-26018.392 grad(E)=0.376 E(BOND)=802.857 E(ANGL)=382.993 | | E(DIHE)=4116.805 E(IMPR)=87.380 E(VDW )=1961.929 E(ELEC)=-33448.042 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=71.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-26018.426 grad(E)=0.457 E(BOND)=802.973 E(ANGL)=383.026 | | E(DIHE)=4116.819 E(IMPR)=87.437 E(VDW )=1962.062 E(ELEC)=-33448.421 | | E(HARM)=0.000 E(CDIH)=5.895 E(NCS )=0.000 E(NOE )=71.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-26019.063 grad(E)=0.392 E(BOND)=803.223 E(ANGL)=382.905 | | E(DIHE)=4116.781 E(IMPR)=87.484 E(VDW )=1962.494 E(ELEC)=-33449.561 | | E(HARM)=0.000 E(CDIH)=5.873 E(NCS )=0.000 E(NOE )=71.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-26019.107 grad(E)=0.502 E(BOND)=803.356 E(ANGL)=382.894 | | E(DIHE)=4116.770 E(IMPR)=87.588 E(VDW )=1962.644 E(ELEC)=-33449.949 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=71.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-26019.549 grad(E)=0.627 E(BOND)=803.561 E(ANGL)=382.664 | | E(DIHE)=4116.580 E(IMPR)=87.891 E(VDW )=1963.199 E(ELEC)=-33450.979 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=71.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-26019.611 grad(E)=0.448 E(BOND)=803.474 E(ANGL)=382.701 | | E(DIHE)=4116.628 E(IMPR)=87.699 E(VDW )=1963.053 E(ELEC)=-33450.714 | | E(HARM)=0.000 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=71.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-26020.174 grad(E)=0.334 E(BOND)=803.300 E(ANGL)=382.497 | | E(DIHE)=4116.546 E(IMPR)=87.714 E(VDW )=1963.355 E(ELEC)=-33451.106 | | E(HARM)=0.000 E(CDIH)=5.890 E(NCS )=0.000 E(NOE )=71.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-26020.267 grad(E)=0.464 E(BOND)=803.266 E(ANGL)=382.418 | | E(DIHE)=4116.498 E(IMPR)=87.840 E(VDW )=1963.543 E(ELEC)=-33451.340 | | E(HARM)=0.000 E(CDIH)=5.900 E(NCS )=0.000 E(NOE )=71.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-26020.740 grad(E)=0.597 E(BOND)=803.164 E(ANGL)=382.192 | | E(DIHE)=4116.546 E(IMPR)=88.034 E(VDW )=1964.075 E(ELEC)=-33452.190 | | E(HARM)=0.000 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=71.526 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-26020.780 grad(E)=0.456 E(BOND)=803.159 E(ANGL)=382.224 | | E(DIHE)=4116.535 E(IMPR)=87.899 E(VDW )=1963.957 E(ELEC)=-33452.006 | | E(HARM)=0.000 E(CDIH)=5.910 E(NCS )=0.000 E(NOE )=71.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-26021.385 grad(E)=0.368 E(BOND)=803.107 E(ANGL)=382.097 | | E(DIHE)=4116.561 E(IMPR)=87.772 E(VDW )=1964.483 E(ELEC)=-33452.778 | | E(HARM)=0.000 E(CDIH)=5.910 E(NCS )=0.000 E(NOE )=71.464 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-26021.415 grad(E)=0.451 E(BOND)=803.130 E(ANGL)=382.088 | | E(DIHE)=4116.569 E(IMPR)=87.802 E(VDW )=1964.629 E(ELEC)=-33452.988 | | E(HARM)=0.000 E(CDIH)=5.912 E(NCS )=0.000 E(NOE )=71.443 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-26021.832 grad(E)=0.687 E(BOND)=802.978 E(ANGL)=382.055 | | E(DIHE)=4116.487 E(IMPR)=87.937 E(VDW )=1965.380 E(ELEC)=-33453.918 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=71.346 | | 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= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-26021.881 grad(E)=0.508 E(BOND)=802.988 E(ANGL)=382.046 | | E(DIHE)=4116.506 E(IMPR)=87.802 E(VDW )=1965.194 E(ELEC)=-33453.692 | | E(HARM)=0.000 E(CDIH)=5.905 E(NCS )=0.000 E(NOE )=71.370 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-26022.422 grad(E)=0.356 E(BOND)=802.752 E(ANGL)=382.017 | | E(DIHE)=4116.502 E(IMPR)=87.709 E(VDW )=1965.735 E(ELEC)=-33454.322 | | E(HARM)=0.000 E(CDIH)=5.878 E(NCS )=0.000 E(NOE )=71.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-26022.436 grad(E)=0.413 E(BOND)=802.729 E(ANGL)=382.025 | | E(DIHE)=4116.501 E(IMPR)=87.740 E(VDW )=1965.840 E(ELEC)=-33454.441 | | E(HARM)=0.000 E(CDIH)=5.874 E(NCS )=0.000 E(NOE )=71.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-26022.951 grad(E)=0.292 E(BOND)=802.438 E(ANGL)=381.924 | | E(DIHE)=4116.620 E(IMPR)=87.534 E(VDW )=1966.254 E(ELEC)=-33454.817 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=71.262 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-26023.060 grad(E)=0.402 E(BOND)=802.309 E(ANGL)=381.897 | | E(DIHE)=4116.707 E(IMPR)=87.509 E(VDW )=1966.555 E(ELEC)=-33455.084 | | E(HARM)=0.000 E(CDIH)=5.808 E(NCS )=0.000 E(NOE )=71.238 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-26023.551 grad(E)=0.546 E(BOND)=802.267 E(ANGL)=381.631 | | E(DIHE)=4116.690 E(IMPR)=87.583 E(VDW )=1967.206 E(ELEC)=-33455.912 | | E(HARM)=0.000 E(CDIH)=5.778 E(NCS )=0.000 E(NOE )=71.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-26023.566 grad(E)=0.464 E(BOND)=802.252 E(ANGL)=381.657 | | E(DIHE)=4116.692 E(IMPR)=87.525 E(VDW )=1967.111 E(ELEC)=-33455.793 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=71.210 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-26024.036 grad(E)=0.445 E(BOND)=802.463 E(ANGL)=381.479 | | E(DIHE)=4116.629 E(IMPR)=87.572 E(VDW )=1967.592 E(ELEC)=-33456.756 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=71.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-26024.039 grad(E)=0.415 E(BOND)=802.443 E(ANGL)=381.487 | | E(DIHE)=4116.633 E(IMPR)=87.548 E(VDW )=1967.561 E(ELEC)=-33456.694 | | E(HARM)=0.000 E(CDIH)=5.794 E(NCS )=0.000 E(NOE )=71.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-26024.536 grad(E)=0.321 E(BOND)=802.641 E(ANGL)=381.463 | | E(DIHE)=4116.640 E(IMPR)=87.482 E(VDW )=1967.803 E(ELEC)=-33457.558 | | E(HARM)=0.000 E(CDIH)=5.820 E(NCS )=0.000 E(NOE )=71.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-26024.591 grad(E)=0.427 E(BOND)=802.785 E(ANGL)=381.484 | | E(DIHE)=4116.645 E(IMPR)=87.530 E(VDW )=1967.919 E(ELEC)=-33457.956 | | E(HARM)=0.000 E(CDIH)=5.836 E(NCS )=0.000 E(NOE )=71.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-26024.899 grad(E)=0.605 E(BOND)=803.112 E(ANGL)=381.424 | | E(DIHE)=4116.727 E(IMPR)=87.601 E(VDW )=1968.198 E(ELEC)=-33458.960 | | E(HARM)=0.000 E(CDIH)=5.864 E(NCS )=0.000 E(NOE )=71.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-26024.974 grad(E)=0.401 E(BOND)=802.983 E(ANGL)=381.425 | | E(DIHE)=4116.701 E(IMPR)=87.462 E(VDW )=1968.111 E(ELEC)=-33458.654 | | E(HARM)=0.000 E(CDIH)=5.854 E(NCS )=0.000 E(NOE )=71.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-26025.449 grad(E)=0.285 E(BOND)=803.022 E(ANGL)=381.281 | | E(DIHE)=4116.612 E(IMPR)=87.446 E(VDW )=1968.213 E(ELEC)=-33458.982 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=71.123 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-26025.539 grad(E)=0.392 E(BOND)=803.127 E(ANGL)=381.234 | | E(DIHE)=4116.555 E(IMPR)=87.521 E(VDW )=1968.286 E(ELEC)=-33459.197 | | E(HARM)=0.000 E(CDIH)=5.824 E(NCS )=0.000 E(NOE )=71.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-26025.742 grad(E)=0.762 E(BOND)=803.204 E(ANGL)=381.207 | | E(DIHE)=4116.335 E(IMPR)=87.812 E(VDW )=1968.383 E(ELEC)=-33459.558 | | E(HARM)=0.000 E(CDIH)=5.790 E(NCS )=0.000 E(NOE )=71.086 | | 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-26025.869 grad(E)=0.447 E(BOND)=803.143 E(ANGL)=381.198 | | E(DIHE)=4116.418 E(IMPR)=87.552 E(VDW )=1968.343 E(ELEC)=-33459.421 | | E(HARM)=0.000 E(CDIH)=5.803 E(NCS )=0.000 E(NOE )=71.095 | | 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= 195 ------ stepsize= 0.0001 ----------------------- | Etotal =-26026.307 grad(E)=0.292 E(BOND)=803.156 E(ANGL)=381.183 | | E(DIHE)=4116.346 E(IMPR)=87.469 E(VDW )=1968.320 E(ELEC)=-33459.656 | | E(HARM)=0.000 E(CDIH)=5.790 E(NCS )=0.000 E(NOE )=71.086 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-26026.360 grad(E)=0.375 E(BOND)=803.211 E(ANGL)=381.204 | | E(DIHE)=4116.312 E(IMPR)=87.504 E(VDW )=1968.311 E(ELEC)=-33459.769 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=71.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-26026.799 grad(E)=0.300 E(BOND)=803.225 E(ANGL)=381.126 | | E(DIHE)=4116.304 E(IMPR)=87.486 E(VDW )=1968.160 E(ELEC)=-33460.001 | | E(HARM)=0.000 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=71.087 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-26026.839 grad(E)=0.391 E(BOND)=803.265 E(ANGL)=381.116 | | E(DIHE)=4116.304 E(IMPR)=87.553 E(VDW )=1968.102 E(ELEC)=-33460.093 | | E(HARM)=0.000 E(CDIH)=5.826 E(NCS )=0.000 E(NOE )=71.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-26027.265 grad(E)=0.438 E(BOND)=803.200 E(ANGL)=381.041 | | E(DIHE)=4116.235 E(IMPR)=87.548 E(VDW )=1967.810 E(ELEC)=-33460.104 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=71.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-26027.270 grad(E)=0.392 E(BOND)=803.194 E(ANGL)=381.041 | | E(DIHE)=4116.242 E(IMPR)=87.523 E(VDW )=1967.838 E(ELEC)=-33460.103 | | E(HARM)=0.000 E(CDIH)=5.863 E(NCS )=0.000 E(NOE )=71.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.019, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.065 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.225 E(NOE)= 2.526 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.058 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.218 E(NOE)= 2.371 ========== spectrum 1 restraint 2655 ========== set-i-atoms 384 LEU HA set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 3.428 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.218 E(NOE)= 2.379 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 3 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 3 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 43 ========== set-i-atoms 84 LEU HA set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 3.403 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.193 E(NOE)= 1.872 ========== spectrum 1 restraint 261 ========== set-i-atoms 38 TRP HZ2 set-j-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 R= 5.267 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.137 E(NOE)= 0.943 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.065 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.225 E(NOE)= 2.526 ========== spectrum 1 restraint 460 ========== set-i-atoms 33 GLU HA set-j-atoms 36 ARG HD2 R= 5.167 NOE= 0.00 (- 0.00/+ 5.03) Delta= -0.137 E(NOE)= 0.941 ========== spectrum 1 restraint 462 ========== set-i-atoms 36 ARG HN set-j-atoms 36 ARG HD1 R= 5.649 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.149 E(NOE)= 1.112 ========== spectrum 1 restraint 469 ========== set-i-atoms 36 ARG HG1 set-j-atoms 40 ARG HN R= 5.446 NOE= 0.00 (- 0.00/+ 5.30) Delta= -0.146 E(NOE)= 1.060 ========== spectrum 1 restraint 512 ========== set-i-atoms 42 GLU HN set-j-atoms 43 VAL HG11 43 VAL HG12 43 VAL HG13 R= 5.623 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.123 E(NOE)= 0.756 ========== spectrum 1 restraint 952 ========== set-i-atoms 35 CYS HB2 set-j-atoms 354 VAL HG11 354 VAL HG12 354 VAL HG13 R= 5.205 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.125 E(NOE)= 0.783 ========== spectrum 1 restraint 961 ========== set-i-atoms 39 LEU HG set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.911 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.121 E(NOE)= 0.733 ========== spectrum 1 restraint 975 ========== set-i-atoms 49 MET HA set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.202 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.142 E(NOE)= 1.002 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.346 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.126 E(NOE)= 0.792 ========== spectrum 1 restraint 1372 ========== set-i-atoms 43 VAL HN set-j-atoms 43 VAL HG11 43 VAL HG12 43 VAL HG13 R= 3.727 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.117 E(NOE)= 0.688 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.646 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.146 E(NOE)= 1.073 ========== spectrum 1 restraint 1440 ========== set-i-atoms 73 GLN HE21 set-j-atoms 84 LEU HB2 R= 5.617 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.117 E(NOE)= 0.686 ========== spectrum 1 restraint 1456 ========== set-i-atoms 83 ALA HN set-j-atoms 324 PRO HG1 R= 5.366 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.136 E(NOE)= 0.924 ========== spectrum 1 restraint 1483 ========== set-i-atoms 37 GLN HA set-j-atoms 37 GLN HE22 R= 5.679 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.179 E(NOE)= 1.608 ========== spectrum 1 restraint 1600 ========== set-i-atoms 13 PHE HD1 13 PHE HD2 set-j-atoms 31 LEU HG R= 4.468 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.128 E(NOE)= 0.818 ========== spectrum 1 restraint 1613 ========== set-i-atoms 17 HIS HD2 set-j-atoms 19 GLU HB2 R= 5.273 NOE= 0.00 (- 0.00/+ 5.16) Delta= -0.113 E(NOE)= 0.635 ========== spectrum 1 restraint 1617 ========== set-i-atoms 82 ALA HB1 82 ALA HB2 82 ALA HB3 set-j-atoms 325 GLN HB1 325 GLN HB2 R= 3.702 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.192 E(NOE)= 1.841 ========== spectrum 1 restraint 1640 ========== set-i-atoms 18 TYR HD1 18 TYR HD2 set-j-atoms 362 LEU HB2 R= 4.990 NOE= 0.00 (- 0.00/+ 4.80) Delta= -0.190 E(NOE)= 1.796 ========== spectrum 1 restraint 1659 ========== set-i-atoms 24 PRO HG1 set-j-atoms 385 VAL HB R= 4.430 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.120 E(NOE)= 0.715 ========== spectrum 1 restraint 1807 ========== set-i-atoms 347 GLU HN set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 5.586 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.106 E(NOE)= 0.559 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.058 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.218 E(NOE)= 2.371 ========== 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)= 0.503 ========== spectrum 1 restraint 2028 ========== set-i-atoms 327 ALA HA set-j-atoms 330 GLN HG1 R= 4.938 NOE= 0.00 (- 0.00/+ 4.81) Delta= -0.128 E(NOE)= 0.815 ========== spectrum 1 restraint 2066 ========== set-i-atoms 332 ARG HG1 332 ARG HG2 set-j-atoms 333 GLU HB1 333 GLU HB2 R= 4.349 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.119 E(NOE)= 0.709 ========== spectrum 1 restraint 2109 ========== set-i-atoms 333 GLU HA set-j-atoms 336 ARG HD1 R= 5.508 NOE= 0.00 (- 0.00/+ 5.37) Delta= -0.138 E(NOE)= 0.957 ========== spectrum 1 restraint 2112 ========== set-i-atoms 336 ARG HN set-j-atoms 336 ARG HD1 R= 5.647 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.147 E(NOE)= 1.078 ========== spectrum 1 restraint 2118 ========== set-i-atoms 336 ARG HG1 set-j-atoms 340 ARG HN R= 5.425 NOE= 0.00 (- 0.00/+ 5.30) Delta= -0.125 E(NOE)= 0.775 ========== spectrum 1 restraint 2156 ========== set-i-atoms 342 GLU HN set-j-atoms 343 VAL HG11 343 VAL HG12 343 VAL HG13 R= 5.622 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.122 E(NOE)= 0.745 ========== spectrum 1 restraint 2175 ========== set-i-atoms 345 SER HA set-j-atoms 346 LYS HE1 R= 5.481 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.101 E(NOE)= 0.513 ========== spectrum 1 restraint 2575 ========== set-i-atoms 54 VAL HG11 54 VAL HG12 54 VAL HG13 set-j-atoms 335 CYS HB2 R= 5.225 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.145 E(NOE)= 1.046 ========== spectrum 1 restraint 2583 ========== set-i-atoms 339 LEU HG set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.901 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.111 E(NOE)= 0.615 ========== spectrum 1 restraint 2598 ========== set-i-atoms 349 MET HA set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.209 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.149 E(NOE)= 1.114 ========== 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= 4.413 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.103 E(NOE)= 0.532 ========== spectrum 1 restraint 2655 ========== set-i-atoms 384 LEU HA set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 3.428 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.218 E(NOE)= 2.379 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.340 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.120 E(NOE)= 0.725 ========== spectrum 1 restraint 2997 ========== set-i-atoms 343 VAL HN set-j-atoms 343 VAL HG11 343 VAL HG12 343 VAL HG13 R= 3.725 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.115 E(NOE)= 0.662 ========== spectrum 1 restraint 3010 ========== set-i-atoms 39 LEU HD21 39 LEU HD22 39 LEU HD23 set-j-atoms 353 LEU HN R= 5.638 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.138 E(NOE)= 0.945 ========== spectrum 1 restraint 3085 ========== set-i-atoms 24 PRO HG1 set-j-atoms 383 ALA HN R= 5.403 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.173 E(NOE)= 1.500 ========== spectrum 1 restraint 3115 ========== set-i-atoms 337 GLN HA set-j-atoms 337 GLN HE22 R= 5.683 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.183 E(NOE)= 1.682 ========== spectrum 1 restraint 3199 ========== set-i-atoms 338 TRP HZ2 set-j-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 R= 5.269 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.139 E(NOE)= 0.961 ========== spectrum 1 restraint 3259 ========== set-i-atoms 317 HIS HD2 set-j-atoms 319 GLU HB2 R= 5.270 NOE= 0.00 (- 0.00/+ 5.16) Delta= -0.110 E(NOE)= 0.605 ========== spectrum 1 restraint 3263 ========== set-i-atoms 25 GLN HB1 25 GLN HB2 set-j-atoms 382 ALA HB1 382 ALA HB2 382 ALA HB3 R= 3.687 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.177 E(NOE)= 1.568 ========== spectrum 1 restraint 3295 ========== set-i-atoms 62 LEU HG set-j-atoms 318 TYR HE1 318 TYR HE2 R= 5.071 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.121 E(NOE)= 0.737 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 45 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 45 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 45.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.187123E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.604 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.603752 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 11 N | 11 CA ) 1.405 1.458 -0.053 0.705 250.000 ( 19 N | 19 CA ) 1.405 1.458 -0.053 0.697 250.000 ( 319 N | 319 CA ) 1.407 1.458 -0.051 0.638 250.000 ( 337 CD | 337 NE2 ) 1.275 1.328 -0.053 0.707 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.179136E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 HH11| 10 NH1 | 10 HH12) 113.043 120.002 -6.959 0.738 50.000 ( 11 HN | 11 N | 11 CA ) 113.467 119.237 -5.769 0.507 50.000 ( 11 CB | 11 CG | 11 HG ) 100.519 109.249 -8.730 1.161 50.000 ( 25 CA | 25 CB | 25 HB1 ) 104.244 109.283 -5.039 0.387 50.000 ( 33 N | 33 CA | 33 HA ) 113.358 108.051 5.307 0.429 50.000 ( 36 HN | 36 N | 36 CA ) 113.745 119.237 -5.492 0.459 50.000 ( 40 HH11| 40 NH1 | 40 HH12) 113.064 120.002 -6.937 0.733 50.000 ( 49 CG | 49 SD | 49 CE ) 95.890 100.899 -5.009 1.911 250.000 ( 53 CB | 53 CA | 53 C ) 115.240 110.109 5.131 2.005 250.000 ( 55 CA | 55 CB | 55 HB1 ) 103.166 109.283 -6.117 0.570 50.000 ( 74 N | 74 CA | 74 HA ) 102.280 108.051 -5.771 0.507 50.000 ( 74 N | 74 CA | 74 CB ) 116.887 110.476 6.411 3.130 250.000 ( 74 HH11| 74 NH1 | 74 HH12) 114.825 120.002 -5.176 0.408 50.000 ( 84 N | 84 CA | 84 HA ) 100.888 108.051 -7.163 0.782 50.000 ( 84 N | 84 CA | 84 CB ) 115.512 110.476 5.035 1.931 250.000 ( 89 HH11| 89 NH1 | 89 HH12) 114.229 120.002 -5.772 0.507 50.000 ( 310 CZ | 310 NH1 | 310 HH12) 126.120 119.999 6.121 0.571 50.000 ( 310 HH11| 310 NH1 | 310 HH12) 111.607 120.002 -8.394 1.073 50.000 ( 311 HN | 311 N | 311 CA ) 113.215 119.237 -6.022 0.552 50.000 ( 311 CB | 311 CG | 311 HG ) 100.445 109.249 -8.804 1.181 50.000 ( 312 HH11| 312 NH1 | 312 HH12) 114.589 120.002 -5.413 0.446 50.000 ( 332 HH11| 332 NH1 | 332 HH12) 114.976 120.002 -5.026 0.385 50.000 ( 333 N | 333 CA | 333 HA ) 113.767 108.051 5.717 0.498 50.000 ( 335 CA | 335 CB | 335 HB2 ) 114.355 109.283 5.071 0.392 50.000 ( 336 HN | 336 N | 336 CA ) 114.105 119.237 -5.132 0.401 50.000 ( 336 HH11| 336 NH1 | 336 HH12) 113.436 120.002 -6.565 0.657 50.000 ( 340 HH11| 340 NH1 | 340 HH12) 113.442 120.002 -6.560 0.655 50.000 ( 340 HH21| 340 NH2 | 340 HH22) 113.791 120.002 -6.211 0.588 50.000 ( 347 N | 347 CA | 347 HA ) 101.546 108.051 -6.505 0.645 50.000 ( 347 N | 347 CA | 347 CB ) 116.450 110.476 5.974 2.717 250.000 ( 347 HA | 347 CA | 347 C ) 101.934 108.991 -7.058 0.759 50.000 ( 349 CG | 349 SD | 349 CE ) 95.764 100.899 -5.135 2.008 250.000 ( 353 CB | 353 CA | 353 C ) 115.530 110.109 5.420 2.237 250.000 ( 355 CA | 355 CB | 355 HB1 ) 102.772 109.283 -6.512 0.646 50.000 ( 362 CA | 362 CB | 362 HB2 ) 102.657 109.283 -6.626 0.669 50.000 ( 369 HH11| 369 NH1 | 369 HH12) 114.631 120.002 -5.371 0.439 50.000 ( 374 CZ | 374 NH1 | 374 HH11) 125.392 119.999 5.393 0.443 50.000 ( 384 N | 384 CA | 384 HA ) 100.375 108.051 -7.676 0.897 50.000 ( 384 N | 384 CA | 384 CB ) 115.644 110.476 5.168 2.034 250.000 ( 389 CZ | 389 NH1 | 389 HH11) 125.143 119.999 5.144 0.403 50.000 ( 389 HH11| 389 NH1 | 389 HH12) 113.068 120.002 -6.934 0.732 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 41 RMS deviation= 1.187 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.18667 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 41.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 17 CA | 17 C | 18 N | 18 CA ) 174.382 180.000 5.618 0.961 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) 173.912 180.000 6.088 1.129 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -167.490 180.000 -12.510 4.767 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -173.246 180.000 -6.754 1.390 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 174.025 180.000 5.975 1.087 100.000 0 ( 90 CA | 90 C | 91 N | 91 CA ) 174.704 180.000 5.296 0.854 100.000 0 ( 317 CA | 317 C | 318 N | 318 CA ) 172.564 180.000 7.436 1.684 100.000 0 ( 346 CA | 346 C | 347 N | 347 CA ) -173.385 180.000 -6.615 1.333 100.000 0 ( 347 CA | 347 C | 348 N | 348 CA ) 174.944 180.000 5.056 0.779 100.000 0 ( 353 CA | 353 C | 354 N | 354 CA ) 173.227 180.000 6.773 1.397 100.000 0 ( 377 CA | 377 C | 378 N | 378 CA ) -171.913 180.000 -8.087 1.992 100.000 0 ( 391 CA | 391 C | 392 N | 392 CA ) -173.569 180.000 -6.431 1.260 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.117 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.11748 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 12.0000 (real) X-PLOR> X-PLOR> if ($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 7360 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7360 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 357959 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-7010.843 grad(E)=2.986 E(BOND)=78.927 E(ANGL)=323.950 | | E(DIHE)=823.248 E(IMPR)=87.523 E(VDW )=-799.046 E(ELEC)=-7602.440 | | E(HARM)=0.000 E(CDIH)=5.863 E(NCS )=0.000 E(NOE )=71.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 7360 ASSFIL: file /u/francis/znf42/9valid/160b-dup/refined_input/refined_4.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= 7360 current= 0 HEAP: maximum use= 2943210 current use= 822672 X-PLOR: total CPU time= 1529.2900 s X-PLOR: entry time at 16:22:52 21-Dec-05 X-PLOR: exit time at 16:48:22 21-Dec-05